From b63acf68437bffb59f91694179e0621fa65dcfad Mon Sep 17 00:00:00 2001 From: Rodolfo Leite Date: Tue, 24 Oct 2017 11:11:10 -0200 Subject: [PATCH 001/134] Added the UFM files (doc/src - lib/gpu - src) --- doc/src/Eqs/pair_ufm.jpg | Bin 0 -> 17830 bytes doc/src/Eqs/pair_ufm.tex | 14 ++ doc/src/pair_ufm.txt | 135 ++++++++++++ lib/gpu/Nvidia.makefile | 18 +- lib/gpu/README | 1 + lib/gpu/lal_ufm.cpp | 172 ++++++++++++++++ lib/gpu/lal_ufm.cu | 188 +++++++++++++++++ lib/gpu/lal_ufm.h | 86 ++++++++ src/GPU/Install.sh | 2 + src/GPU/pair_ufm_gpu.cpp | 240 ++++++++++++++++++++++ src/GPU/pair_ufm_gpu.h | 65 ++++++ src/OPT/Install.sh | 2 + src/OPT/pair_ufm_opt.cpp | 197 ++++++++++++++++++ src/OPT/pair_ufm_opt.h | 45 ++++ src/USER-OMP/pair_ufm_omp.cpp | 159 ++++++++++++++ src/USER-OMP/pair_ufm_omp.h | 50 +++++ src/pair_ufm.cpp | 376 ++++++++++++++++++++++++++++++++++ src/pair_ufm.h | 76 +++++++ 18 files changed, 1824 insertions(+), 2 deletions(-) create mode 100644 doc/src/Eqs/pair_ufm.jpg create 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lal_base_atomic.h + $(CUDR) -o $@ -c lal_ufm_ext.cpp -I$(OBJ_DIR) + $(OBJ_DIR)/lal_dpd.o: $(ALL_H) lal_dpd.h lal_dpd.cpp $(OBJ_DIR)/dpd_cubin.h $(OBJ_DIR)/lal_base_dpd.o $(CUDR) -o $@ -c lal_dpd.cpp -I$(OBJ_DIR) diff --git a/lib/gpu/README b/lib/gpu/README index b26897e885..15b65516ac 100644 --- a/lib/gpu/README +++ b/lib/gpu/README @@ -135,6 +135,7 @@ Current styles supporting GPU acceleration: 38 yukawa/colloid 39 yukawa 40 pppm + 41 ufm MULTIPLE LAMMPS PROCESSES diff --git a/lib/gpu/lal_ufm.cpp b/lib/gpu/lal_ufm.cpp new file mode 100644 index 0000000000..c7aa2cca39 --- /dev/null +++ b/lib/gpu/lal_ufm.cpp @@ -0,0 +1,172 @@ +/*************************************************************************** + ufm.cpp + ------------------- + Rodolfo Paula Leite (Unicamp/Brazil) + Maurice de Koning (Unicamp/Brazil) + + Class for acceleration of the ufm pair style. + + __________________________________________________________________________ + This file is part of the LAMMPS Accelerator Library (LAMMPS_AL) + __________________________________________________________________________ + + begin : + email : pl.rodolfo@gmail.com + dekoning@ifi.unicamp.br + ***************************************************************************/ + +#if defined(USE_OPENCL) +#include "ufm_cl.h" +#elif defined(USE_CUDART) +const char *ufm=0; +#else +#include "ufm_cubin.h" +#endif + +#include "lal_ufm.h" +#include +using namespace LAMMPS_AL; +#define UFMT UFM + +extern Device device; + +template +UFMT::UFM() : BaseAtomic(), _allocated(false) { +} + +template +UFMT::~UFM() { + clear(); +} + +template +int UFMT::bytes_per_atom(const int max_nbors) const { + return this->bytes_per_atom_atomic(max_nbors); +} + +template +int UFMT::init(const int ntypes, + double **host_cutsq, double **host_uf1, + double **host_uf2, double **host_uf3, + double **host_uf4, double **host_offset, + double *host_special_lj, const int nlocal, + const int nall, const int max_nbors, + const int maxspecial, const double cell_size, + const double gpu_split, FILE *_screen) { + int success; + success=this->init_atomic(nlocal,nall,max_nbors,maxspecial,cell_size,gpu_split, + _screen,ufm,"k_ufm"); + if (success!=0) + return success; + + // If atom type constants fit in shared memory use fast kernel + int lj_types=ntypes; + shared_types=false; + int max_shared_types=this->device->max_shared_types(); + if (lj_types<=max_shared_types && this->_block_size>=max_shared_types) { + lj_types=max_shared_types; + shared_types=true; + } + _lj_types=lj_types; + + // Allocate a host write buffer for data initialization + UCL_H_Vec host_write(lj_types*lj_types*32,*(this->ucl_device), + UCL_WRITE_ONLY); + + for (int i=0; iucl_device),UCL_READ_ONLY); + this->atom->type_pack4(ntypes,lj_types,uf1,host_write,host_uf1,host_uf2, + host_cutsq); + + uf3.alloc(lj_types*lj_types,*(this->ucl_device),UCL_READ_ONLY); + this->atom->type_pack4(ntypes,lj_types,uf3,host_write,host_uf3,host_uf4, + host_offset); + + UCL_H_Vec dview; + sp_lj.alloc(4,*(this->ucl_device),UCL_READ_ONLY); + dview.view(host_special_lj,4,*(this->ucl_device)); + ucl_copy(sp_lj,dview,false); + + _allocated=true; + this->_max_bytes=uf1.row_bytes()+uf3.row_bytes()+sp_lj.row_bytes(); + return 0; +} + +template +void UFMT::reinit(const int ntypes, double **host_cutsq, double **host_uf1, + double **host_uf2, double **host_uf3, + double **host_uf4, double **host_offset) { + // Allocate a host write buffer for data initialization + UCL_H_Vec host_write(_lj_types*_lj_types*32,*(this->ucl_device), + UCL_WRITE_ONLY); + + for (int i=0; i<_lj_types*_lj_types; i++) + host_write[i]=0.0; + + this->atom->type_pack4(ntypes,_lj_types,uf1,host_write,host_uf1,host_uf2, + host_cutsq); + this->atom->type_pack4(ntypes,_lj_types,uf3,host_write,host_uf3,host_uf4, + host_offset); +} + +template +void UFMT::clear() { + if (!_allocated) + return; + _allocated=false; + + uf1.clear(); + uf3.clear(); + sp_lj.clear(); + this->clear_atomic(); +} + +template +double UFMT::host_memory_usage() const { + return this->host_memory_usage_atomic()+sizeof(UFM); +} + +// --------------------------------------------------------------------------- +// Calculate energies, forces, and torques +// --------------------------------------------------------------------------- +template +void UFMT::loop(const bool _eflag, const bool _vflag) { + // Compute the block size and grid size to keep all cores busy + const int BX=this->block_size(); + int eflag, vflag; + if (_eflag) + eflag=1; + else + eflag=0; + + if (_vflag) + vflag=1; + else + vflag=0; + + int GX=static_cast(ceil(static_cast(this->ans->inum())/ + (BX/this->_threads_per_atom))); + + int ainum=this->ans->inum(); + int nbor_pitch=this->nbor->nbor_pitch(); + this->time_pair.start(); + if (shared_types) { + this->k_pair_fast.set_size(GX,BX); + this->k_pair_fast.run(&this->atom->x, &uf1, &uf3, &sp_lj, + &this->nbor->dev_nbor, &this->_nbor_data->begin(), + &this->ans->force, &this->ans->engv, &eflag, + &vflag, &ainum, &nbor_pitch, + &this->_threads_per_atom); + } else { + this->k_pair.set_size(GX,BX); + this->k_pair.run(&this->atom->x, &uf1, &uf3, &_lj_types, &sp_lj, + &this->nbor->dev_nbor, &this->_nbor_data->begin(), + &this->ans->force, &this->ans->engv, &eflag, &vflag, + &ainum, &nbor_pitch, &this->_threads_per_atom); + } + this->time_pair.stop(); +} + +template class UFM; diff --git a/lib/gpu/lal_ufm.cu b/lib/gpu/lal_ufm.cu new file mode 100644 index 0000000000..51c4df3b5b --- /dev/null +++ b/lib/gpu/lal_ufm.cu @@ -0,0 +1,188 @@ +/*************************************************************************** + ufm.cu + ------------------- + Rodolfo Paula Leite (Unicamp/Brazil) + Maurice de Koning (Unicamp/Brazil) + + Device code for acceleration of the ufm pair style + + __________________________________________________________________________ + This file is part of the LAMMPS Accelerator Library (LAMMPS_AL) + __________________________________________________________________________ + + begin : + email : pl.rodolfo@gmail.com + dekoning@ifi.unicamp.br + ***************************************************************************/ + +#ifdef NV_KERNEL +#include "lal_aux_fun1.h" +#ifndef _DOUBLE_DOUBLE +texture pos_tex; +#else +texture pos_tex; +#endif +#else +#define pos_tex x_ +#endif + +__kernel void k_ufm(const __global numtyp4 *restrict x_, + const __global numtyp4 *restrict uf1, + const __global numtyp4 *restrict uf3, + const int lj_types, + const __global numtyp *restrict sp_lj, + const __global int * dev_nbor, + const __global int * dev_packed, + __global acctyp4 *restrict ans, + __global acctyp *restrict engv, + const int eflag, const int vflag, const int inum, + const int nbor_pitch, const int t_per_atom) { + int tid, ii, offset; + atom_info(t_per_atom,ii,tid,offset); + + acctyp energy=(acctyp)0; + acctyp4 f; + f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0; + acctyp virial[6]; + for (int i=0; i<6; i++) + virial[i]=(acctyp)0; + + if (ii0) { + energy += - factor_lj * uf3[mtype].x*log(1.0 - expuf) - uf3[mtype].z; + } + if (vflag>0) { + virial[0] += delx*delx*force; + virial[1] += dely*dely*force; + virial[2] += delz*delz*force; + virial[3] += delx*dely*force; + virial[4] += delx*delz*force; + virial[5] += dely*delz*force; + } + } + + } // for nbor + store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, + ans,engv); + } // if ii +} + +__kernel void k_ufm_fast(const __global numtyp4 *restrict x_, + const __global numtyp4 *restrict uf1_in, + const __global numtyp4 *restrict uf3_in, + const __global numtyp *restrict sp_lj_in, + const __global int * dev_nbor, + const __global int * dev_packed, + __global acctyp4 *restrict ans, + __global acctyp *restrict engv, + const int eflag, const int vflag, const int inum, + const int nbor_pitch, const int t_per_atom) { + int tid, ii, offset; + atom_info(t_per_atom,ii,tid,offset); + + __local numtyp4 uf1[MAX_SHARED_TYPES*MAX_SHARED_TYPES]; + __local numtyp4 uf3[MAX_SHARED_TYPES*MAX_SHARED_TYPES]; + __local numtyp sp_lj[4]; + if (tid<4) + sp_lj[tid]=sp_lj_in[tid]; + if (tid0) + uf3[tid]=uf3_in[tid]; + } + + acctyp energy=(acctyp)0; + acctyp4 f; + f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0; + acctyp virial[6]; + for (int i=0; i<6; i++) + virial[i]=(acctyp)0; + + __syncthreads(); + + if (ii0) { + energy += - factor_lj * uf3[mtype].x * log(1.0 - expuf) - uf3[mtype].z; + } + if (vflag>0) { + virial[0] += delx*delx*force; + virial[1] += dely*dely*force; + virial[2] += delz*delz*force; + virial[3] += delx*dely*force; + virial[4] += delx*delz*force; + virial[5] += dely*delz*force; + } + } + + } // for nbor + store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, + ans,engv); + } // if ii +} + diff --git a/lib/gpu/lal_ufm.h b/lib/gpu/lal_ufm.h new file mode 100644 index 0000000000..aeeaacbe99 --- /dev/null +++ b/lib/gpu/lal_ufm.h @@ -0,0 +1,86 @@ +/*************************************************************************** + ufm.h + ------------------- + Rodolfo Paula Leite (Unicamp/Brazil) + Maurice de Koning (Unicamp/Brazil) + + Class for acceleration of the ufm pair style. + + __________________________________________________________________________ + This file is part of the LAMMPS Accelerator Library (LAMMPS_AL) + __________________________________________________________________________ + + begin : + email : pl.rodolfo@gmail.com + dekoning@ifi.unicamp.br + ***************************************************************************/ + +#ifndef LAL_UFM_H +#define LAL_UFM_H + +#include "lal_base_atomic.h" + +namespace LAMMPS_AL { + +template +class UFM : public BaseAtomic { + public: + UFM(); + ~UFM(); + + /// Clear any previous data and set up for a new LAMMPS run + /** \param max_nbors initial number of rows in the neighbor matrix + * \param cell_size cutoff + skin + * \param gpu_split fraction of particles handled by device + * + * Returns: + * - 0 if successfull + * - -1 if fix gpu not found + * - -3 if there is an out of memory error + * - -4 if the GPU library was not compiled for GPU + * - -5 Double precision is not supported on card **/ + int init(const int ntypes, double **host_cutsq, + double **host_uf1, double **host_uf2, double **host_uf3, + double **host_uf4, double **host_offset, double *host_special_lj, + const int nlocal, const int nall, const int max_nbors, + const int maxspecial, const double cell_size, + const double gpu_split, FILE *screen); + + /// Send updated coeffs from host to device (to be compatible with fix adapt) + void reinit(const int ntypes, double **host_cutsq, + double **host_uf1, double **host_uf2, double **host_uf3, + double **host_uf4, double **host_offset); + + /// Clear all host and device data + /** \note This is called at the beginning of the init() routine **/ + void clear(); + + /// Returns memory usage on device per atom + int bytes_per_atom(const int max_nbors) const; + + /// Total host memory used by library for pair style + double host_memory_usage() const; + + // --------------------------- TYPE DATA -------------------------- + + /// uf1.x = uf1, uf1.y = uf2, uf1.z = cutsq + UCL_D_Vec uf1; + /// uf3.x = uf3, uf3.y = uf4, uf3.z = offset + UCL_D_Vec uf3; + /// Special LJ values + UCL_D_Vec sp_lj; + + /// If atom type constants fit in shared memory, use fast kernels + bool shared_types; + + /// Number of atom types + int _lj_types; + + private: + bool _allocated; + void loop(const bool _eflag, const bool _vflag); +}; + +} + +#endif diff --git a/src/GPU/Install.sh b/src/GPU/Install.sh index f4aeaa2706..88f47a3dc4 100644 --- a/src/GPU/Install.sh +++ b/src/GPU/Install.sh @@ -131,6 +131,8 @@ action pair_zbl_gpu.cpp action pair_zbl_gpu.h action pppm_gpu.cpp pppm.cpp action pppm_gpu.h pppm.cpp +action pair_ufm_gpu.cpp +action pair_ufm_gpu.h # edit 2 Makefile.package files to include/exclude package info diff --git a/src/GPU/pair_ufm_gpu.cpp b/src/GPU/pair_ufm_gpu.cpp new file mode 100644 index 0000000000..96af0dc069 --- /dev/null +++ b/src/GPU/pair_ufm_gpu.cpp @@ -0,0 +1,240 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. + ------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: + Rodolfo Paula Leite (Unicamp/Brazil) - pl.rodolfo@gmail.com + Maurice de Koning (Unicamp/Brazil) - dekoning@ifi.unicamp.br + ------------------------------------------------------------------------- */ + +#include +#include +#include +#include "pair_ufm_gpu.h" +#include "atom.h" +#include "atom_vec.h" +#include "comm.h" +#include "force.h" +#include "neighbor.h" +#include "neigh_list.h" +#include "integrate.h" +#include "memory.h" +#include "error.h" +#include "neigh_request.h" +#include "universe.h" +#include "update.h" +#include "domain.h" +#include +#include "gpu_extra.h" + +using namespace LAMMPS_NS; + +// External functions from cuda library for atom decomposition + +int ufml_gpu_init(const int ntypes, double **cutsq, double **host_uf1, + double **host_uf2, double **host_uf3, double **host_uf4, + double **offset, double *special_lj, const int nlocal, + const int nall, const int max_nbors, const int maxspecial, + const double cell_size, int &gpu_mode, FILE *screen); + +int ufml_gpu_reinit(const int ntypes, double **cutsq, double **host_uf1, + double **host_uf2, double **host_uf3, double **host_uf4, + double **offset); + +void ufml_gpu_clear(); +int ** ufml_gpu_compute_n(const int ago, const int inum, + const int nall, double **host_x, int *host_type, + double *sublo, double *subhi, tagint *tag, int **nspecial, + tagint **special, const bool eflag, const bool vflag, + const bool eatom, const bool vatom, int &host_start, + int **ilist, int **jnum, + const double cpu_time, bool &success); +void ufml_gpu_compute(const int ago, const int inum, const int