Commit 46636867 authored by sjplimp's avatar sjplimp
Browse files 

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3685 f3b2605a-c512-4ea7-a41b-209d697bcdaa
parent 2c8f1d37

src/DSMC/pair_dsmc.cpp

+2 −2
Original line number Diff line number Diff line
@@ -158,9 +158,9 @@ void PairDSMC::compute(int eflag, int vflag) 
	  convert_double_to_equivalent_int(num_of_collisions_double);



        if (num_of_collisions > number_of_A) 

	  error->warning("num_of_collisions > number_of_A");

	  error->warning("Pair dsmc: num_of_collisions > number_of_A");

        if (num_of_collisions > number_of_B) 

	  error->warning("num_of_collisions > number_of_B");

	  error->warning("Pair dsmc: num_of_collisions > number_of_B");



        // perform collisions on pairs of particles in icell

src/GPU/pair_gayberne_gpu.cpp

+4 −4
Original line number Diff line number Diff line
@@ -114,7 +114,7 @@ void PairGayBerneGPU::compute(int eflag, int vflag) 
  if (eflag || vflag) ev_setup(eflag,vflag);

  else evflag = vflag_fdotr = 0;

  if (vflag_atom) 

    error->all("Per-atom virial not available with GPU Gay-Berne.");

    error->all("Per-atom virial not available with GPU Gay-Berne");



  int nlocal = atom->nlocal;

  int nall = nlocal + atom->nghost;
@@ -151,7 +151,7 @@ void PairGayBerneGPU::compute(int eflag, int vflag) 
                                        success);

  #endif

  if (!success)

    error->one("Total # of atoms exceeds maximum allowed per GPGPU.\n");

    error->one("Total # of atoms exceeds maximum allowed per GPGPU");

  

  // copy atom data to GPU

  gb_gpu_atom(atom->x,atom->quat,atom->type,rebuild,my_thread);
@@ -324,7 +324,7 @@ void PairGayBerneGPU::init_style() 
                             lj1, lj2, lj3, lj4, offset, force->special_lj, 

                             neighbor->oneatom, my_thread, my_gpu);

    if (!init_ok)

      error->one("AT LEAST ONE PROCESS COULD NOT ALLOCATE A CUDA-ENABLED GPU.");

      error->one("At least one process could not allocate a CUDA-enabled gpu");

    

    if (ij_new[my_thread]!=NULL)

      delete [] ij_new[my_thread];
@@ -335,7 +335,7 @@ void PairGayBerneGPU::init_style() 
  neighbor->requests[irequest]->half = 0;

  neighbor->requests[irequest]->full = 1;

  if (force->newton_pair) 

    error->all("Cannot use newton with GPU GayBerne pair style.");

    error->all("Cannot use newton pair with GPU GayBerne pair style");



  if (comm->me == 0 && screen) {

    printf("\n-------------------------------------");

src/GPU/pair_lj_cut_gpu.cpp

+4 −4
Original line number Diff line number Diff line
@@ -95,7 +95,7 @@ void PairLJCutGPU::compute(int eflag, int vflag) 
  if (eflag || vflag) ev_setup(eflag,vflag);

  else evflag = vflag_fdotr = 0;

  if (vflag_atom) 

    error->all("Per-atom virial not available with GPU Gay-Berne.");

    error->all("Per-atom virial not available with GPU lj/cut");



  int nlocal = atom->nlocal;

  int nall = nlocal + atom->nghost;
@@ -111,7 +111,7 @@ void PairLJCutGPU::compute(int eflag, int vflag) 
  // copy nbors to GPU

  if (rebuild)

    if (!lj_gpu_reset_nbors(nall, inum, ilist, list->numneigh))

      error->one("Total # of atoms exceed maximum allowed per GPGPU.\n");

      error->one("Total # of atoms exceeds maximum allowed per GPGPU");

  

  // copy atom data to GPU

  lj_gpu_atom(atom->x,atom->type,rebuild);
@@ -225,7 +225,7 @@ void PairLJCutGPU::init_style() 


  if (!lj_gpu_init(ij_size, atom->ntypes+1, cutsq, sigma, epsilon, lj1, lj2,lj3, 

                   lj4, offset, force->special_lj, neighbor->oneatom, my_gpu))

    error->one("AT LEAST ONE PROCESS COULD NOT ALLOCATE A CUDA-ENABLED GPU.");

    error->one("At least one process could not allocate a CUDA-enabled gpu");

    

  if (ij_new!=NULL)

    delete [] ij_new;
@@ -235,7 +235,7 @@ void PairLJCutGPU::init_style() 
  neighbor->requests[irequest]->half = 0;

  neighbor->requests[irequest]->full = 1;

  if (force->newton_pair) 

    error->all("Cannot use newton with GPU LJCut pair style.");

    error->all("Cannot use newton pair with GPU lj/cut pair style");



  if (comm->me == 0 && screen) {

    printf("\n-------------------------------------");

src/Makefile.package

+4 −4
Original line number Diff line number Diff line
@@ -2,8 +2,8 @@ 
# this file is auto-edited when those packages are included/excluded



PKG_INC =  -I../../lib/reax -I../../lib/poems -I../../lib/meam 

PKG_PATH = -L../../lib/reax -L../../lib/poems -L../../lib/meam 

PKG_LIB =  -lreax -lpoems -lmeam 

PKG_PATH = -L../../lib/reax -L../../lib/poems -L../../lib/meam -L../../lib/gpu 

PKG_LIB =  -lreax -lpoems -lmeam -lgpu 



PKG_SYSPATH = $(reax_SYSPATH) $(meam_SYSPATH) 

PKG_SYSLIB =  $(reax_SYSLIB) $(meam_SYSLIB) 
PKG_SYSPATH = $(reax_SYSPATH) $(meam_SYSPATH) $(gpu_SYSPATH) 

PKG_SYSLIB =  $(reax_SYSLIB) $(meam_SYSLIB) $(gpu_SYSLIB)

src/PRD/compute_event_displace.cpp

+1 −1
Original line number Diff line number Diff line
@@ -44,7 +44,7 @@ ComputeEventDisplace::ComputeEventDisplace(LAMMPS *lmp, int narg, char **arg) : 


  double displace_dist = atof(arg[3]);

  if (displace_dist <= 0.0) 

    error->all("Distnace must be > 0 for compute event/displace");

    error->all("Distance must be > 0 for compute event/displace");

  displace_distsq = displace_dist * displace_dist;



  // fix event ID will be set later by PRD

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