nall, + double **host_x, int *host_type, int *ilist, int *numj, + int **firstneigh, const bool eflag, const bool vflag, + const bool eatom, const bool vatom, int &host_start, + const double cpu_time, bool &success); +double ufml_gpu_bytes(); + +/* ---------------------------------------------------------------------- */ + +PairUFMGPU::PairUFMGPU(LAMMPS *lmp) : PairUFM(lmp), gpu_mode(GPU_FORCE) +{ + respa_enable = 0; + cpu_time = 0.0; + GPU_EXTRA::gpu_ready(lmp->modify, lmp->error); +} + +/* ---------------------------------------------------------------------- + free all arrays +------------------------------------------------------------------------- */ + +PairUFMGPU::~PairUFMGPU() +{ + ufml_gpu_clear(); +} + +/* ---------------------------------------------------------------------- */ + +void PairUFMGPU::compute(int eflag, int vflag) +{ + if (eflag || vflag) ev_setup(eflag,vflag); + else evflag = vflag_fdotr = 0; + + int nall = atom->nlocal + atom->nghost; + int inum, host_start; + + bool success = true; + int *ilist, *numneigh, **firstneigh; + if (gpu_mode != GPU_FORCE) { + inum = atom->nlocal; + firstneigh = ufml_gpu_compute_n(neighbor->ago, inum, nall, + atom->x, atom->type, domain->sublo, + domain->subhi, atom->tag, atom->nspecial, + atom->special, eflag, vflag, eflag_atom, + vflag_atom, host_start, + &ilist, &numneigh, cpu_time, success); + } else { + inum = list->inum; + ilist = list->ilist; + numneigh = list->numneigh; + firstneigh = list->firstneigh; + ufml_gpu_compute(neighbor->ago, inum, nall, atom->x, atom->type, + ilist, numneigh, firstneigh, eflag, vflag, eflag_atom, + vflag_atom, host_start, cpu_time, success); + } + if (!success) + error->one(FLERR,"Insufficient memory on accelerator"); + + if (host_startnewton_pair) + error->all(FLERR,"Cannot use newton pair with ufm/gpu pair style"); + + // Repeat cutsq calculation because done after call to init_style + double maxcut = -1.0; + double cut; + for (int i = 1; i <= atom->ntypes; i++) { + for (int j = i; j <= atom->ntypes; j++) { + if (setflag[i][j] != 0 || (setflag[i][i] != 0 && setflag[j][j] != 0)) { + cut = init_one(i,j); + cut *= cut; + if (cut > maxcut) + maxcut = cut; + cutsq[i][j] = cutsq[j][i] = cut; + } else + cutsq[i][j] = cutsq[j][i] = 0.0; + } + } + double cell_size = sqrt(maxcut) + neighbor->skin; + + int maxspecial=0; + if (atom->molecular) + maxspecial=atom->maxspecial; + int success = ufml_gpu_init(atom->ntypes+1, cutsq, uf1, uf2, uf3, uf4, + offset, force->special_lj, atom->nlocal, + atom->nlocal+atom->nghost, 300, maxspecial, + cell_size, gpu_mode, screen); + GPU_EXTRA::check_flag(success,error,world); + + if (gpu_mode == GPU_FORCE) { + int irequest = neighbor->request(this,instance_me); + neighbor->requests[irequest]->half = 0; + neighbor->requests[irequest]->full = 1; + } +} + +/* ---------------------------------------------------------------------- */ + +void PairUFMGPU::reinit() +{ + Pair::reinit(); + + ufml_gpu_reinit(atom->ntypes+1, cutsq, uf1, uf2, uf3, uf4, offset); +} + +/* ---------------------------------------------------------------------- */ + +double PairUFMGPU::memory_usage() +{ + double bytes = Pair::memory_usage(); + return bytes + ufml_gpu_bytes(); +} + +/* ---------------------------------------------------------------------- */ + +void PairUFMGPU::cpu_compute(int start, int inum, int eflag, int vflag, + int *ilist, int *numneigh, int **firstneigh) { + int i,j,ii,jj,jnum,itype,jtype; + double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair; + double rsq,expuf,factor_lj; + int *jlist; + + double **x = atom->x; + double **f = atom->f; + int *type = atom->type; + double *special_lj = force->special_lj; + + + // loop over neighbors of my atoms + + for (ii = start; ii < inum; ii++) { + i = ilist[ii]; + xtmp = x[i][0]; + ytmp = x[i][1]; + ztmp = x[i][2]; + itype = type[i]; + jlist = firstneigh[i]; + jnum = numneigh[i]; + + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + factor_lj = special_lj[sbmask(j)]; + j &= NEIGHMASK; + + delx = xtmp - x[j][0]; + dely = ytmp - x[j][1]; + delz = ztmp - x[j][2]; + rsq = delx*delx + dely*dely + delz*delz; + jtype = type[j]; + + if (rsq < cutsq[itype][jtype]) { + expuf = exp(- rsq * uf2[itype][jtype]); + fpair = factor_lj * uf1[itype][jtype] * expuf /(1.0 - expuf); + + f[i][0] += delx*fpair; + f[i][1] += dely*fpair; + f[i][2] += delz*fpair; + + if (eflag) { + evdwl = -factor_lj * uf3[itype][jtype] * log(1.0 - expuf) - offset[itype][jtype]; + } + + if (evflag) ev_tally_full(i,evdwl,0.0,fpair,delx,dely,delz); + } + } + } +} diff --git a/src/GPU/pair_ufm_gpu.h b/src/GPU/pair_ufm_gpu.h new file mode 100644 index 0000000000..59b883f3aa --- /dev/null +++ b/src/GPU/pair_ufm_gpu.h @@ -0,0 +1,65 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: + Rodolfo Paula Leite (Unicamp/Brazil) - pl.rodolfo@gmail.com + Maurice de Koning (Unicamp/Brazil) - dekoning@ifi.unicamp.br + ------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS + +PairStyle(ufm/gpu,PairUFMGPU) + +#else + +#ifndef LMP_PAIR_UFM_GPU_H +#define LMP_PAIR_UFM_GPU_H + +#include "pair_ufm.h" + +namespace LAMMPS_NS { + +class PairUFMGPU : public PairUFM { + public: + PairUFMGPU(LAMMPS *lmp); + ~PairUFMGPU(); + void cpu_compute(int, int, int, int, int *, int *, int **); + void compute(int, int); + void init_style(); + void reinit(); + double memory_usage(); + + enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH }; + + private: + int gpu_mode; + double cpu_time; +}; + +} +#endif +#endif + +/* ERROR/WARNING messages: + +E: Insufficient memory on accelerator + +There is insufficient memory on one of the devices specified for the gpu +package + +E: Cannot use newton pair with ufm/gpu pair style + +Self-explanatory. + +*/ diff --git a/src/OPT/Install.sh b/src/OPT/Install.sh index ca1231c615..c6ae2b914b 100644 --- a/src/OPT/Install.sh +++ b/src/OPT/Install.sh @@ -46,3 +46,5 @@ action pair_lj_long_coul_long_opt.cpp pair_lj_long_coul_long.cpp action pair_lj_long_coul_long_opt.h pair_lj_long_coul_long.cpp action pair_morse_opt.cpp action pair_morse_opt.h +action pair_ufm_opt.cpp +action pair_ufm_opt.h diff --git a/src/OPT/pair_ufm_opt.cpp b/src/OPT/pair_ufm_opt.cpp new file mode 100644 index 0000000000..1cf504674d --- /dev/null +++ b/src/OPT/pair_ufm_opt.cpp @@ -0,0 +1,197 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: + Rodolfo Paula Leite (Unicamp/Brazil) - pl.rodolfo@gmail.com + Maurice de Koning (Unicamp/Brazil) - dekoning@ifi.unicamp.br + ------------------------------------------------------------------------- */ + +#include +#include "pair_ufm_opt.h" +#include "atom.h" +#include "force.h" +#include "neigh_list.h" + +using namespace LAMMPS_NS; + +/* ---------------------------------------------------------------------- */ + +PairUFMOpt::PairUFMOpt(LAMMPS *lmp) : PairUFM(lmp) {} + +/* ---------------------------------------------------------------------- */ + +void PairUFMOpt::compute(int eflag, int vflag) +{ + if (eflag || vflag) ev_setup(eflag,vflag); + else evflag = vflag_fdotr = 0; + + if (evflag) { + if (eflag) { + if (force->newton_pair) return eval<1,1,1>(); + else return eval<1,1,0>(); + } else { + if (force->newton_pair) return eval<1,0,1>(); + else return eval<1,0,0>(); + } + } else { + if (force->newton_pair) return eval<0,0,1>(); + else return eval<0,0,0>(); + } +} + +/* ---------------------------------------------------------------------- */ + +template < int EVFLAG, int EFLAG, int NEWTON_PAIR > +void PairUFMOpt::eval() +{ + typedef struct { double x,y,z; } vec3_t; + + typedef struct { + double cutsq,uf1,uf2,uf3,uf4,scale,offset; + double _pad[2]; + } fast_alpha_t; + + int i,j,ii,jj,inum,jnum,itype,jtype,sbindex; + double factor_lj; + double evdwl = 0.0; + + double** _noalias x = atom->x; + double** _noalias f = atom->f; + int* _noalias type = atom->type; + int nlocal = atom->nlocal; + double* _noalias special_lj = force->special_lj; + + inum = list->inum; + int* _noalias ilist = list->ilist; + int** _noalias firstneigh = list->firstneigh; + int* _noalias numneigh = list->numneigh; + + vec3_t* _noalias xx = (vec3_t*)x[0]; + vec3_t* _noalias ff = (vec3_t*)f[0]; + + int ntypes = atom->ntypes; + int ntypes2 = ntypes*ntypes; + + fast_alpha_t* _noalias fast_alpha = + (fast_alpha_t*) malloc(ntypes2*sizeof(fast_alpha_t)); + for (i = 0; i < ntypes; i++) for (j = 0; j < ntypes; j++) { + fast_alpha_t& a = fast_alpha[i*ntypes+j]; + a.cutsq = cutsq[i+1][j+1]; + a.uf1 = uf1[i+1][j+1]; + a.uf2 = uf2[i+1][j+1]; + a.uf3 = uf3[i+1][j+1]; + a.uf4 = uf4[i+1][j+1]; + a.scale = scale[i+1][j+1]; + a.offset = offset[i+1][j+1]; + } + fast_alpha_t* _noalias tabsix = fast_alpha; + + // loop over neighbors of my atoms + + for (ii = 0; ii < inum; ii++) { + i = ilist[ii]; + double xtmp = xx[i].x; + double ytmp = xx[i].y; + double ztmp = xx[i].z; + itype = type[i] - 1; + int* _noalias jlist = firstneigh[i]; + jnum = numneigh[i]; + + double tmpfx = 0.0; + double tmpfy = 0.0; + double tmpfz = 0.0; + + fast_alpha_t* _noalias tabsixi = (fast_alpha_t*)&tabsix[itype*ntypes]; + + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + sbindex = sbmask(j); + + if (sbindex == 0) { + double delx = xtmp - xx[j].x; + double dely = ytmp - xx[j].y; + double delz = ztmp - xx[j].z; + double rsq = delx*delx + dely*dely + delz*delz; + + jtype = type[j] - 1; + + fast_alpha_t& a = tabsixi[jtype]; + + if (rsq < a.cutsq) { + double expuf = exp(- rsq * a.uf2); + double fpair = a.scale * a.uf1 * expuf / (1.0 - expuf); + + tmpfx += delx*fpair; + tmpfy += dely*fpair; + tmpfz += delz*fpair; + if (NEWTON_PAIR || j < nlocal) { + ff[j].x -= delx*fpair; + ff[j].y -= dely*fpair; + ff[j].z -= delz*fpair; + } + + if (EFLAG) evdwl = - a.uf3 * log(1.0 - expuf) - a.offset; + + if (EVFLAG) + ev_tally(i,j,nlocal,NEWTON_PAIR, + evdwl,0.0,fpair,delx,dely,delz); + } + + } else { + factor_lj = special_lj[sbindex]; + j &= NEIGHMASK; + + double delx = xtmp - xx[j].x; + double dely = ytmp - xx[j].y; + double delz = ztmp - xx[j].z; + double rsq = delx*delx + dely*dely + delz*delz; + + int jtype1 = type[j]; + jtype = jtype1 - 1; + + fast_alpha_t& a = tabsixi[jtype]; + if (rsq < a.cutsq) { + fast_alpha_t& a = tabsixi[jtype]; + double expuf = exp(- rsq * a.uf2); + double fpair = a.scale * factor_lj * a.uf1 * expuf / (1.0 - expuf); + + tmpfx += delx*fpair; + tmpfy += dely*fpair; + tmpfz += delz*fpair; + if (NEWTON_PAIR || j < nlocal) { + ff[j].x -= delx*fpair; + ff[j].y -= dely*fpair; + ff[j].z -= delz*fpair; + } + + if (EFLAG) { + evdwl = - a.uf3 * log(1.0 - expuf) - a.offset; + evdwl *= factor_lj; + } + + if (EVFLAG) ev_tally(i,j,nlocal,NEWTON_PAIR, + evdwl,0.0,fpair,delx,dely,delz); + } + } + } + + ff[i].x += tmpfx; + ff[i].y += tmpfy; + ff[i].z += tmpfz; + } + + free(fast_alpha); fast_alpha = 0; + + if (vflag_fdotr) virial_fdotr_compute(); +} diff --git a/src/OPT/pair_ufm_opt.h b/src/OPT/pair_ufm_opt.h new file mode 100644 index 0000000000..edac708403 --- /dev/null +++ b/src/OPT/pair_ufm_opt.h @@ -0,0 +1,45 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: + Rodolfo Paula Leite (Unicamp/Brazil) - pl.rodolfo@gmail.com + Maurice de Koning (Unicamp/Brazil) - dekoning@ifi.unicamp.br + ------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS + +PairStyle(ufm/opt,PairUFMOpt) + +#else + +#ifndef LMP_PAIR_UFM_OPT_H +#define LMP_PAIR_UFM_OPT_H + +#include "pair_ufm.h" + +namespace LAMMPS_NS { + +class PairUFMOpt : public PairUFM { + public: + PairUFMOpt(class LAMMPS *); + void compute(int, int); + + private: + template < int EVFLAG, int EFLAG, int NEWTON_PAIR > void eval(); +}; + +} + +#endif +#endif diff --git a/src/USER-OMP/pair_ufm_omp.cpp b/src/USER-OMP/pair_ufm_omp.cpp new file mode 100644 index 0000000000..b2e2cd29ee --- /dev/null +++ b/src/USER-OMP/pair_ufm_omp.cpp @@ -0,0 +1,159 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + This software is distributed under the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: + Rodolfo Paula Leite (Unicamp/Brazil) - pl.rodolfo@gmail.com + Maurice de Koning (Unicamp/Brazil) - dekoning@ifi.unicamp.br + ------------------------------------------------------------------------- */ + +#include +#include "pair_ufm_omp.h" +#include "atom.h" +#include "comm.h" +#include "force.h" +#include "neighbor.h" +#include "neigh_list.h" + +#include "suffix.h" +using namespace LAMMPS_NS; + +/* ---------------------------------------------------------------------- */ + +PairUFMOMP::PairUFMOMP(LAMMPS *lmp) : + PairUFM(lmp), ThrOMP(lmp, THR_PAIR) +{ + suffix_flag |= Suffix::OMP; + respa_enable = 0; +} + +/* ---------------------------------------------------------------------- */ + +void PairUFMOMP::compute(int eflag, int vflag) +{ + if (eflag || vflag) { + ev_setup(eflag,vflag); + } else evflag = vflag_fdotr = 0; + + const int nall = atom->nlocal + atom->nghost; + const int nthreads = comm->nthreads; + const int inum = list->inum; + +#if defined(_OPENMP) +#pragma omp parallel default(none) shared(eflag,vflag) +#endif + { + int ifrom, ito, tid; + + loop_setup_thr(ifrom, ito, tid, inum, nthreads); + ThrData *thr = fix->get_thr(tid); + thr->timer(Timer::START); + ev_setup_thr(eflag, vflag, nall, eatom, vatom, thr); + + if (evflag) { + if (eflag) { + if (force->newton_pair) eval<1,1,1>(ifrom, ito, thr); + else eval<1,1,0>(ifrom, ito, thr); + } else { + if (force->newton_pair) eval<1,0,1>(ifrom, ito, thr); + else eval<1,0,0>(ifrom, ito, thr); + } + } else { + if (force->newton_pair) eval<0,0,1>(ifrom, ito, thr); + else eval<0,0,0>(ifrom, ito, thr); + } + + thr->timer(Timer::PAIR); + reduce_thr(this, eflag, vflag, thr); + } // end of omp parallel region +} + +template +void PairUFMOMP::eval(int iifrom, int iito, ThrData * const thr) +{ + int i,j,ii,jj,jnum,itype,jtype; + double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair; + double rsq,expuf,factor; + int *ilist,*jlist,*numneigh,**firstneigh; + + evdwl = 0.0; + + const dbl3_t * _noalias const x = (dbl3_t *) atom->x[0]; + dbl3_t * _noalias const f = (dbl3_t *) thr->get_f()[0]; + const int * _noalias const type = atom->type; + const int nlocal = atom->nlocal; + const double * _noalias const special_lj = force->special_lj; + double fxtmp,fytmp,fztmp; + + ilist = list->ilist; + numneigh = list->numneigh; + firstneigh = list->firstneigh; + + // loop over neighbors of my atoms + + for (ii = iifrom; ii < iito; ++ii) { + + i = ilist[ii]; + xtmp = x[i].x; + ytmp = x[i].y; + ztmp = x[i].z; + itype = type[i]; + jlist = firstneigh[i]; + jnum = numneigh[i]; + fxtmp=fytmp=fztmp=0.0; + + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + factor = special_lj[sbmask(j)]; + j &= NEIGHMASK; + + delx = xtmp - x[j].x; + dely = ytmp - x[j].y; + delz = ztmp - x[j].z; + rsq = delx*delx + dely*dely + delz*delz; + jtype = type[j]; + + if (rsq < cutsq[itype][jtype]) { + expuf = exp(- rsq * uf2[itype][jtype]); + fpair = factor * scale[itype][jtype] * uf1[itype][jtype] * expuf /(1.0 - expuf); + + fxtmp += delx*fpair; + fytmp += dely*fpair; + fztmp += delz*fpair; + if (NEWTON_PAIR || j < nlocal) { + f[j].x -= delx*fpair; + f[j].y -= dely*fpair; + f[j].z -= delz*fpair; + } + + if (EFLAG) { + evdwl = -uf3[itype][jtype] * log(1.0 - expuf) - offset[itype][jtype]; + evdwl *= factor; + } + + if (EVFLAG) ev_tally_thr(this,i,j,nlocal,NEWTON_PAIR, + evdwl,0.0,fpair,delx,dely,delz,thr); + } + } + f[i].x += fxtmp; + f[i].y += fytmp; + f[i].z += fztmp; + } +} + +/* ---------------------------------------------------------------------- */ + +double PairUFMOMP::memory_usage() +{ + double bytes = memory_usage_thr(); + bytes += PairUFM::memory_usage(); + + return bytes; +} diff --git a/src/USER-OMP/pair_ufm_omp.h b/src/USER-OMP/pair_ufm_omp.h new file mode 100644 index 0000000000..2a01da15d0 --- /dev/null +++ b/src/USER-OMP/pair_ufm_omp.h @@ -0,0 +1,50 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: + Rodolfo Paula Leite (Unicamp/Brazil) - pl.rodolfo@gmail.com + Maurice de Koning (Unicamp/Brazil) - dekoning@ifi.unicamp.br + ------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS + +PairStyle(ufm/omp,PairUFMOMP) + +#else + +#ifndef LMP_PAIR_UFM_OMP_H +#define LMP_PAIR_UFM_OMP_H + +#include "pair_ufm.h" +#include "thr_omp.h" + +namespace LAMMPS_NS { + +class PairUFMOMP : public PairUFM, public ThrOMP { + + public: + PairUFMOMP(class LAMMPS *); + + virtual void compute(int, int); + virtual double memory_usage(); + + private: + template + void eval(int ifrom, int ito, ThrData * const thr); +}; + +} + +#endif +#endif diff --git a/src/pair_ufm.cpp b/src/pair_ufm.cpp new file mode 100644 index 0000000000..5307ced365 --- /dev/null +++ b/src/pair_ufm.cpp @@ -0,0 +1,376 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. + ------------------------------------------------------------------------- */ + +/* ----------------------------------------------------------------------- + Contributing author: + Rodolfo Paula Leite (Unicamp/Brazil) - pl.rodolfo@gmail.com + Maurice de Koning (Unicamp/Brazil) - dekoning@ifi.unicamp.br + ------------------------------------------------------------------------- */ + +#include "math.h" +#include "stdio.h" +#include "stdlib.h" +#include "string.h" +#include "pair_ufm.h" +#include "atom.h" +#include "comm.h" +#include "force.h" +#include "neighbor.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "update.h" +#include "integrate.h" +#include "respa.h" +#include "math_const.h" +#include "memory.h" +#include "error.h" + +using namespace LAMMPS_NS; +using namespace MathConst; + +/* ---------------------------------------------------------------------- */ + +PairUFM::PairUFM(LAMMPS *lmp) : Pair(lmp) +{ + writedata = 1; +} + +/* ---------------------------------------------------------------------- */ + +PairUFM::~PairUFM() +{ + if (allocated) { + memory->destroy(setflag); + memory->destroy(cutsq); + memory->destroy(cut); + memory->destroy(epsilon); + memory->destroy(sigma); + memory->destroy(scale); + memory->destroy(uf1); + memory->destroy(uf2); + memory->destroy(uf3); + memory->destroy(uf4); + memory->destroy(offset); + } +} + +/* ---------------------------------------------------------------------- */ + +void PairUFM::compute(int eflag, int vflag) +{ + int i,j,ii,jj,inum,jnum,itype,jtype; + double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair; + double rsq, expuf, factor; + int *ilist,*jlist,*numneigh,**firstneigh; + + evdwl = 0.0; + if (eflag || vflag) ev_setup(eflag,vflag); + else evflag = vflag_fdotr = 0; + + double **x = atom->x; + double **f = atom->f; + int *type = atom->type; + int nlocal = atom->nlocal; + double *special_lj = force->special_lj; + int newton_pair = force->newton_pair; + + inum = list->inum; + ilist = list->ilist; + numneigh = list->numneigh; + firstneigh = list->firstneigh; + + // loop over neighbors of my atoms + + for (ii = 0; ii < inum; ii++) { + i = ilist[ii]; + xtmp = x[i][0]; + ytmp = x[i][1]; + ztmp = x[i][2]; + itype = type[i]; + jlist = firstneigh[i]; + jnum = numneigh[i]; + + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + factor = special_lj[sbmask(j)]; + j &= NEIGHMASK; + + delx = xtmp - x[j][0]; + dely = ytmp - x[j][1]; + delz = ztmp - x[j][2]; + rsq = delx*delx + dely*dely + delz*delz; + jtype = type[j]; + + if (rsq < cutsq[itype][jtype]) { + expuf = exp(- rsq * uf2[itype][jtype]); + fpair = factor * scale[itype][jtype] * uf1[itype][jtype] * expuf /(1.0 - expuf); + + f[i][0] += delx*fpair; + f[i][1] += dely*fpair; + f[i][2] += delz*fpair; + if (newton_pair || j < nlocal) { + f[j][0] -= delx*fpair; + f[j][1] -= dely*fpair; + f[j][2] -= delz*fpair; + } + + if (eflag) { + evdwl = -uf3[itype][jtype] * log(1.0 - expuf) - offset[itype][jtype]; + evdwl *= factor; + } + + if (evflag) ev_tally(i,j,nlocal,newton_pair, + evdwl,0.0,fpair,delx,dely,delz); + } + } + } + + if (vflag_fdotr) virial_fdotr_compute(); +} + +/* ---------------------------------------------------------------------- + allocate all arrays +------------------------------------------------------------------------- */ + +void PairUFM::allocate() +{ + allocated = 1; + int n = atom->ntypes; + + memory->create(setflag,n+1,n+1,"pair:setflag"); + for (int i = 1; i <= n; i++) + for (int j = i; j <= n; j++) + setflag[i][j] = 0; + + memory->create(cutsq,n+1,n+1,"pair:cutsq"); + + memory->create(cut,n+1,n+1,"pair:cut"); + memory->create(epsilon,n+1,n+1,"pair:epsilon"); + memory->create(sigma,n+1,n+1,"pair:sigma"); + memory->create(scale,n+1,n+1,"pair:scale"); + memory->create(uf1,n+1,n+1,"pair:uf1"); + memory->create(uf2,n+1,n+1,"pair:uf2"); + memory->create(uf3,n+1,n+1,"pair:uf3"); + memory->create(uf4,n+1,n+1,"pair:uf4"); + memory->create(offset,n+1,n+1,"pair:offset"); +} + +/* ---------------------------------------------------------------------- + global settings +------------------------------------------------------------------------- */ + +void PairUFM::settings(int narg, char **arg) +{ + if (narg != 1) error->all(FLERR,"Illegal pair_style command"); + + cut_global = force->numeric(FLERR,arg[0]); + + // reset cutoffs that have been explicitly set + + if (allocated) { + int i,j; + for (i = 1; i <= atom->ntypes; i++) + for (j = i+1; j <= atom->ntypes; j++) + if (setflag[i][j]) cut[i][j] = cut_global; + } +} + +/* ---------------------------------------------------------------------- + set coeffs for one or more type pairs +------------------------------------------------------------------------- */ + +void PairUFM::coeff(int narg, char **arg) +{ + if (narg < 4 || narg > 5) + error->all(FLERR,"Incorrect args for pair coefficients"); + if (!allocated) allocate(); + + int ilo,ihi,jlo,jhi; + force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi); + force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi); + + double epsilon_one = force->numeric(FLERR,arg[2]); + double sigma_one = force->numeric(FLERR,arg[3]); + + double cut_one = cut_global; + + if (narg == 5) cut_one = force->numeric(FLERR,arg[4]); + + int count = 0; + for (int i = ilo; i <= ihi; i++) { + for (int j = MAX(jlo,i); j <= jhi; j++) { + epsilon[i][j] = epsilon_one; + sigma[i][j] = sigma_one; + scale[i][j] = 1.0; + cut[i][j] = cut_one; + setflag[i][j] = 1; + count++; + } + } + + if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients"); +} + +/* ---------------------------------------------------------------------- + init for one type pair i,j and corresponding j,i +------------------------------------------------------------------------- */ + +double PairUFM::init_one(int i, int j) +{ + if (setflag[i][j] == 0) { + epsilon[i][j] = mix_energy(epsilon[i][i],epsilon[j][j], + sigma[i][i],sigma[j][j]); + sigma[i][j] = mix_distance(sigma[i][i],sigma[j][j]); + cut[i][j] = mix_distance(cut[i][i],cut[j][j]); + } + + uf1[i][j] = 2.0 * epsilon[i][j] / pow(sigma[i][j],2.0); + uf2[i][j] = 1.0 / pow(sigma[i][j],2.0); + uf3[i][j] = epsilon[i][j]; + uf4[i][j] = sigma[i][j]; + + if (offset_flag) { + double ratio = pow(cut[i][j] / sigma[i][j],2.0); + offset[i][j] = - epsilon[i][j] * log ( 1.0 - exp( -ratio )) ; + } else offset[i][j] = 0.0; + + uf1[j][i] = uf1[i][j]; + uf2[j][i] = uf2[i][j]; + uf3[j][i] = uf3[i][j]; + uf4[j][i] = uf4[i][j]; + scale[j][i] = scale[i][j]; + offset[j][i] = offset[i][j]; + + return cut[i][j]; +} + +/* ---------------------------------------------------------------------- + proc 0 writes to restart file +------------------------------------------------------------------------- */ + +void PairUFM::write_restart(FILE *fp) +{ + write_restart_settings(fp); + + int i,j; + for (i = 1; i <= atom->ntypes; i++) + for (j = i; j <= atom->ntypes; j++) { + fwrite(&setflag[i][j],sizeof(int),1,fp); + if (setflag[i][j]) { + fwrite(&epsilon[i][j],sizeof(double),1,fp); + fwrite(&sigma[i][j],sizeof(double),1,fp); + fwrite(&cut[i][j],sizeof(double),1,fp); + } + } +} + +/* ---------------------------------------------------------------------- + proc 0 reads from restart file, bcasts +------------------------------------------------------------------------- */ + +void PairUFM::read_restart(FILE *fp) +{ + read_restart_settings(fp); + allocate(); + + int i,j; + int me = comm->me; + for (i = 1; i <= atom->ntypes; i++) + for (j = i; j <= atom->ntypes; j++) { + if (me == 0) fread(&setflag[i][j],sizeof(int),1,fp); + MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world); + if (setflag[i][j]) { + if (me == 0) { + fread(&epsilon[i][j],sizeof(double),1,fp); + fread(&sigma[i][j],sizeof(double),1,fp); + fread(&cut[i][j],sizeof(double),1,fp); + } + MPI_Bcast(&epsilon[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&sigma[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&cut[i][j],1,MPI_DOUBLE,0,world); + } + } +} + +/* ---------------------------------------------------------------------- + proc 0 writes to restart file +------------------------------------------------------------------------- */ + +void PairUFM::write_restart_settings(FILE *fp) +{ + fwrite(&cut_global,sizeof(double),1,fp); + fwrite(&offset_flag,sizeof(int),1,fp); + fwrite(&mix_flag,sizeof(int),1,fp); +} + +/* ---------------------------------------------------------------------- + proc 0 reads from restart file, bcasts +------------------------------------------------------------------------- */ + +void PairUFM::read_restart_settings(FILE *fp) +{ + int me = comm->me; + if (me == 0) { + fread(&cut_global,sizeof(double),1,fp); + fread(&offset_flag,sizeof(int),1,fp); + fread(&mix_flag,sizeof(int),1,fp); + } + MPI_Bcast(&cut_global,1,MPI_DOUBLE,0,world); + MPI_Bcast(&offset_flag,1,MPI_INT,0,world); + MPI_Bcast(&mix_flag,1,MPI_INT,0,world); +} + +/* ---------------------------------------------------------------------- + proc 0 writes to data file +------------------------------------------------------------------------- */ + +void PairUFM::write_data(FILE *fp) +{ + for (int i = 1; i <= atom->ntypes; i++) + fprintf(fp,"%d %g %g\n",i,epsilon[i][i],sigma[i][i]); +} + +/* ---------------------------------------------------------------------- + proc 0 writes all pairs to data file +------------------------------------------------------------------------- */ + +void PairUFM::write_data_all(FILE *fp) +{ + for (int i = 1; i <= atom->ntypes; i++) + for (int j = i; j <= atom->ntypes; j++) + fprintf(fp,"%d %d %g %g %g\n",i,j,epsilon[i][j],sigma[i][j],cut[i][j]); +} + +/* ---------------------------------------------------------------------- */ + +double PairUFM::single(int i, int j, int itype, int jtype, double rsq, + double factor_coul, double factor_lj, + double &fforce) +{ + double expuf,phiuf; + expuf = exp(- rsq * uf2[itype][jtype]); + fforce = factor_lj * uf1[itype][jtype] * expuf /(1.0 - expuf); + phiuf = - uf3[itype][jtype] * log(1.0 - expuf) - offset[itype][jtype]; + return factor_lj * phiuf; +} + +/* ---------------------------------------------------------------------- */ + +void *PairUFM::extract(const char *str, int &dim) +{ + dim = 2; + if (strcmp(str,"epsilon") == 0) return (void *) epsilon; + if (strcmp(str,"sigma") == 0) return (void *) sigma; + if (strcmp(str,"scale") == 0) return (void *) scale; + return NULL; +} diff --git a/src/pair_ufm.h b/src/pair_ufm.h new file mode 100644 index 0000000000..2161c2acaf --- /dev/null +++ b/src/pair_ufm.h @@ -0,0 +1,76 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. + ------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: + Rodolfo Paula Leite (Unicamp/Brazil) - pl.rodolfo@gmail.com + Maurice de Koning (Unicamp/Brazil) - dekoning@ifi.unicamp.br + ------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS + +PairStyle(ufm,PairUFM) + +#else + +#ifndef LMP_PAIR_UFM_H +#define LMP_PAIR_UFM_H + +#include "pair.h" + +namespace LAMMPS_NS { + +class PairUFM : public Pair { + public: + PairUFM(class LAMMPS *); + virtual ~PairUFM(); + virtual void compute(int, int); + void settings(int, char **); + void coeff(int, char **); + double init_one(int, int); + void write_restart(FILE *); + void read_restart(FILE *); + void write_restart_settings(FILE *); + void read_restart_settings(FILE *); + void write_data(FILE *); + void write_data_all(FILE *); + double single(int, int, int, int, double, double, double, double &); + void *extract(const char *, int &); + + protected: + double cut_global; + double **cut,**scale; + double **epsilon,**sigma; + double **uf1,**uf2,**uf3,**uf4,**offset; + + virtual void allocate(); +}; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +*/ -- GitLab From 941ee565a11b52012a36cd91150576b4f5fea6b8 Mon Sep 17 00:00:00 2001 From: Rodolfo Leite Date: Tue, 24 Oct 2017 11:12:51 -0200 Subject: [PATCH 002/134] Added lal_ufm_ext.cpp in lib/gpu --- lib/gpu/lal_ufm_ext.cpp | 143 ++++++++++++++++++++++++++++++++++++++++ 1 file changed, 143 insertions(+) create mode 100644 lib/gpu/lal_ufm_ext.cpp diff --git a/lib/gpu/lal_ufm_ext.cpp b/lib/gpu/lal_ufm_ext.cpp new file mode 100644 index 0000000000..ae4a5fb8fc --- /dev/null +++ b/lib/gpu/lal_ufm_ext.cpp @@ -0,0 +1,143 @@ +/*************************************************************************** + ufm_ext.cpp + ------------------------------ + Rodolfo Paula Leite (Unicamp/Brazil) + Maurice de Koning (Unicamp/Brazil) + + Functions for LAMMPS access to ufm acceleration routines. + + __________________________________________________________________________ + This file is part of the LAMMPS Accelerator Library (LAMMPS_AL) + __________________________________________________________________________ + + begin : + email : pl.rodolfo@gmail.com + dekoning@ifi.unicamp.br + ***************************************************************************/ + +#include +#include +#include + +#include "lal_ufm.h" + +using namespace std; +using namespace LAMMPS_AL; + +static UFM UFMLMF; + +// --------------------------------------------------------------------------- +// Allocate memory on host and device and copy constants to device +// --------------------------------------------------------------------------- +int ufml_gpu_init(const int ntypes, double **cutsq, double **host_uf1, + double **host_uf2, double **host_uf3, double **host_uf4, + double **offset, double *special_lj, const int inum, const int nall, + const int max_nbors, const int maxspecial, const double cell_size, + int &gpu_mode, FILE *screen) { + UFMLMF.clear(); + gpu_mode=UFMLMF.device->gpu_mode(); + double gpu_split=UFMLMF.device->particle_split(); + int first_gpu=UFMLMF.device->first_device(); + int last_gpu=UFMLMF.device->last_device(); + int world_me=UFMLMF.device->world_me(); + int gpu_rank=UFMLMF.device->gpu_rank(); + int procs_per_gpu=UFMLMF.device->procs_per_gpu(); + + UFMLMF.device->init_message(screen,"ufm",first_gpu,last_gpu); + + bool message=false; + if (UFMLMF.device->replica_me()==0 && screen) + message=true; + + if (message) { + fprintf(screen,"Initializing Device and compiling on process 0..."); + fflush(screen); + } + + int init_ok=0; + if (world_me==0) + init_ok=UFMLMF.init(ntypes, cutsq, host_uf1, host_uf2, host_uf3, + host_uf4, offset, special_lj, inum, nall, 300, + maxspecial, cell_size, gpu_split, screen); + + UFMLMF.device->world_barrier(); + if (message) + fprintf(screen,"Done.\n"); + + for (int i=0; igpu_barrier(); + if (message) + fprintf(screen,"Done.\n"); + } + if (message) + fprintf(screen,"\n"); + + if (init_ok==0) + UFMLMF.estimate_gpu_overhead(); + return init_ok; +} + +// --------------------------------------------------------------------------- +// Copy updated coeffs from host to device +// --------------------------------------------------------------------------- +void ufml_gpu_reinit(const int ntypes, double **cutsq, double **host_uf1, + double **host_uf2, double **host_uf3, double **host_uf4, + double **offset) { + int world_me=UFMLMF.device->world_me(); + int gpu_rank=UFMLMF.device->gpu_rank(); + int procs_per_gpu=UFMLMF.device->procs_per_gpu(); + + if (world_me==0) + UFMLMF.reinit(ntypes, cutsq, host_uf1, host_uf2, host_uf3, host_uf4, offset); + UFMLMF.device->world_barrier(); + + for (int i=0; igpu_barrier(); + } +} + +void ufml_gpu_clear() { + UFMLMF.clear(); +} + +int ** ufml_gpu_compute_n(const int ago, const int inum_full, + const int nall, double **host_x, int *host_type, + double *sublo, double *subhi, tagint *tag, int **nspecial, + tagint **special, const bool eflag, const bool vflag, + const bool eatom, const bool vatom, int &host_start, + int **ilist, int **jnum, const double cpu_time, + bool &success) { + return UFMLMF.compute(ago, inum_full, nall, host_x, host_type, sublo, + subhi, tag, nspecial, special, eflag, vflag, eatom, + vatom, host_start, ilist, jnum, cpu_time, success); +} + +void ufml_gpu_compute(const int ago, const int inum_full, const int nall, + double **host_x, int *host_type, int *ilist, int *numj, + int **firstneigh, const bool eflag, const bool vflag, + const bool eatom, const bool vatom, int &host_start, + const double cpu_time, bool &success) { + UFMLMF.compute(ago,inum_full,nall,host_x,host_type,ilist,numj, + firstneigh,eflag,vflag,eatom,vatom,host_start,cpu_time,success); +} + +double ufml_gpu_bytes() { + return UFMLMF.host_memory_usage(); +} + + -- GitLab From 858065029d27622049e64388a642a7d2b986b258 Mon Sep 17 00:00:00 2001 From: David Nicholson Date: Sun, 12 Nov 2017 15:46:51 -0500 Subject: [PATCH 003/134] Reverse communication compute fragment/aggregate --- src/compute_aggregate_atom.cpp | 45 +++++++++++++++++++++++++++++++++- src/compute_aggregate_atom.h | 2 ++ src/compute_fragment_atom.cpp | 45 +++++++++++++++++++++++++++++++++- src/compute_fragment_atom.h | 2 ++ 4 files changed, 92 insertions(+), 2 deletions(-) diff --git a/src/compute_aggregate_atom.cpp b/src/compute_aggregate_atom.cpp index 1155ac437a..f92bf02cba 100644 --- a/src/compute_aggregate_atom.cpp +++ b/src/compute_aggregate_atom.cpp @@ -51,6 +51,7 @@ ComputeAggregateAtom::ComputeAggregateAtom(LAMMPS *lmp, int narg, char **arg) : peratom_flag = 1; size_peratom_cols = 0; comm_forward = 1; + comm_reverse = 1; nmax = 0; } @@ -163,6 +164,11 @@ void ComputeAggregateAtom::compute_peratom() while (1) { comm->forward_comm_compute(this); + // reverse communication when bonds are not stored on every processor + + if (force->newton_bond) + comm->reverse_comm_compute(this); + change = 0; while (1) { done = 1; @@ -252,13 +258,50 @@ void ComputeAggregateAtom::unpack_forward_comm(int n, int first, double *buf) m = 0; last = first + n; if (commflag) - for (i = first; i < last; i++) aggregateID[i] = buf[m++]; + for (i = first; i < last; i++) { + double x = buf[m++]; + + // only overwrite ghost IDs with values lower than current ones + + aggregateID[i] = MIN(x,aggregateID[i]); + } else { int *mask = atom->mask; for (i = first; i < last; i++) mask[i] = (int) ubuf(buf[m++]).i; } } +/* ---------------------------------------------------------------------- */ + +int ComputeAggregateAtom::pack_reverse_comm(int n, int first, double *buf) +{ + int i,m,last; + + m = 0; + last = first + n; + for (i = first; i < last; i++) { + buf[m++] = aggregateID[i]; + } + return m; +} + +/* ---------------------------------------------------------------------- */ + +void ComputeAggregateAtom::unpack_reverse_comm(int n, int *list, double *buf) +{ + int i,j,m; + + m = 0; + for (i = 0; i < n; i++) { + j = list[i]; + double x = buf[m++]; + + // only overwrite local IDs with values lower than current ones + + aggregateID[j] = MIN(x,aggregateID[j]); + } +} + /* ---------------------------------------------------------------------- memory usage of local atom-based array ------------------------------------------------------------------------- */ diff --git a/src/compute_aggregate_atom.h b/src/compute_aggregate_atom.h index 8170aabc7f..dc2e1d7b40 100644 --- a/src/compute_aggregate_atom.h +++ b/src/compute_aggregate_atom.h @@ -33,6 +33,8 @@ class ComputeAggregateAtom : public Compute { void compute_peratom(); int pack_forward_comm(int, int *, double *, int, int *); void unpack_forward_comm(int, int, double *); + int pack_reverse_comm(int, int, double *); + void unpack_reverse_comm(int, int *, double *); double memory_usage(); private: diff --git a/src/compute_fragment_atom.cpp b/src/compute_fragment_atom.cpp index 2dfb20a570..8606f54933 100644 --- a/src/compute_fragment_atom.cpp +++ b/src/compute_fragment_atom.cpp @@ -44,6 +44,7 @@ ComputeFragmentAtom::ComputeFragmentAtom(LAMMPS *lmp, int narg, char **arg) : peratom_flag = 1; size_peratom_cols = 0; comm_forward = 1; + comm_reverse = 1; nmax = 0; } @@ -122,6 +123,11 @@ void ComputeFragmentAtom::compute_peratom() while (1) { comm->forward_comm_compute(this); + // reverse communication when bonds are not stored on every processor + + if (force->newton_bond) + comm->reverse_comm_compute(this); + change = 0; while (1) { done = 1; @@ -183,13 +189,50 @@ void ComputeFragmentAtom::unpack_forward_comm(int n, int first, double *buf) m = 0; last = first + n; if (commflag) - for (i = first; i < last; i++) fragmentID[i] = buf[m++]; + for (i = first; i < last; i++) { + double x = buf[m++]; + + // only overwrite ghost IDs with values lower than current ones + + fragmentID[i] = MIN(x,fragmentID[i]); + } else { int *mask = atom->mask; for (i = first; i < last; i++) mask[i] = (int) ubuf(buf[m++]).i; } } +/* ---------------------------------------------------------------------- */ + +int ComputeFragmentAtom::pack_reverse_comm(int n, int first, double *buf) +{ + int i,m,last; + + m = 0; + last = first + n; + for (i = first; i < last; i++) { + buf[m++] = fragmentID[i]; + } + return m; +} + +/* ---------------------------------------------------------------------- */ + +void ComputeFragmentAtom::unpack_reverse_comm(int n, int *list, double *buf) +{ + int i,j,m; + + m = 0; + for (i = 0; i < n; i++) { + j = list[i]; + double x = buf[m++]; + + // only overwrite local IDs with values lower than current ones + + fragmentID[j] = MIN(x,fragmentID[j]); + } +} + /* ---------------------------------------------------------------------- memory usage of local atom-based array ------------------------------------------------------------------------- */ diff --git a/src/compute_fragment_atom.h b/src/compute_fragment_atom.h index a56239dbda..2365b6028b 100644 --- a/src/compute_fragment_atom.h +++ b/src/compute_fragment_atom.h @@ -32,6 +32,8 @@ class ComputeFragmentAtom : public Compute { void compute_peratom(); int pack_forward_comm(int, int *, double *, int, int *); void unpack_forward_comm(int, int, double *); + int pack_reverse_comm(int, int, double *); + void unpack_reverse_comm(int, int *, double *); double memory_usage(); private: -- GitLab From c16b7a3273f469c75a982a944b01865ecd0d303a Mon Sep 17 00:00:00 2001 From: David Nicholson Date: Sun, 12 Nov 2017 15:57:53 -0500 Subject: [PATCH 004/134] Multiple run fix for cluster/aggregate computes --- src/compute_aggregate_atom.cpp | 2 +- src/compute_cluster_atom.cpp | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/src/compute_aggregate_atom.cpp b/src/compute_aggregate_atom.cpp index f92bf02cba..b3daf5f98c 100644 --- a/src/compute_aggregate_atom.cpp +++ b/src/compute_aggregate_atom.cpp @@ -121,7 +121,7 @@ void ComputeAggregateAtom::compute_peratom() // invoke full neighbor list (will copy or build if necessary) - neighbor->build_one(list); + neighbor->build_one(list,1); // if group is dynamic, insure ghost atom masks are current diff --git a/src/compute_cluster_atom.cpp b/src/compute_cluster_atom.cpp index 5ee6368504..d01402d480 100644 --- a/src/compute_cluster_atom.cpp +++ b/src/compute_cluster_atom.cpp @@ -113,7 +113,7 @@ void ComputeClusterAtom::compute_peratom() // invoke full neighbor list (will copy or build if necessary) - neighbor->build_one(list); + neighbor->build_one(list,1); inum = list->inum; ilist = list->ilist; -- GitLab From a085ee0c554024209762d9e4633c775aaf289e88 Mon Sep 17 00:00:00 2001 From: David Nicholson Date: Mon, 13 Nov 2017 04:53:16 -0500 Subject: [PATCH 005/134] Always build occasional lists on first step --- src/compute_aggregate_atom.cpp | 2 +- src/compute_cluster_atom.cpp | 2 +- src/neighbor.cpp | 2 +- 3 files changed, 3 insertions(+), 3 deletions(-) diff --git a/src/compute_aggregate_atom.cpp b/src/compute_aggregate_atom.cpp index b3daf5f98c..f92bf02cba 100644 --- a/src/compute_aggregate_atom.cpp +++ b/src/compute_aggregate_atom.cpp @@ -121,7 +121,7 @@ void ComputeAggregateAtom::compute_peratom() // invoke full neighbor list (will copy or build if necessary) - neighbor->build_one(list,1); + neighbor->build_one(list); // if group is dynamic, insure ghost atom masks are current diff --git a/src/compute_cluster_atom.cpp b/src/compute_cluster_atom.cpp index d01402d480..5ee6368504 100644 --- a/src/compute_cluster_atom.cpp +++ b/src/compute_cluster_atom.cpp @@ -113,7 +113,7 @@ void ComputeClusterAtom::compute_peratom() // invoke full neighbor list (will copy or build if necessary) - neighbor->build_one(list,1); + neighbor->build_one(list); inum = list->inum; ilist = list->ilist; diff --git a/src/neighbor.cpp b/src/neighbor.cpp index cc2e5d6d11..46b921191b 100644 --- a/src/neighbor.cpp +++ b/src/neighbor.cpp @@ -2144,7 +2144,7 @@ void Neighbor::build_one(class NeighList *mylist, int preflag) NPair *np = neigh_pair[mylist->index]; - if (preflag) { + if (preflag || update->firststep == update->ntimestep) { if (np->last_build > lastcall) return; } else { if (np->last_build >= lastcall) return; -- GitLab From e55c90cc443b4f3b40fd4c7ff5fa6222b835027c Mon Sep 17 00:00:00 2001 From: David Nicholson Date: Tue, 14 Nov 2017 14:01:07 -0500 Subject: [PATCH 006/134] Moved rerun bug fix to individual affected styles --- src/compute_aggregate_atom.cpp | 4 +++- src/compute_cluster_atom.cpp | 4 +++- src/compute_hexorder_atom.cpp | 4 +++- src/neighbor.cpp | 2 +- 4 files changed, 10 insertions(+), 4 deletions(-) diff --git a/src/compute_aggregate_atom.cpp b/src/compute_aggregate_atom.cpp index f92bf02cba..674fecb8c0 100644 --- a/src/compute_aggregate_atom.cpp +++ b/src/compute_aggregate_atom.cpp @@ -120,8 +120,10 @@ void ComputeAggregateAtom::compute_peratom() } // invoke full neighbor list (will copy or build if necessary) + // on the first step of a run, set preflag to one in neighbor->build_one(...) - neighbor->build_one(list); + if (update->firststep == update->ntimestep) neighbor->build_one(list,1); + else neighbor->build_one(list); // if group is dynamic, insure ghost atom masks are current diff --git a/src/compute_cluster_atom.cpp b/src/compute_cluster_atom.cpp index 5ee6368504..9a7df03e49 100644 --- a/src/compute_cluster_atom.cpp +++ b/src/compute_cluster_atom.cpp @@ -112,8 +112,10 @@ void ComputeClusterAtom::compute_peratom() } // invoke full neighbor list (will copy or build if necessary) + // on the first step of a run, set preflag to one in neighbor->build_one(...) - neighbor->build_one(list); + if (update->firststep == update->ntimestep) neighbor->build_one(list,1); + else neighbor->build_one(list); inum = list->inum; ilist = list->ilist; diff --git a/src/compute_hexorder_atom.cpp b/src/compute_hexorder_atom.cpp index 013036f364..85324651c1 100644 --- a/src/compute_hexorder_atom.cpp +++ b/src/compute_hexorder_atom.cpp @@ -154,8 +154,10 @@ void ComputeHexOrderAtom::compute_peratom() } // invoke full neighbor list (will copy or build if necessary) + // on the first step of a run, set preflag to one in neighbor->build_one(...) - neighbor->build_one(list); + if (update->firststep == update->ntimestep) neighbor->build_one(list,1); + else neighbor->build_one(list); inum = list->inum; ilist = list->ilist; diff --git a/src/neighbor.cpp b/src/neighbor.cpp index 46b921191b..cc2e5d6d11 100644 --- a/src/neighbor.cpp +++ b/src/neighbor.cpp @@ -2144,7 +2144,7 @@ void Neighbor::build_one(class NeighList *mylist, int preflag) NPair *np = neigh_pair[mylist->index]; - if (preflag || update->firststep == update->ntimestep) { + if (preflag) { if (np->last_build > lastcall) return; } else { if (np->last_build >= lastcall) return; -- GitLab From 16d6dfcab6993b26d99c17e65fb9eb9f8bd39cc8 Mon Sep 17 00:00:00 2001 From: abbatux <31911482+abbatux@users.noreply.github.com> Date: Fri, 8 Dec 2017 11:40:44 +1100 Subject: [PATCH 007/134] Bugfix for effective plastic strain rate calc --- src/USER-SMD/pair_smd_tlsph.cpp | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/src/USER-SMD/pair_smd_tlsph.cpp b/src/USER-SMD/pair_smd_tlsph.cpp index d6ddc9c72d..8dac846017 100644 --- a/src/USER-SMD/pair_smd_tlsph.cpp +++ b/src/USER-SMD/pair_smd_tlsph.cpp @@ -775,9 +775,9 @@ void PairTlsph::AssembleStress() { // compute a characteristic time over which to average the plastic strain double tav = 1000 * radius[i] / (Lookup[SIGNAL_VELOCITY][itype]); - eff_plastic_strain_rate[i] -= eff_plastic_strain_rate[i] / tav; - eff_plastic_strain_rate[i] += (plastic_strain_increment / dt) / tav; - eff_plastic_strain_rate[i] = MAX(0.0, eff_plastic_strain_rate[i]); + eff_plastic_strain_rate[i] -= eff_plastic_strain_rate[i] * dt / tav; + eff_plastic_strain_rate[i] += plastic_strain_increment / tav; + eff_plastic_strain_rate[i] = MAX(0.0, eff_plastic_strain_rate[i]); /* * assemble total stress from pressure and deviatoric stress -- GitLab From 11cddd8798e14b7a8cffb855833aeef00825ab2b Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 6 Jan 2018 19:42:40 -0500 Subject: [PATCH 008/134] explicitly include math.h --- src/OPT/pair_ufm_opt.cpp | 1 + 1 file changed, 1 insertion(+) diff --git a/src/OPT/pair_ufm_opt.cpp b/src/OPT/pair_ufm_opt.cpp index 1cf504674d..f6f4c4ce3e 100644 --- a/src/OPT/pair_ufm_opt.cpp +++ b/src/OPT/pair_ufm_opt.cpp @@ -18,6 +18,7 @@ ------------------------------------------------------------------------- */ #include +#include #include "pair_ufm_opt.h" #include "atom.h" #include "force.h" -- GitLab From f77483e4374208eabb01218a746008fd8fbb9d85 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 6 Jan 2018 19:44:07 -0500 Subject: [PATCH 009/134] adapt #include statements to current LAMMPS conventions --- src/pair_ufm.cpp | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/src/pair_ufm.cpp b/src/pair_ufm.cpp index 5307ced365..6462c0e797 100644 --- a/src/pair_ufm.cpp +++ b/src/pair_ufm.cpp @@ -17,10 +17,10 @@ Maurice de Koning (Unicamp/Brazil) - dekoning@ifi.unicamp.br ------------------------------------------------------------------------- */ -#include "math.h" -#include "stdio.h" -#include "stdlib.h" -#include "string.h" +#include +#include +#include +#include #include "pair_ufm.h" #include "atom.h" #include "comm.h" -- GitLab From 415a55bc3e6c5ec986eee9a3b7b24f1f5d994e84 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Wed, 17 Jan 2018 10:41:56 -0700 Subject: [PATCH 010/134] Fix bug in fix_property_atom --- src/KOKKOS/fix_property_atom_kokkos.cpp | 1 + src/fix_property_atom.cpp | 4 ++-- 2 files changed, 3 insertions(+), 2 deletions(-) diff --git a/src/KOKKOS/fix_property_atom_kokkos.cpp b/src/KOKKOS/fix_property_atom_kokkos.cpp index fe2f101e56..9e29b6c35d 100644 --- a/src/KOKKOS/fix_property_atom_kokkos.cpp +++ b/src/KOKKOS/fix_property_atom_kokkos.cpp @@ -31,6 +31,7 @@ FixPropertyAtomKokkos::FixPropertyAtomKokkos(LAMMPS *lmp, int narg, char **arg) FixPropertyAtom(lmp, narg, arg) { atomKK = (AtomKokkos *) atom; + grow_arrays(atom->nmax); } /* ---------------------------------------------------------------------- diff --git a/src/fix_property_atom.cpp b/src/fix_property_atom.cpp index 002260d8f0..9ef939c58d 100644 --- a/src/fix_property_atom.cpp +++ b/src/fix_property_atom.cpp @@ -134,6 +134,8 @@ FixPropertyAtom::FixPropertyAtom(LAMMPS *lmp, int narg, char **arg) : // register with Atom class nmax_old = 0; + if (!lmp->kokkos) + grow_arrays(atom->nmax); atom->add_callback(0); atom->add_callback(1); if (border) atom->add_callback(2); @@ -189,8 +191,6 @@ int FixPropertyAtom::setmask() void FixPropertyAtom::init() { - grow_arrays(atom->nmax); - // error if atom style has changed since fix was defined // don't allow this b/c user could change to style that defines molecule,q -- GitLab From 9bb7f1ddf6663f8494fe9d99801f83766bb4c39c Mon Sep 17 00:00:00 2001 From: Aidan Thompson Date: Wed, 17 Jan 2018 13:45:15 -0700 Subject: [PATCH 011/134] Fixed recent segfault in fix gcmc and added mcmoves keyword --- doc/src/fix_gcmc.txt | 134 ++++++++++++++---------- src/MC/fix_gcmc.cpp | 240 +++++++++++++++++++++++++------------------ src/MC/fix_gcmc.h | 11 +- 3 files changed, 227 insertions(+), 158 deletions(-) diff --git a/doc/src/fix_gcmc.txt b/doc/src/fix_gcmc.txt index 405738276f..c78142a999 100644 --- a/doc/src/fix_gcmc.txt +++ b/doc/src/fix_gcmc.txt @@ -26,16 +26,20 @@ zero or more keyword/value pairs may be appended to args :l keyword = {mol}, {region}, {maxangle}, {pressure}, {fugacity_coeff}, {full_energy}, {charge}, {group}, {grouptype}, {intra_energy}, {tfac_insert}, or {overlap_cutoff} {mol} value = template-ID template-ID = ID of molecule template specified in a separate "molecule"_molecule.html command + {mcmoves} values = Patomtrans Pmoltrans Pmolrotate + Patomtrans = proportion of atom translation MC moves + Pmoltrans = proportion of molecule translation MC moves + Pmolrotate = proportion of molecule rotation MC moves {rigid} value = fix-ID fix-ID = ID of "fix rigid/small"_fix_rigid.html command {shake} value = fix-ID fix-ID = ID of "fix shake"_fix_shake.html command {region} value = region-ID - region-ID = ID of region where MC moves are allowed + region-ID = ID of region where GCMC exchanges and MC moves are allowed {maxangle} value = maximum molecular rotation angle (degrees) {pressure} value = pressure of the gas reservoir (pressure units) {fugacity_coeff} value = fugacity coefficient of the gas reservoir (unitless) - {full_energy} = compute the entire system energy when performing MC moves + {full_energy} = compute the entire system energy when performing GCMC exchanges and MC moves {charge} value = charge of inserted atoms (charge units) {group} value = group-ID group-ID = group-ID for inserted atoms (string) @@ -56,34 +60,42 @@ fix 4 my_gas gcmc 1 10 10 1 123456543 300.0 -12.5 1.0 region disk :pre [Description:] This fix performs grand canonical Monte Carlo (GCMC) exchanges of -atoms or molecules of the given type with an imaginary ideal gas +atoms or molecules with an imaginary ideal gas reservoir at the specified T and chemical potential (mu) as discussed -in "(Frenkel)"_#Frenkel. If used with the "fix nvt"_fix_nh.html +in "(Frenkel)"_#Frenkel. It also +attempts Monte Carlo (MC) moves (translations and molecule +rotations) within the simulation cell or +region. If used with the "fix nvt"_fix_nh.html command, simulations in the grand canonical ensemble (muVT, constant chemical potential, constant volume, and constant temperature) can be performed. Specific uses include computing isotherms in microporous materials, or computing vapor-liquid coexistence curves. -Every N timesteps the fix attempts a number of GCMC exchanges -(insertions or deletions) of gas atoms or molecules of the given type -between the simulation cell and the imaginary reservoir. It also -attempts a number of Monte Carlo moves (translations and molecule -rotations) of gas of the given type within the simulation cell or -region. The average number of attempted GCMC exchanges is X. The -average number of attempted MC moves is M. M should typically be +Every N timesteps the fix attempts both GCMC exchanges +(insertions or deletions) and MC moves of gas atoms or molecules. +On those timesteps, the average number of attempted GCMC exchanges is X, +while the average number of attempted MC moves is M. +For GCMC exchanges of either molecular or atomic gasses, +these exchanges can be either deletions or insertions, +with equal probability. + +The possible choices for MC moves are translation of an atom, +translation of a molecule, and rotation of a molecule. +The relative amounts of each are determined by the optional +{mcmoves} keyword (see below). +The default behavior is as follows. +If the {mol} keyword is used, only molecule translations +and molecule rotations are performed with equal probability. +Conversely, if the {mol} keyword is not used, only atom +translations are performed. +M should typically be chosen to be approximately equal to the expected number of gas atoms or molecules of the given type within the simulation cell or region, -which will result in roughly one MC translation per atom or molecule +which will result in roughly one MC move per atom or molecule per MC cycle. -For MC moves of molecular gasses, rotations and translations are each -attempted with 50% probability. For MC moves of atomic gasses, -translations are attempted 100% of the time. For MC exchanges of -either molecular or atomic gasses, deletions and insertions are each -attempted with 50% probability. - -All inserted particles are always assigned to two groups: the default -group "all" and the group specified in the fix gcmc command (which can +All inserted particles are always added to two groups: the default +group "all" and the fix group specified in the fix command (which can also be "all"). In addition, particles are also added to any groups specified by the {group} and {grouptype} keywords. If inserted particles are individual atoms, they are assigned the atom type given @@ -92,9 +104,9 @@ effect and must be set to zero. Instead, the type of each atom in the inserted molecule is specified in the file read by the "molecule"_molecule.html command. -This fix cannot be used to perform MC insertions of gas atoms or -molecules other than the exchanged type, but MC deletions, -translations, and rotations can be performed on any atom/molecule in +This fix cannot be used to perform GCMC insertions of gas atoms or +molecules other than the exchanged type, but GCMC deletions, +and MC translations, and rotations can be performed on any atom/molecule in the fix group. All atoms in the simulation cell can be moved using regular time integration translations, e.g. via "fix nvt"_fix_nh.html, resulting in a hybrid GCMC+MD simulation. A smaller-than-usual @@ -150,8 +162,8 @@ about this point. Individual atoms are inserted, unless the {mol} keyword is used. It specifies a {template-ID} previously defined using the "molecule"_molecule.html command, which reads a file that defines the -molecule. The coordinates, atom types, charges, etc, as well as any -bond/angle/etc and special neighbor information for the molecule can +molecule. The coordinates, atom types, charges, etc., as well as any +bonding and special neighbor information for the molecule can be specified in the molecule file. See the "molecule"_molecule.html command for details. The only settings required to be in this file are the coordinates and types of atoms in the molecule. @@ -162,7 +174,7 @@ error when it tries to find bonded neighbors. LAMMPS will warn you if any of the atoms eligible for deletion have a non-zero molecule ID, but does not check for this at the time of deletion. -If you wish to insert molecules via the {mol} keyword, that will be +If you wish to insert molecules using the {mol} keyword that will be treated as rigid bodies, use the {rigid} keyword, specifying as its value the ID of a separate "fix rigid/small"_fix_rigid.html command which also appears in your input script. @@ -178,6 +190,15 @@ their bonds or angles constrained via SHAKE, use the {shake} keyword, specifying as its value the ID of a separate "fix shake"_fix_shake.html command which also appears in your input script. +Optionally, users may specify the relative amounts of different MC +moves using the {mcmoves} keyword. The values {Patomtrans}, +{Pmoltrans}, {Pmolrotate} specify the average proportion of +atom translations, molecule translations, and molecule rotations, +respectively. The values must be non-negative integers or real +numbers, with at least one non-zero value. For example, (10,30,0) +would result in 25% of the MC moves being atomic translations, 75% +molecular translations, and no molecular rotations. + Optionally, users may specify the maximum rotation angle for molecular rotations using the {maxangle} keyword and specifying the angle in degrees. Rotations are performed by generating a random point on the @@ -188,19 +209,19 @@ to the unit vector defined by the point on the unit sphere. The same procedure is used for randomly rotating molecules when they are inserted, except that the maximum angle is 360 degrees. -Note that fix GCMC does not use configurational bias MC or any other +Note that fix gcmc does not use configurational bias MC or any other kind of sampling of intramolecular degrees of freedom. Inserted molecules can have different orientations, but they will all have the same intramolecular configuration, which was specified in the molecule command input. For atomic gasses, inserted atoms have the specified atom type, but -deleted atoms are any atoms that have been inserted or that belong to -the user-specified fix group. For molecular gasses, exchanged +deleted atoms are any atoms that have been inserted or that already +belong to the fix group. For molecular gasses, exchanged molecules use the same atom types as in the template molecule supplied by the user. In both cases, exchanged atoms/molecules are assigned to -two groups: the default group "all" and the group specified in the fix -gcmc command (which can also be "all"). +two groups: the default group "all" and the fix group +(which can also be "all"). The chemical potential is a user-specified input parameter defined as: @@ -241,13 +262,16 @@ which case the user-specified chemical potential is ignored. The user may also specify the fugacity coefficient phi using the {fugacity_coeff} keyword, which defaults to unity. -The {full_energy} option means that fix GCMC will compute the total -potential energy of the entire simulated system. The total system -energy before and after the proposed GCMC move is then used in the +The {full_energy} option means that the fix calculates the total +potential energy of the entire simulated system, instead of just +the energy of the part that is changed. The total system +energy before and after the proposed GCMC exchange or MC move +is then used in the Metropolis criterion to determine whether or not to accept the -proposed GCMC move. By default, this option is off, in which case only -partial energies are computed to determine the difference in energy -that would be caused by the proposed GCMC move. +proposed change. By default, this option is off, +in which case only +partial energies are computed to determine the energy difference +due to the proposed change. The {full_energy} option is needed for systems with complicated potential energy calculations, including the following: @@ -263,10 +287,11 @@ In these cases, LAMMPS will automatically apply the {full_energy} keyword and issue a warning message. When the {mol} keyword is used, the {full_energy} option also includes -the intramolecular energy of inserted and deleted molecules. If this +the intramolecular energy of inserted and deleted molecules, whereas +this energy is not included when {full_energy} is not used. If this is not desired, the {intra_energy} keyword can be used to define an amount of energy that is subtracted from the final energy when a -molecule is inserted, and added to the initial energy when a molecule +molecule is inserted, and subtracted from the initial energy when a molecule is deleted. For molecules that have a non-zero intramolecular energy, this will ensure roughly the same behavior whether or not the {full_energy} option is used. @@ -291,7 +316,8 @@ include: "efield"_fix_efield.html, "gravity"_fix_gravity.html, "temp/berendsen"_fix_temp_berendsen.html, "temp/rescale"_fix_temp_rescale.html, and "wall fixes"_fix_wall.html. For that energy to be included in the total potential energy of the -system (the quantity used when performing GCMC moves), you MUST enable +system (the quantity used when performing GCMC exchange and MC moves), +you MUST enable the "fix_modify"_fix_modify.html {energy} option for that fix. The doc pages for individual "fix"_fix.html commands specify if this should be done. @@ -305,9 +331,14 @@ about simulating non-neutral systems with kspace on. Use of this fix typically will cause the number of atoms to fluctuate, therefore, you will want to use the -"compute_modify"_compute_modify.html command to insure that the +"compute_modify dynamic/dof"_compute_modify.html command to insure that the current number of atoms is used as a normalizing factor each time -temperature is computed. Here is the necessary command: +temperature is computed. A simple example of this is: + +compute_modify thermo_temp dynamic yes :pre + +A more complicated example is listed earlier on this page +in the context of NVT dynamics. NOTE: If the density of the cell is initially very small or zero, and increases to a much larger density after a period of equilibration, @@ -327,17 +358,9 @@ assigning an infinite positive energy to all new configurations that place any pair of atoms closer than the specified overlap cutoff distance. -compute_modify thermo_temp dynamic yes :pre - -If LJ units are used, note that a value of 0.18292026 is used by this -fix as the reduced value for Planck's constant. This value was -derived from LJ parameters for argon, where h* = h/sqrt(sigma^2 * -epsilon * mass), sigma = 3.429 angstroms, epsilon/k = 121.85 K, and -mass = 39.948 amu. - -The {group} keyword assigns all inserted atoms to the +The {group} keyword adds all inserted atoms to the "group"_group.html of the group-ID value. The {grouptype} keyword -assigns all inserted atoms of the specified type to the +adds all inserted atoms of the specified type to the "group"_group.html of the group-ID value. [Restart, fix_modify, output, run start/stop, minimize info:] @@ -384,7 +407,8 @@ Can be run in parallel, but aspects of the GCMC part will not scale well in parallel. Only usable for 3D simulations. When using fix gcmc in combination with fix shake or fix rigid, -only gcmc exchange moves are supported. +only GCMC exchange moves are supported, so the argument +{M} must be zero. Note that very lengthy simulations involving insertions/deletions of billions of gas molecules may run out of atom or molecule IDs and @@ -409,7 +433,9 @@ the user for each subsequent fix gcmc command. [Default:] The option defaults are mol = no, maxangle = 10, overlap_cutoff = 0.0, -fugacity_coeff = 1, and full_energy = no, +fugacity_coeff = 1.0, intra_energy = 0.0, tfac_insert = 1.0. +(Patomtrans, Pmoltrans, Pmolrotate) = (1, 0, 0) for mol = no and +(0, 1, 1) for mol = yes. full_energy = no, except for the situations where full_energy is required, as listed above. diff --git a/src/MC/fix_gcmc.cpp b/src/MC/fix_gcmc.cpp index 48ba8ed5cf..a50ca0fd21 100644 --- a/src/MC/fix_gcmc.cpp +++ b/src/MC/fix_gcmc.cpp @@ -64,15 +64,16 @@ using namespace MathConst; #define MAXENERGYTEST 1.0e50 -enum{ATOM,MOLECULE}; +enum{EXCHATOM,EXCHMOL}; // exchmode +enum{MOVEATOM,MOVEMOL}; // movemode /* ---------------------------------------------------------------------- */ FixGCMC::FixGCMC(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg), idregion(NULL), full_flag(0), ngroups(0), groupstrings(NULL), ngrouptypes(0), grouptypestrings(NULL), - grouptypebits(NULL), grouptypes(NULL), local_gas_list(NULL), atom_coord(NULL), random_equal(NULL), random_unequal(NULL), - coords(NULL), imageflags(NULL), fixrigid(NULL), fixshake(NULL), idrigid(NULL), idshake(NULL) + grouptypebits(NULL), grouptypes(NULL), local_gas_list(NULL), molcoords(NULL), random_equal(NULL), random_unequal(NULL), + fixrigid(NULL), fixshake(NULL), idrigid(NULL), idshake(NULL) { if (narg < 11) error->all(FLERR,"Illegal fix gcmc command"); @@ -161,9 +162,9 @@ FixGCMC::FixGCMC(LAMMPS *lmp, int narg, char **arg) : static_cast (attempts); } - // error check and further setup for mode = MOLECULE + // error check and further setup for exchmode = EXCHMOL - if (mode == MOLECULE) { + if (exchmode == EXCHMOL) { if (onemols[imol]->xflag == 0) error->all(FLERR,"Fix gcmc molecule must have coordinates"); if (onemols[imol]->typeflag == 0) @@ -182,9 +183,9 @@ FixGCMC::FixGCMC(LAMMPS *lmp, int narg, char **arg) : if (charge_flag && atom->q == NULL) error->all(FLERR,"Fix gcmc atom has charge, but atom style does not"); - if (rigidflag && mode == ATOM) + if (rigidflag && exchmode == EXCHATOM) error->all(FLERR,"Cannot use fix gcmc rigid and not molecule"); - if (shakeflag && mode == ATOM) + if (shakeflag && exchmode == EXCHATOM) error->all(FLERR,"Cannot use fix gcmc shake and not molecule"); if (rigidflag && shakeflag) error->all(FLERR,"Cannot use fix gcmc rigid and shake"); @@ -193,13 +194,13 @@ FixGCMC::FixGCMC(LAMMPS *lmp, int narg, char **arg) : if (shakeflag && (nmcmoves > 0)) error->all(FLERR,"Cannot use fix gcmc shake with MC moves"); - // setup of coords and imageflags array - - if (mode == ATOM) natoms_per_molecule = 1; + // setup of array of coordinates for molecule insertion + // also used by rotation moves for any molecule + + if (exchmode == EXCHATOM) natoms_per_molecule = 1; else natoms_per_molecule = onemols[imol]->natoms; - memory->create(coords,natoms_per_molecule,3,"gcmc:coords"); - memory->create(imageflags,natoms_per_molecule,"gcmc:imageflags"); - memory->create(atom_coord,natoms_per_molecule,3,"gcmc:atom_coord"); + nmaxmolcoords = natoms_per_molecule; + memory->create(molcoords,nmaxmolcoords,3,"gcmc:molcoords"); // compute the number of MC cycles that occur nevery timesteps @@ -235,7 +236,12 @@ void FixGCMC::options(int narg, char **arg) // defaults - mode = ATOM; + exchmode = EXCHATOM; + movemode = MOVEATOM; + patomtrans = 0.0; + pmoltrans = 0.0; + pmolrotate = 0.0; + pmctot = 0.0; max_rotation_angle = 10*MY_PI/180; regionflag = 0; iregion = -1; @@ -277,10 +283,21 @@ void FixGCMC::options(int narg, char **arg) if (atom->molecules[imol]->nset > 1 && comm->me == 0) error->warning(FLERR,"Molecule template for " "fix gcmc has multiple molecules"); - mode = MOLECULE; + exchmode = EXCHMOL; onemols = atom->molecules; nmol = onemols[imol]->nset; iarg += 2; + } else if (strcmp(arg[iarg],"mcmoves") == 0) { + if (iarg+4 > narg) error->all(FLERR,"Illegal fix gcmc command"); + patomtrans = force->numeric(FLERR,arg[iarg+1]); + pmoltrans = force->numeric(FLERR,arg[iarg+2]); + pmolrotate = force->numeric(FLERR,arg[iarg+3]); + if (patomtrans < 0 || pmoltrans < 0 || pmolrotate < 0) + error->all(FLERR,"Illegal fix gcmc command"); + pmctot = patomtrans + pmoltrans + pmolrotate; + if (pmctot <= 0) + error->all(FLERR,"Illegal fix gcmc command"); + iarg += 4; } else if (strcmp(arg[iarg],"region") == 0) { if (iarg+2 > narg) error->all(FLERR,"Illegal fix gcmc command"); iregion = domain->find_region(arg[iarg+1]); @@ -387,9 +404,7 @@ FixGCMC::~FixGCMC() delete random_unequal; memory->destroy(local_gas_list); - memory->destroy(atom_coord); - memory->destroy(coords); - memory->destroy(imageflags); + memory->destroy(molcoords); delete [] idrigid; delete [] idshake; @@ -430,6 +445,30 @@ void FixGCMC::init() triclinic = domain->triclinic; + // set probabilities for MC moves + + if (pmctot == 0.0) + if (exchmode == EXCHATOM) { + movemode = MOVEATOM; + patomtrans = 1.0; + pmoltrans = 0.0; + pmolrotate = 0.0; + } else { + movemode = MOVEMOL; + patomtrans = 0.0; + pmoltrans = 0.5; + pmolrotate = 0.5; + } + else { + if (pmoltrans == 0.0 && pmolrotate == 0.0) + movemode = MOVEATOM; + else + movemode = MOVEMOL; + patomtrans /= pmctot; + pmoltrans /= pmctot; + pmolrotate /= pmctot; + } + // decide whether to switch to the full_energy option if (!full_flag) { @@ -454,14 +493,14 @@ void FixGCMC::init() int *type = atom->type; - if (mode == ATOM) { + if (exchmode == EXCHATOM) { if (ngcmc_type <= 0 || ngcmc_type > atom->ntypes) error->all(FLERR,"Invalid atom type in fix gcmc command"); } - // if mode == ATOM, warn if any deletable atom has a mol ID + // if atoms are exchanged, warn if any deletable atom has a mol ID - if ((mode == ATOM) && atom->molecule_flag) { + if ((exchmode == EXCHATOM) && atom->molecule_flag) { tagint *molecule = atom->molecule; int flag = 0; for (int i = 0; i < atom->nlocal; i++) @@ -474,9 +513,9 @@ void FixGCMC::init() "Fix gcmc cannot exchange individual atoms belonging to a molecule"); } - // if mode == MOLECULE, check for unset mol IDs + // if molecules are exchanged are moves, check for unset mol IDs - if (mode == MOLECULE) { + if (exchmode == EXCHMOL || movemode == MOVEMOL) { tagint *molecule = atom->molecule; int *mask = atom->mask; int flag = 0; @@ -490,11 +529,11 @@ void FixGCMC::init() "All mol IDs should be set for fix gcmc group atoms"); } - if (((mode == MOLECULE) && (atom->molecule_flag == 0)) || - ((mode == MOLECULE) && (!atom->tag_enable || !atom->map_style))) - error->all(FLERR, - "Fix gcmc molecule command requires that " - "atoms have molecule attributes"); + if (exchmode == EXCHMOL || movemode == MOVEMOL) + if (atom->molecule_flag == 0 || !atom->tag_enable || !atom->map_style) + error->all(FLERR, + "Fix gcmc molecule command requires that " + "atoms have molecule attributes"); // if rigidflag defined, check for rigid/small fix // its molecule template must be same as this one @@ -566,7 +605,7 @@ void FixGCMC::init() // create a new group for temporary use with selected molecules - if (mode == MOLECULE) { + if (exchmode == EXCHMOL || movemode == MOVEMOL) { char **group_arg = new char*[3]; // create unique group name for atoms to be rotated int len = strlen(id) + 30; @@ -586,10 +625,10 @@ void FixGCMC::init() delete [] group_arg; } - // get all of the needed molecule data if mode == MOLECULE, - // otherwise just get the gas mass + // get all of the needed molecule data if exchanging + // or moving molecules, otherwise just get the gas mass - if (mode == MOLECULE) { + if (exchmode == EXCHMOL || movemode == MOVEMOL) { onemols[imol]->compute_mass(); onemols[imol]->compute_com(); @@ -713,29 +752,23 @@ void FixGCMC::pre_exchange() error->warning(FLERR,"Energy of old configuration in " "fix gcmc is > MAXENERGYTEST."); - if (mode == MOLECULE) { - for (int i = 0; i < ncycles; i++) { - int random_int_fraction = - static_cast(random_equal->uniform()*ncycles) + 1; - if (random_int_fraction <= nmcmoves) { - if (random_equal->uniform() < 0.5) attempt_molecule_translation_full(); - else attempt_molecule_rotation_full(); + for (int i = 0; i < ncycles; i++) { + int ixm = static_cast(random_equal->uniform()*ncycles) + 1; + if (ixm <= nmcmoves) { + double xmcmove = random_equal->uniform(); + if (xmcmove < patomtrans) attempt_atomic_translation_full(); + else if (xmcmove < patomtrans+pmoltrans) attempt_molecule_translation_full(); + else attempt_molecule_rotation_full(); + } else { + double xgcmc = random_equal->uniform(); + if (exchmode == EXCHATOM) { + if (xgcmc < 0.5) attempt_atomic_deletion_full(); + else attempt_atomic_insertion_full(); } else { - if (random_equal->uniform() < 0.5) attempt_molecule_deletion_full(); + if (xgcmc < 0.5) attempt_molecule_deletion_full(); else attempt_molecule_insertion_full(); } } - } else { - for (int i = 0; i < ncycles; i++) { - int random_int_fraction = - static_cast(random_equal->uniform()*ncycles) + 1; - if (random_int_fraction <= nmcmoves) { - attempt_atomic_translation_full(); - } else { - if (random_equal->uniform() < 0.5) attempt_atomic_deletion_full(); - else attempt_atomic_insertion_full(); - } - } } if (triclinic) domain->x2lamda(atom->nlocal); domain->pbc(); @@ -746,29 +779,23 @@ void FixGCMC::pre_exchange() } else { - if (mode == MOLECULE) { - for (int i = 0; i < ncycles; i++) { - int random_int_fraction = - static_cast(random_equal->uniform()*ncycles) + 1; - if (random_int_fraction <= nmcmoves) { - if (random_equal->uniform() < 0.5) attempt_molecule_translation(); - else attempt_molecule_rotation(); + for (int i = 0; i < ncycles; i++) { + int ixm = static_cast(random_equal->uniform()*ncycles) + 1; + if (ixm <= nmcmoves) { + double xmcmove = random_equal->uniform(); + if (xmcmove < patomtrans) attempt_atomic_translation(); + else if (xmcmove < patomtrans+pmoltrans) attempt_molecule_translation(); + else attempt_molecule_rotation(); + } else { + double xgcmc = random_equal->uniform(); + if (exchmode == EXCHATOM) { + if (xgcmc < 0.5) attempt_atomic_deletion(); + else attempt_atomic_insertion(); } else { - if (random_equal->uniform() < 0.5) attempt_molecule_deletion(); + if (xgcmc < 0.5) attempt_molecule_deletion(); else attempt_molecule_insertion(); } } - } else { - for (int i = 0; i < ncycles; i++) { - int random_int_fraction = - static_cast(random_equal->uniform()*ncycles) + 1; - if (random_int_fraction <= nmcmoves) { - attempt_atomic_translation(); - } else { - if (random_equal->uniform() < 0.5) attempt_atomic_deletion(); - else attempt_atomic_insertion(); - } - } } } next_reneighbor = update->ntimestep + nevery; @@ -1116,14 +1143,21 @@ void FixGCMC::attempt_molecule_rotation() "fix gcmc is > MAXENERGYTEST."); int *mask = atom->mask; + int nmolcoords = 0; for (int i = 0; i < atom->nlocal; i++) { if (atom->molecule[i] == rotation_molecule) { mask[i] |= molecule_group_bit; + nmolcoords++; } else { mask[i] &= molecule_group_inversebit; } } + if (nmolcoords > nmaxmolcoords) { + nmaxmolcoords = nmolcoords; + molcoords = memory->grow(molcoords,nmaxmolcoords,3,"gcmc:molcoords"); + } + double com[3]; com[0] = com[1] = com[2] = 0.0; group->xcm(molecule_group,gas_mass,com); @@ -1156,13 +1190,13 @@ void FixGCMC::attempt_molecule_rotation() xtmp[0] -= com[0]; xtmp[1] -= com[1]; xtmp[2] -= com[2]; - MathExtra::matvec(rotmat,xtmp,atom_coord[n]); - atom_coord[n][0] += com[0]; - atom_coord[n][1] += com[1]; - atom_coord[n][2] += com[2]; - xtmp[0] = atom_coord[n][0]; - xtmp[1] = atom_coord[n][1]; - xtmp[2] = atom_coord[n][2]; + MathExtra::matvec(rotmat,xtmp,molcoords[n]); + molcoords[n][0] += com[0]; + molcoords[n][1] += com[1]; + molcoords[n][2] += com[2]; + xtmp[0] = molcoords[n][0]; + xtmp[1] = molcoords[n][1]; + xtmp[2] = molcoords[n][2]; domain->remap(xtmp); if (!domain->inside(xtmp)) error->one(FLERR,"Fix gcmc put atom outside box"); @@ -1181,9 +1215,9 @@ void FixGCMC::attempt_molecule_rotation() for (int i = 0; i < atom->nlocal; i++) { if (mask[i] & molecule_group_bit) { image[i] = imagezero; - x[i][0] = atom_coord[n][0]; - x[i][1] = atom_coord[n][1]; - x[i][2] = atom_coord[n][2]; + x[i][0] = molcoords[n][0]; + x[i][1] = molcoords[n][1]; + x[i][2] = molcoords[n][2]; domain->remap(x[i],image[i]); n++; } @@ -1303,18 +1337,18 @@ void FixGCMC::attempt_molecule_insertion() bool procflag[natoms_per_molecule]; for (int i = 0; i < natoms_per_molecule; i++) { - MathExtra::matvec(rotmat,onemols[imol]->x[i],atom_coord[i]); - atom_coord[i][0] += com_coord[0]; - atom_coord[i][1] += com_coord[1]; - atom_coord[i][2] += com_coord[2]; + MathExtra::matvec(rotmat,onemols[imol]->x[i],molcoords[i]); + molcoords[i][0] += com_coord[0]; + molcoords[i][1] += com_coord[1]; + molcoords[i][2] += com_coord[2]; // use temporary variable for remapped position - // so unmapped position is preserved in atom_coord + // so unmapped position is preserved in molcoords double xtmp[3]; - xtmp[0] = atom_coord[i][0]; - xtmp[1] = atom_coord[i][1]; - xtmp[2] = atom_coord[i][2]; + xtmp[0] = molcoords[i][0]; + xtmp[1] = molcoords[i][1]; + xtmp[2] = molcoords[i][2]; domain->remap(xtmp); if (!domain->inside(xtmp)) error->one(FLERR,"Fix gcmc put atom outside box"); @@ -1372,7 +1406,7 @@ void FixGCMC::attempt_molecule_insertion() for (int i = 0; i < natoms_per_molecule; i++) { if (procflag[i]) { - atom->avec->create_atom(onemols[imol]->type[i],atom_coord[i]); + atom->avec->create_atom(onemols[imol]->type[i],molcoords[i]); int m = atom->nlocal - 1; // add to groups @@ -1772,14 +1806,21 @@ void FixGCMC::attempt_molecule_rotation_full() double energy_before = energy_stored; int *mask = atom->mask; + int nmolcoords = 0; for (int i = 0; i < atom->nlocal; i++) { if (atom->molecule[i] == rotation_molecule) { mask[i] |= molecule_group_bit; + nmolcoords++; } else { mask[i] &= molecule_group_inversebit; } } + if (nmolcoords > nmaxmolcoords) { + nmaxmolcoords = nmolcoords; + molcoords = memory->grow(molcoords,nmaxmolcoords,3,"gcmc:molcoords"); + } + double com[3]; com[0] = com[1] = com[2] = 0.0; group->xcm(molecule_group,gas_mass,com); @@ -1807,9 +1848,9 @@ void FixGCMC::attempt_molecule_rotation_full() int n = 0; for (int i = 0; i < atom->nlocal; i++) { if (mask[i] & molecule_group_bit) { - atom_coord[n][0] = x[i][0]; - atom_coord[n][1] = x[i][1]; - atom_coord[n][2] = x[i][2]; + molcoords[n][0] = x[i][0]; + molcoords[n][1] = x[i][1]; + molcoords[n][2] = x[i][2]; image_orig[n] = image[i]; double xtmp[3]; domain->unmap(x[i],image[i],xtmp); @@ -1840,9 +1881,9 @@ void FixGCMC::attempt_molecule_rotation_full() int n = 0; for (int i = 0; i < atom->nlocal; i++) { if (mask[i] & molecule_group_bit) { - x[i][0] = atom_coord[n][0]; - x[i][1] = atom_coord[n][1]; - x[i][2] = atom_coord[n][2]; + x[i][0] = molcoords[n][0]; + x[i][1] = molcoords[n][1]; + x[i][2] = molcoords[n][2]; image[i] = image_orig[n]; n++; } @@ -2140,7 +2181,7 @@ double FixGCMC::energy(int i, int itype, tagint imolecule, double *coord) for (int j = 0; j < nall; j++) { if (i == j) continue; - if (mode == MOLECULE) + if (exchmode == EXCHMOL || movemode == MOVEMOL) if (imolecule == molecule[j]) continue; delx = coord[0] - x[j][0]; @@ -2212,9 +2253,10 @@ double FixGCMC::energy_full() tagint *molecule = atom->molecule; int nall = atom->nlocal + atom->nghost; for (int i = 0; i < atom->nlocal; i++) { - if (mode == MOLECULE) imolecule = molecule[i]; + if (exchmode == EXCHMOL || movemode == MOVEMOL) + imolecule = molecule[i]; for (int j = i+1; j < nall; j++) { - if (mode == MOLECULE) + if (exchmode == EXCHMOL || movemode == MOVEMOL) if (imolecule == molecule[j]) continue; delx = x[i][0] - x[j][0]; @@ -2352,7 +2394,7 @@ void FixGCMC::update_gas_atoms_list() if (regionflag) { - if (mode == MOLECULE) { + if (exchmode == EXCHMOL || movemode == MOVEMOL) { tagint maxmol = 0; for (int i = 0; i < nlocal; i++) maxmol = MAX(maxmol,molecule[i]); diff --git a/src/MC/fix_gcmc.h b/src/MC/fix_gcmc.h index 3656a1df58..fc6021efea 100644 --- a/src/MC/fix_gcmc.h +++ b/src/MC/fix_gcmc.h @@ -64,10 +64,12 @@ class FixGCMC : public Fix { int exclusion_group,exclusion_group_bit; int ngcmc_type,nevery,seed; int ncycles,nexchanges,nmcmoves; + double patomtrans, pmoltrans, pmolrotate, pmctot; int ngas; // # of gas atoms on all procs int ngas_local; // # of gas atoms on this proc int ngas_before; // # of gas atoms on procs < this proc - int mode; // ATOM or MOLECULE + int exchmode; // exchange ATOM or MOLECULE + int movemode; // move ATOM or MOLECULE int regionflag; // 0 = anywhere in box, 1 = specific region int iregion; // gcmc region char *idregion; // gcmc region id @@ -75,7 +77,8 @@ class FixGCMC : public Fix { bool charge_flag; // true if user specified atomic charge bool full_flag; // true if doing full system energy calculations - int natoms_per_molecule; // number of atoms in each gas molecule + int natoms_per_molecule; // number of atoms in each inserted molecule + int nmaxmolcoords; // number of atoms allocated for molcoords int groupbitall; // group bitmask for inserted atoms int ngroups; // number of group-ids for inserted atoms @@ -110,7 +113,7 @@ class FixGCMC : public Fix { double *sublo,*subhi; int *local_gas_list; double **cutsq; - double **atom_coord; + double **molcoords; imageint imagezero; double overlap_cutoffsq; // square distance cutoff for overlap int overlap_flag; @@ -126,8 +129,6 @@ class FixGCMC : public Fix { class Molecule **onemols; int imol,nmol; - double **coords; - imageint *imageflags; class Fix *fixrigid, *fixshake; int rigidflag, shakeflag; char *idrigid, *idshake; -- GitLab From a802b750a6b499985b199bde1b3b331b187d55b7 Mon Sep 17 00:00:00 2001 From: Michael Brown Date: Wed, 17 Jan 2018 21:59:37 -0800 Subject: [PATCH 012/134] USER-INTEL: Adding missing backslash for two Makefiles using Intel compiler. --- src/MAKE/OPTIONS/Makefile.intel_cpu | 2 +- src/MAKE/OPTIONS/Makefile.intel_cpu_intelmpi | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/src/MAKE/OPTIONS/Makefile.intel_cpu b/src/MAKE/OPTIONS/Makefile.intel_cpu index 90dcb3f8fe..efd8ac288d 100644 --- a/src/MAKE/OPTIONS/Makefile.intel_cpu +++ b/src/MAKE/OPTIONS/Makefile.intel_cpu @@ -7,7 +7,7 @@ SHELL = /bin/sh # specify flags and libraries needed for your compiler CC = mpiicpc -OPTFLAGS = -xHost -O2 -fp-model fast=2 -no-prec-div -qoverride-limits +OPTFLAGS = -xHost -O2 -fp-model fast=2 -no-prec-div -qoverride-limits \ -qopt-zmm-usage=high CCFLAGS = -qopenmp -qno-offload -fno-alias -ansi-alias -restrict \ -DLMP_INTEL_USELRT -DLMP_USE_MKL_RNG $(OPTFLAGS) diff --git a/src/MAKE/OPTIONS/Makefile.intel_cpu_intelmpi b/src/MAKE/OPTIONS/Makefile.intel_cpu_intelmpi index 144d28fae2..9d425bf22a 100644 --- a/src/MAKE/OPTIONS/Makefile.intel_cpu_intelmpi +++ b/src/MAKE/OPTIONS/Makefile.intel_cpu_intelmpi @@ -7,7 +7,7 @@ SHELL = /bin/sh # specify flags and libraries needed for your compiler CC = mpiicpc -OPTFLAGS = -xHost -O2 -fp-model fast=2 -no-prec-div -qoverride-limits +OPTFLAGS = -xHost -O2 -fp-model fast=2 -no-prec-div -qoverride-limits \ -qopt-zmm-usage=high CCFLAGS = -qopenmp -qno-offload -fno-alias -ansi-alias -restrict \ -DLMP_INTEL_USELRT -DLMP_USE_MKL_RNG $(OPTFLAGS) -- GitLab From f7e2bf239f8d83cd88928cb224d8dd0f0eec61fe Mon Sep 17 00:00:00 2001 From: Hendrik Heenen Date: Sun, 21 Jan 2018 11:40:48 +0100 Subject: [PATCH 013/134] Added MOF-FF src, doc and example files --- doc/src/Eqs/angle_class2_p6.jpg | Bin 0 -> 13873 bytes doc/src/Eqs/angle_cosine_buck6d.jpg | Bin 0 -> 5374 bytes doc/src/Eqs/improper_inversion_harmonic.jpg | Bin 0 -> 4649 bytes doc/src/Eqs/pair_buck6d.jpg | Bin 0 -> 7074 bytes doc/src/Eqs/pair_buck6d.txt | 9 + doc/src/Eqs/pair_coul_gauss.jpg | Bin 0 -> 7224 bytes doc/src/Section_packages.txt | 45 + doc/src/angle_class2.txt | 25 +- doc/src/angle_cosine_buck6d.txt | 65 + doc/src/improper_inversion_harmonic.txt | 65 + doc/src/pair_buck6d_coul_gauss.txt | 138 + examples/USER/mofff/hkust1.data | 5970 +++++++++++++++++ examples/USER/mofff/hkust1.in | 93 + examples/USER/mofff/hkust1_long.in | 94 + src/USER-MOFFF/angle_class2_p6.cpp | 487 ++ src/USER-MOFFF/angle_class2_p6.h | 60 + src/USER-MOFFF/angle_cosine_buck6d.cpp | 386 ++ src/USER-MOFFF/angle_cosine_buck6d.h | 62 + .../improper_inversion_harmonic.cpp | 337 + src/USER-MOFFF/improper_inversion_harmonic.h | 54 + src/USER-MOFFF/pair_buck6d_coul_gauss_dsf.cpp | 590 ++ src/USER-MOFFF/pair_buck6d_coul_gauss_dsf.h | 79 + .../pair_buck6d_coul_gauss_long.cpp | 646 ++ src/USER-MOFFF/pair_buck6d_coul_gauss_long.h | 80 + 24 files changed, 9282 insertions(+), 3 deletions(-) create mode 100644 doc/src/Eqs/angle_class2_p6.jpg create mode 100644 doc/src/Eqs/angle_cosine_buck6d.jpg create mode 100644 doc/src/Eqs/improper_inversion_harmonic.jpg create mode 100644 doc/src/Eqs/pair_buck6d.jpg create mode 100644 doc/src/Eqs/pair_buck6d.txt create mode 100644 doc/src/Eqs/pair_coul_gauss.jpg create mode 100644 doc/src/angle_cosine_buck6d.txt create mode 100644 doc/src/improper_inversion_harmonic.txt create mode 100644 doc/src/pair_buck6d_coul_gauss.txt create mode 100644 examples/USER/mofff/hkust1.data create mode 100644 examples/USER/mofff/hkust1.in create mode 100644 examples/USER/mofff/hkust1_long.in create mode 100644 src/USER-MOFFF/angle_class2_p6.cpp create mode 100644 src/USER-MOFFF/angle_class2_p6.h create mode 100644 src/USER-MOFFF/angle_cosine_buck6d.cpp create mode 100644 src/USER-MOFFF/angle_cosine_buck6d.h create mode 100644 src/USER-MOFFF/improper_inversion_harmonic.cpp create mode 100644 src/USER-MOFFF/improper_inversion_harmonic.h create mode 100644 src/USER-MOFFF/pair_buck6d_coul_gauss_dsf.cpp create mode 100644 src/USER-MOFFF/pair_buck6d_coul_gauss_dsf.h create mode 100644 src/USER-MOFFF/pair_buck6d_coul_gauss_long.cpp create mode 100644 src/USER-MOFFF/pair_buck6d_coul_gauss_long.h diff --git a/doc/src/Eqs/angle_class2_p6.jpg b/doc/src/Eqs/angle_class2_p6.jpg new file mode 100644 index 0000000000000000000000000000000000000000..c096f6922ced1ee2e98904f501af044523637d68 GIT binary 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zhwR^F_F+{{#M>o1=6NcF#_v)};XWv#AoXRI2J`WMQhzvq{znRtBv&n3Bv6_{u(H-x6<^K%a-34_)k#+5h8f-p?{D^+=HvDLC#qEx-F#`*^{6I^ z2a{fD&%ETl+|EjDxV3E0fTk#}k1G~+x3^k`yAMC9^U@u{(@F(|U*wSUU zE8^Z=y6|`D%roC+*-cJ+ckP%_qf%hG>DfDz*7QW=#Lo44P?7c9@5jpD!RFn2?3J?Q zB!84XoVK~?mEsJ(jgPcjcI*tvYl~Q`n`p$h`dg0~r|H+-TDztcNJbU`llFAFo)mZTJSbEH>K z?M&9)Sgg}Jv*}%qhDxi%WBUyI_FexOj>fml`hNI71MeN@?9#Ozy2~=}E{fEVtN3@H zVXEjYvw4@#cE)HY>`+PCyQqud$MeV2j|4y5-z=y7qj+hSn7O=&-j*YmzWg;hAn@UC zMeEXSmmfElwWYLZs%~5V?m=d3U{&?sO%?eM)*pIn?;A4ZrJV5PwK=+vnv8Wmt=*HE zpU-2cudmah<<>kciQ#qZ`x`mE53cwK&fYLDVs^r3CgHiecfCDtan3kw1@p0etUr_^ zKZG|e-|;cZUA}Wq;EH>%Z|!n%RtcZgv&?_2Rhwq01Yg~5xShFqiqwTrrVqMqW+$}b=mG6w0W^`NJ=tSfUy=RA-JOcZa zAGaU&^?&3y^R^{Jdx;DAS;zRY1_x?Yos&>{3yo^e@WxMvUw=&0?b*g=lf&m+S&wNyi zm;PWlM@W0;q6VA#$M-rP^Oir<@64@}jdCx2^mWsYf5(iBG@HIf%oCkwHepp~a-`(s zVh!Df2l|f5 z<|hJ-FxVpUq5jF*Tj1P?Dyq2-)~q~C-H~>gMFj^r&3;Z&#m6q d^7njS*W|t2?!C3O{Mu?+kpM(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW + 2 12.0107 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene + 3 1.0079 # buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene + 4 63.5460 # buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW + 5 15.9994 # buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW + 6 12.0107 # buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW + +Atoms + + 1 1 1 0.15000 8.511363 10.227518 8.511602 # buck6d->(c3_c2h1@ph)|benzene + 2 1 2 -0.12000 9.663229 9.663426 7.945909 # buck6d->(c3_c2h1@ph)|benzene + 3 1 1 0.15000 10.227441 8.511503 8.511368 # buck6d->(c3_c2h1@ph)|benzene + 4 1 2 -0.12000 9.663300 7.945929 9.663330 # buck6d->(c3_c2h1@ph)|benzene + 5 1 1 0.15000 8.511325 8.511388 10.227535 # buck6d->(c3_c2h1@ph)|benzene + 6 1 2 -0.12000 7.945739 9.663310 9.663470 # buck6d->(c3_c2h1@ph)|benzene + 7 1 3 0.12000 10.109919 10.110287 7.050035 # buck6d->(h1_c1@ph)|benzene + 8 1 3 0.12000 10.110158 7.050114 10.110112 # buck6d->(h1_c1@ph)|benzene + 9 1 3 0.12000 7.049841 10.110023 10.110259 # buck6d->(h1_c1@ph)|benzene + 10 1 4 1.06000 7.499041 0.000097 7.499090 # buck6d->(cu5_cu1o4@cu2)|CuPW + 11 1 4 1.06000 5.721043 0.000123 5.721760 # buck6d->(cu5_cu1o4@cu2)|CuPW + 12 1 5 -0.65000 4.840530 -1.387225 6.780507 # buck6d->(o2_c1cu1@co2)|CuPW + 13 1 6 0.62000 5.372812 -1.829110 7.847543 # buck6d->(c3_c1o2@co2)|CuPW + 14 1 5 -0.65000 6.440249 -1.387650 8.379219 # buck6d->(o2_c1cu1@co2)|CuPW + 15 1 5 -0.65000 4.841104 1.387548 6.780755 # buck6d->(o2_c1cu1@co2)|CuPW + 16 1 6 0.62000 5.373309 1.829329 7.847836 # buck6d->(c3_c1o2@co2)|CuPW + 17 1 5 -0.65000 6.440724 1.387871 8.379592 # buck6d->(o2_c1cu1@co2)|CuPW + 18 1 5 -0.65000 6.779575 -1.388074 4.841738 # buck6d->(o2_c1cu1@co2)|CuPW + 19 1 6 0.62000 7.847131 -1.829545 5.373362 # buck6d->(c3_c1o2@co2)|CuPW + 20 1 5 -0.65000 8.379258 -1.387691 6.440418 # buck6d->(o2_c1cu1@co2)|CuPW + 21 1 5 -0.65000 6.779295 1.388308 4.841441 # buck6d->(o2_c1cu1@co2)|CuPW + 22 1 6 0.62000 7.846839 1.829774 5.373125 # buck6d->(c3_c1o2@co2)|CuPW + 23 1 5 -0.65000 8.378904 1.387962 6.440208 # buck6d->(o2_c1cu1@co2)|CuPW + 24 1 1 0.15000 8.511270 -2.993007 -4.708908 # buck6d->(c3_c2h1@ph)|benzene + 25 1 2 -0.12000 9.663288 -3.557042 -5.274424 # buck6d->(c3_c2h1@ph)|benzene + 26 1 1 0.15000 10.227456 -4.709002 -4.708971 # buck6d->(c3_c2h1@ph)|benzene + 27 1 2 -0.12000 9.663390 -5.274613 -3.557016 # buck6d->(c3_c2h1@ph)|benzene + 28 1 1 0.15000 8.511535 -4.709026 -2.992754 # buck6d->(c3_c2h1@ph)|benzene + 29 1 2 -0.12000 7.945844 -3.557174 -3.556922 # buck6d->(c3_c2h1@ph)|benzene + 30 1 3 0.12000 10.110196 -3.110041 -6.170110 # buck6d->(h1_c1@ph)|benzene + 31 1 3 0.12000 10.110157 -6.170515 -3.110298 # buck6d->(h1_c1@ph)|benzene + 32 1 3 0.12000 7.049967 -3.110477 -3.110076 # buck6d->(h1_c1@ph)|benzene + 33 1 4 1.06000 7.498974 13.220478 -5.721375 # buck6d->(cu5_cu1o4@cu2)|CuPW + 34 1 4 1.06000 5.721723 -13.220289 -7.499457 # buck6d->(cu5_cu1o4@cu2)|CuPW + 35 1 5 -0.65000 6.780497 -11.832922 -8.379807 # buck6d->(o2_c1cu1@co2)|CuPW + 36 1 6 0.62000 7.847466 -11.391090 -7.847518 # buck6d->(c3_c1o2@co2)|CuPW + 37 1 5 -0.65000 8.379136 -11.832518 -6.779997 # buck6d->(o2_c1cu1@co2)|CuPW + 38 1 5 -0.65000 6.780824 11.833153 -8.379478 # buck6d->(o2_c1cu1@co2)|CuPW + 39 1 6 0.62000 7.847799 11.391293 -7.847244 # buck6d->(c3_c1o2@co2)|CuPW + 40 1 5 -0.65000 8.379519 11.832732 -6.779737 # buck6d->(o2_c1cu1@co2)|CuPW + 41 1 5 -0.65000 4.841857 -11.832064 -6.440915 # buck6d->(o2_c1cu1@co2)|CuPW + 42 1 6 0.62000 5.373386 -11.390666 -5.373363 # buck6d->(c3_c1o2@co2)|CuPW + 43 1 5 -0.65000 6.440464 -11.832509 -4.841135 # buck6d->(o2_c1cu1@co2)|CuPW + 44 1 5 -0.65000 4.841241 11.832334 -6.441203 # buck6d->(o2_c1cu1@co2)|CuPW + 45 1 6 0.62000 5.372825 11.390858 -5.373695 # buck6d->(c3_c1o2@co2)|CuPW + 46 1 5 -0.65000 6.439927 11.832729 -4.841529 # buck6d->(o2_c1cu1@co2)|CuPW + 47 1 1 0.15000 -2.992911 8.511494 -4.708848 # buck6d->(c3_c2h1@ph)|benzene + 48 1 2 -0.12000 -3.557058 9.663335 -5.274575 # buck6d->(c3_c2h1@ph)|benzene + 49 1 1 0.15000 -4.708922 10.227604 -4.709070 # buck6d->(c3_c2h1@ph)|benzene + 50 1 2 -0.12000 -5.274608 9.663473 -3.557176 # buck6d->(c3_c2h1@ph)|benzene + 51 1 1 0.15000 -4.709132 8.511529 -2.992979 # buck6d->(c3_c2h1@ph)|benzene + 52 1 2 -0.12000 -3.557187 7.945925 -3.556994 # buck6d->(c3_c2h1@ph)|benzene + 53 1 3 0.12000 -3.110356 10.109923 -6.170583 # buck6d->(h1_c1@ph)|benzene + 54 1 3 0.12000 -6.170511 10.110286 -3.110515 # buck6d->(h1_c1@ph)|benzene + 55 1 3 0.12000 -3.110480 7.050049 -3.110170 # buck6d->(h1_c1@ph)|benzene + 56 1 4 1.06000 -7.499259 -0.000141 -7.498795 # buck6d->(cu5_cu1o4@cu2)|CuPW + 57 1 4 1.06000 -5.721249 -0.000151 -5.721463 # buck6d->(cu5_cu1o4@cu2)|CuPW + 58 1 5 -0.65000 -4.841384 -1.387826 -6.780384 # buck6d->(o2_c1cu1@co2)|CuPW + 59 1 6 0.62000 -5.373470 -1.829621 -7.847437 # buck6d->(c3_c1o2@co2)|CuPW + 60 1 5 -0.65000 -6.441010 -1.388185 -8.379170 # buck6d->(o2_c1cu1@co2)|CuPW + 61 1 5 -0.65000 -4.841019 1.387474 -6.780240 # buck6d->(o2_c1cu1@co2)|CuPW + 62 1 6 0.62000 -5.373147 1.829327 -7.847262 # buck6d->(c3_c1o2@co2)|CuPW + 63 1 5 -0.65000 -6.440701 1.387868 -8.378943 # buck6d->(o2_c1cu1@co2)|CuPW + 64 1 5 -0.65000 -6.779589 -1.388034 -4.841127 # buck6d->(o2_c1cu1@co2)|CuPW + 65 1 6 0.62000 -7.847015 -1.829455 -5.372819 # buck6d->(c3_c1o2@co2)|CuPW + 66 1 5 -0.65000 -8.379225 -1.387675 -6.439938 # buck6d->(o2_c1cu1@co2)|CuPW + 67 1 5 -0.65000 -6.779875 1.387669 -4.841177 # buck6d->(o2_c1cu1@co2)|CuPW + 68 1 6 0.62000 -7.847291 1.829136 -5.372820 # buck6d->(c3_c1o2@co2)|CuPW + 69 1 5 -0.65000 -8.379551 1.387268 -6.439913 # buck6d->(o2_c1cu1@co2)|CuPW + 70 1 1 0.15000 -2.992840 -4.709207 8.511555 # buck6d->(c3_c2h1@ph)|benzene + 71 1 2 -0.12000 -3.556778 -3.557266 7.945804 # buck6d->(c3_c2h1@ph)|benzene + 72 1 1 0.15000 -4.708723 -2.992906 8.511175 # buck6d->(c3_c2h1@ph)|benzene + 73 1 2 -0.12000 -5.274412 -3.556902 9.663096 # buck6d->(c3_c2h1@ph)|benzene + 74 1 1 0.15000 -4.709052 -4.708822 10.227435 # buck6d->(c3_c2h1@ph)|benzene + 75 1 2 -0.12000 -3.557127 -5.274597 9.663476 # buck6d->(c3_c2h1@ph)|benzene + 76 1 3 0.12000 -3.109808 -3.110623 7.049972 # buck6d->(h1_c1@ph)|benzene + 77 1 3 0.12000 -6.170267 -3.109948 10.109738 # buck6d->(h1_c1@ph)|benzene + 78 1 3 0.12000 -3.110474 -6.170423 10.110455 # buck6d->(h1_c1@ph)|benzene + 79 1 4 1.06000 -7.499097 13.220344 5.721412 # buck6d->(cu5_cu1o4@cu2)|CuPW + 80 1 4 1.06000 -5.721189 -13.220461 7.498841 # buck6d->(cu5_cu1o4@cu2)|CuPW + 81 1 5 -0.65000 -4.841336 11.832778 6.439781 # buck6d->(o2_c1cu1@co2)|CuPW + 82 1 6 0.62000 -5.373437 11.391033 5.372626 # buck6d->(c3_c1o2@co2)|CuPW + 83 1 5 -0.65000 -6.440805 11.832560 4.840820 # buck6d->(o2_c1cu1@co2)|CuPW + 84 1 5 -0.65000 -4.840683 -11.832921 6.440310 # buck6d->(o2_c1cu1@co2)|CuPW + 85 1 6 0.62000 -5.372868 -11.391140 5.373201 # buck6d->(c3_c1o2@co2)|CuPW + 86 1 5 -0.65000 -6.440282 -11.832640 4.841484 # buck6d->(o2_c1cu1@co2)|CuPW + 87 1 5 -0.65000 -6.779436 11.832347 8.379275 # buck6d->(o2_c1cu1@co2)|CuPW + 88 1 6 0.62000 -7.846868 11.390837 7.847497 # buck6d->(c3_c1o2@co2)|CuPW + 89 1 5 -0.65000 -8.378901 11.832576 6.780336 # buck6d->(o2_c1cu1@co2)|CuPW + 90 1 5 -0.65000 -6.779945 -11.832475 8.378790 # buck6d->(o2_c1cu1@co2)|CuPW + 91 1 6 0.62000 -7.847394 -11.390970 7.847101 # buck6d->(c3_c1o2@co2)|CuPW + 92 1 5 -0.65000 -8.379521 -11.832777 6.779978 # buck6d->(o2_c1cu1@co2)|CuPW + 93 1 4 1.06000 7.498935 7.499097 -0.000096 # buck6d->(cu5_cu1o4@cu2)|CuPW + 94 1 4 1.06000 5.721634 5.721055 -0.000027 # buck6d->(cu5_cu1o4@cu2)|CuPW + 95 1 5 -0.65000 6.780060 4.840449 -1.387512 # buck6d->(o2_c1cu1@co2)|CuPW + 96 1 6 0.62000 7.847107 5.372757 -1.829320 # buck6d->(c3_c1o2@co2)|CuPW + 97 1 5 -0.65000 8.378716 6.440237 -1.387898 # buck6d->(o2_c1cu1@co2)|CuPW + 98 1 5 -0.65000 6.780809 4.841177 1.387428 # buck6d->(o2_c1cu1@co2)|CuPW + 99 1 6 0.62000 7.847879 5.373372 1.829219 # buck6d->(c3_c1o2@co2)|CuPW + 100 1 5 -0.65000 8.379591 6.440817 1.387706 # buck6d->(o2_c1cu1@co2)|CuPW + 101 1 5 -0.65000 4.841688 6.779724 -1.388098 # buck6d->(o2_c1cu1@co2)|CuPW + 102 1 6 0.62000 5.373262 7.847219 -1.829573 # buck6d->(c3_c1o2@co2)|CuPW + 103 1 5 -0.65000 6.440362 8.379445 -1.387779 # buck6d->(o2_c1cu1@co2)|CuPW + 104 1 5 -0.65000 4.841333 6.779413 1.387965 # buck6d->(o2_c1cu1@co2)|CuPW + 105 1 6 0.62000 5.372968 7.846900 1.829427 # buck6d->(c3_c1o2@co2)|CuPW + 106 1 5 -0.65000 6.440067 8.379074 1.387611 # buck6d->(o2_c1cu1@co2)|CuPW + 107 1 4 1.06000 -0.000100 5.721669 5.721032 # buck6d->(cu5_cu1o4@cu2)|CuPW + 108 1 4 1.06000 -0.000003 7.498948 7.499090 # buck6d->(cu5_cu1o4@cu2)|CuPW + 109 1 5 -0.65000 -1.387770 6.440216 8.379026 # buck6d->(o2_c1cu1@co2)|CuPW + 110 1 6 0.62000 -1.829603 5.373135 7.846857 # buck6d->(c3_c1o2@co2)|CuPW + 111 1 5 -0.65000 -1.388227 4.841508 6.779327 # buck6d->(o2_c1cu1@co2)|CuPW + 112 1 5 -0.65000 1.387578 6.439913 8.379094 # buck6d->(o2_c1cu1@co2)|CuPW + 113 1 6 0.62000 1.829462 5.372843 7.846910 # buck6d->(c3_c1o2@co2)|CuPW + 114 1 5 -0.65000 1.387989 4.841219 6.779413 # buck6d->(o2_c1cu1@co2)|CuPW + 115 1 5 -0.65000 -1.387839 8.379652 6.440817 # buck6d->(o2_c1cu1@co2)|CuPW + 116 1 6 0.62000 -1.829317 7.847910 5.373340 # buck6d->(c3_c1o2@co2)|CuPW + 117 1 5 -0.65000 -1.387482 6.780886 4.841157 # buck6d->(o2_c1cu1@co2)|CuPW + 118 1 5 -0.65000 1.387882 8.379065 6.440566 # buck6d->(o2_c1cu1@co2)|CuPW + 119 1 6 0.62000 1.829245 7.847386 5.373025 # buck6d->(c3_c1o2@co2)|CuPW + 120 1 5 -0.65000 1.387369 6.780401 4.840793 # buck6d->(o2_c1cu1@co2)|CuPW + 121 1 4 1.06000 -5.721500 7.499153 13.220484 # buck6d->(cu5_cu1o4@cu2)|CuPW + 122 1 4 1.06000 -7.498868 5.721192 -13.220262 # buck6d->(cu5_cu1o4@cu2)|CuPW + 123 1 5 -0.65000 -6.439922 4.841089 11.832946 # buck6d->(o2_c1cu1@co2)|CuPW + 124 1 6 0.62000 -5.372793 5.373245 11.391120 # buck6d->(c3_c1o2@co2)|CuPW + 125 1 5 -0.65000 -4.841096 6.440660 11.832631 # buck6d->(o2_c1cu1@co2)|CuPW + 126 1 5 -0.65000 -6.440187 4.840996 -11.832629 # buck6d->(o2_c1cu1@co2)|CuPW + 127 1 6 0.62000 -5.373059 5.373161 -11.390863 # buck6d->(c3_c1o2@co2)|CuPW + 128 1 5 -0.65000 -4.841384 6.440612 -11.832335 # buck6d->(o2_c1cu1@co2)|CuPW + 129 1 5 -0.65000 -8.379426 6.779471 11.832581 # buck6d->(o2_c1cu1@co2)|CuPW + 130 1 6 0.62000 -7.847682 7.846929 11.391067 # buck6d->(c3_c1o2@co2)|CuPW + 131 1 5 -0.65000 -6.780577 8.379017 11.832865 # buck6d->(o2_c1cu1@co2)|CuPW + 132 1 5 -0.65000 -8.378810 6.779928 -11.832332 # buck6d->(o2_c1cu1@co2)|CuPW + 133 1 6 0.62000 -7.847144 7.847392 -11.390870 # buck6d->(c3_c1o2@co2)|CuPW + 134 1 5 -0.65000 -6.780036 8.379568 -11.832670 # buck6d->(o2_c1cu1@co2)|CuPW + 135 1 4 1.06000 -13.220418 -7.499243 5.721546 # buck6d->(cu5_cu1o4@cu2)|CuPW + 136 1 4 1.06000 13.220417 -5.721179 7.498824 # buck6d->(cu5_cu1o4@cu2)|CuPW + 137 1 5 -0.65000 -11.832889 -4.841212 6.439769 # buck6d->(o2_c1cu1@co2)|CuPW + 138 1 6 0.62000 -11.391005 -5.373398 5.372742 # buck6d->(c3_c1o2@co2)|CuPW + 139 1 5 -0.65000 -11.832425 -6.440917 4.841067 # buck6d->(o2_c1cu1@co2)|CuPW + 140 1 5 -0.65000 11.832850 -4.841033 6.440096 # buck6d->(o2_c1cu1@co2)|CuPW + 141 1 6 0.62000 11.391015 -5.373241 5.373065 # buck6d->(c3_c1o2@co2)|CuPW + 142 1 5 -0.65000 11.832418 -6.440767 4.841407 # buck6d->(o2_c1cu1@co2)|CuPW + 143 1 5 -0.65000 -11.832415 -6.779606 8.379007 # buck6d->(o2_c1cu1@co2)|CuPW + 144 1 6 0.62000 -11.391012 -7.847121 7.847366 # buck6d->(c3_c1o2@co2)|CuPW + 145 1 5 -0.65000 -11.832851 -8.379345 6.780323 # buck6d->(o2_c1cu1@co2)|CuPW + 146 1 5 -0.65000 11.832446 -6.779531 8.379277 # buck6d->(o2_c1cu1@co2)|CuPW + 147 1 6 0.62000 11.391002 -7.847026 7.847626 # buck6d->(c3_c1o2@co2)|CuPW + 148 1 5 -0.65000 11.832863 -8.379236 6.780574 # buck6d->(o2_c1cu1@co2)|CuPW + 149 1 4 1.06000 -5.721201 -5.721523 0.000071 # buck6d->(cu5_cu1o4@cu2)|CuPW + 150 1 4 1.06000 -7.499230 -7.498822 0.000120 # buck6d->(cu5_cu1o4@cu2)|CuPW + 151 1 5 -0.65000 -8.379037 -6.439774 1.387713 # buck6d->(o2_c1cu1@co2)|CuPW + 152 1 6 0.62000 -7.846871 -5.372683 1.829509 # buck6d->(c3_c1o2@co2)|CuPW + 153 1 5 -0.65000 -6.779414 -4.840980 1.388036 # buck6d->(o2_c1cu1@co2)|CuPW + 154 1 5 -0.65000 -8.379706 -6.440235 -1.387483 # buck6d->(o2_c1cu1@co2)|CuPW + 155 1 6 0.62000 -7.847468 -5.373190 -1.829340 # buck6d->(c3_c1o2@co2)|CuPW + 156 1 5 -0.65000 -6.779967 -4.841576 -1.387880 # buck6d->(o2_c1cu1@co2)|CuPW + 157 1 5 -0.65000 -6.440907 -8.379136 1.388117 # buck6d->(o2_c1cu1@co2)|CuPW + 158 1 6 0.62000 -5.373424 -7.847461 1.829569 # buck6d->(c3_c1o2@co2)|CuPW + 159 1 5 -0.65000 -4.841254 -6.780374 1.387773 # buck6d->(o2_c1cu1@co2)|CuPW + 160 1 5 -0.65000 -6.440605 -8.378984 -1.387845 # buck6d->(o2_c1cu1@co2)|CuPW + 161 1 6 0.62000 -5.373138 -7.847371 -1.829336 # buck6d->(c3_c1o2@co2)|CuPW + 162 1 5 -0.65000 -4.840896 -6.780300 -1.387486 # buck6d->(o2_c1cu1@co2)|CuPW + 163 1 4 1.06000 0.000023 -7.498980 -7.499117 # buck6d->(cu5_cu1o4@cu2)|CuPW + 164 1 4 1.06000 0.000084 -5.721700 -5.721060 # buck6d->(cu5_cu1o4@cu2)|CuPW + 165 1 5 -0.65000 -1.387329 -6.780659 -4.840773 # buck6d->(o2_c1cu1@co2)|CuPW + 166 1 6 0.62000 -1.829224 -7.847682 -5.373024 # buck6d->(c3_c1o2@co2)|CuPW + 167 1 5 -0.65000 -1.387763 -8.379347 -6.440498 # buck6d->(o2_c1cu1@co2)|CuPW + 168 1 5 -0.65000 1.387524 -6.780535 -4.841045 # buck6d->(o2_c1cu1@co2)|CuPW + 169 1 6 0.62000 1.829335 -7.847578 -5.373295 # buck6d->(c3_c1o2@co2)|CuPW + 170 1 5 -0.65000 1.387948 -8.379247 -6.440785 # buck6d->(o2_c1cu1@co2)|CuPW + 171 1 5 -0.65000 -1.388059 -4.841323 -6.779208 # buck6d->(o2_c1cu1@co2)|CuPW + 172 1 6 0.62000 -1.829480 -5.372976 -7.846749 # buck6d->(c3_c1o2@co2)|CuPW + 173 1 5 -0.65000 -1.387659 -6.440033 -8.378897 # buck6d->(o2_c1cu1@co2)|CuPW + 174 1 5 -0.65000 1.388158 -4.841621 -6.779683 # buck6d->(o2_c1cu1@co2)|CuPW + 175 1 6 0.62000 1.829588 -5.373232 -7.847238 # buck6d->(c3_c1o2@co2)|CuPW + 176 1 5 -0.65000 1.387697 -6.440257 -8.379429 # buck6d->(o2_c1cu1@co2)|CuPW + 177 1 4 1.06000 5.721101 -7.498732 -13.220510 # buck6d->(cu5_cu1o4@cu2)|CuPW + 178 1 4 1.06000 7.499124 -5.721413 13.220216 # buck6d->(cu5_cu1o4@cu2)|CuPW + 179 1 5 -0.65000 8.379506 -6.780087 -11.832904 # buck6d->(o2_c1cu1@co2)|CuPW + 180 1 6 0.62000 7.847282 -7.847173 -11.391015 # buck6d->(c3_c1o2@co2)|CuPW + 181 1 5 -0.65000 6.779800 -8.378757 -11.832483 # buck6d->(o2_c1cu1@co2)|CuPW + 182 1 5 -0.65000 8.378897 -6.780279 11.832493 # buck6d->(o2_c1cu1@co2)|CuPW + 183 1 6 0.62000 7.846732 -7.847418 11.390732 # buck6d->(c3_c1o2@co2)|CuPW + 184 1 5 -0.65000 6.779278 -8.379076 11.832184 # buck6d->(o2_c1cu1@co2)|CuPW + 185 1 5 -0.65000 6.440596 -4.841116 -11.832759 # buck6d->(o2_c1cu1@co2)|CuPW + 186 1 6 0.62000 5.373106 -5.372836 -11.391273 # buck6d->(c3_c1o2@co2)|CuPW + 187 1 5 -0.65000 4.840898 -6.439842 -11.833101 # buck6d->(o2_c1cu1@co2)|CuPW + 188 1 5 -0.65000 6.440669 -4.841149 11.832379 # buck6d->(o2_c1cu1@co2)|CuPW + 189 1 6 0.62000 5.373163 -5.372900 11.390944 # buck6d->(c3_c1o2@co2)|CuPW + 190 1 5 -0.65000 4.840989 -6.439912 11.832746 # buck6d->(o2_c1cu1@co2)|CuPW + 191 1 4 1.06000 13.220340 5.721208 -7.498793 # buck6d->(cu5_cu1o4@cu2)|CuPW + 192 1 4 1.06000 -13.220340 7.499268 -5.721521 # buck6d->(cu5_cu1o4@cu2)|CuPW + 193 1 5 -0.65000 -11.832779 8.379301 -6.780392 # buck6d->(o2_c1cu1@co2)|CuPW + 194 1 6 0.62000 -11.390960 7.847121 -7.847394 # buck6d->(c3_c1o2@co2)|CuPW + 195 1 5 -0.65000 -11.832399 6.779562 -8.379065 # buck6d->(o2_c1cu1@co2)|CuPW + 196 1 5 -0.65000 11.832877 8.379317 -6.780505 # buck6d->(o2_c1cu1@co2)|CuPW + 197 1 6 0.62000 11.390986 7.847146 -7.847504 # buck6d->(c3_c1o2@co2)|CuPW + 198 1 5 -0.65000 11.832409 6.779601 -8.379192 # buck6d->(o2_c1cu1@co2)|CuPW + 199 1 5 -0.65000 -11.832370 6.440538 -4.841524 # buck6d->(o2_c1cu1@co2)|CuPW + 200 1 6 0.62000 -11.390986 5.373029 -5.373112 # buck6d->(c3_c1o2@co2)|CuPW + 201 1 5 -0.65000 -11.832919 4.840757 -6.440147 # buck6d->(o2_c1cu1@co2)|CuPW + 202 1 5 -0.65000 11.832417 6.441155 -4.840907 # buck6d->(o2_c1cu1@co2)|CuPW + 203 1 6 0.62000 11.390962 5.373697 -5.372577 # buck6d->(c3_c1o2@co2)|CuPW + 204 1 5 -0.65000 11.832768 4.841515 -6.439680 # buck6d->(o2_c1cu1@co2)|CuPW + 205 1 1 0.15000 10.227460 8.511311 -8.511565 # buck6d->(c3_c2h1@ph)|benzene + 206 1 2 -0.12000 9.663493 9.663225 -7.945786 # buck6d->(c3_c2h1@ph)|benzene + 207 1 1 0.15000 8.511666 10.227623 -8.511244 # buck6d->(c3_c2h1@ph)|benzene + 208 1 2 -0.12000 7.945801 9.663629 -9.663104 # buck6d->(c3_c2h1@ph)|benzene + 209 1 1 0.15000 8.511115 8.511679 -10.227423 # buck6d->(c3_c2h1@ph)|benzene + 210 1 2 -0.12000 9.663095 7.945977 -9.663492 # buck6d->(c3_c2h1@ph)|benzene + 211 1 3 0.12000 10.110332 10.109755 -7.049822 # buck6d->(h1_c1@ph)|benzene + 212 1 3 0.12000 7.049903 10.110573 -10.109653 # buck6d->(h1_c1@ph)|benzene + 213 1 3 0.12000 10.109766 7.050179 -10.110507 # buck6d->(h1_c1@ph)|benzene + 214 1 4 1.06000 7.498802 -0.000109 -7.499331 # buck6d->(cu5_cu1o4@cu2)|CuPW + 215 1 4 1.06000 5.721290 -0.000080 -5.721511 # buck6d->(cu5_cu1o4@cu2)|CuPW + 216 1 5 -0.65000 6.779695 -1.387998 -4.841239 # buck6d->(o2_c1cu1@co2)|CuPW + 217 1 6 0.62000 7.846913 -1.829736 -5.373269 # buck6d->(c3_c1o2@co2)|CuPW + 218 1 5 -0.65000 8.378637 -1.388230 -6.440685 # buck6d->(o2_c1cu1@co2)|CuPW + 219 1 5 -0.65000 6.780240 1.387762 -4.841626 # buck6d->(o2_c1cu1@co2)|CuPW + 220 1 6 0.62000 7.847478 1.829541 -5.373610 # buck6d->(c3_c1o2@co2)|CuPW + 221 1 5 -0.65000 8.379241 1.387975 -6.440983 # buck6d->(o2_c1cu1@co2)|CuPW + 222 1 5 -0.65000 4.841159 -1.387774 -6.780242 # buck6d->(o2_c1cu1@co2)|CuPW + 223 1 6 0.62000 5.373009 -1.829308 -7.847604 # buck6d->(c3_c1o2@co2)|CuPW + 224 1 5 -0.65000 6.440140 -1.387579 -8.379712 # buck6d->(o2_c1cu1@co2)|CuPW + 225 1 5 -0.65000 4.840791 1.387572 -6.779979 # buck6d->(o2_c1cu1@co2)|CuPW + 226 1 6 0.62000 5.372677 1.829102 -7.847333 # buck6d->(c3_c1o2@co2)|CuPW + 227 1 5 -0.65000 6.439804 1.387330 -8.379403 # buck6d->(o2_c1cu1@co2)|CuPW + 228 1 1 0.15000 10.227566 -4.709048 4.708958 # buck6d->(c3_c2h1@ph)|benzene + 229 1 2 -0.12000 9.663406 -3.557113 5.274545 # buck6d->(c3_c2h1@ph)|benzene + 230 1 1 0.15000 8.511418 -2.992944 4.709068 # buck6d->(c3_c2h1@ph)|benzene + 231 1 2 -0.12000 7.945965 -3.557087 3.557099 # buck6d->(c3_c2h1@ph)|benzene + 232 1 1 0.15000 8.511576 -4.708996 2.992933 # buck6d->(c3_c2h1@ph)|benzene + 233 1 2 -0.12000 9.663454 -5.274625 3.557061 # buck6d->(c3_c2h1@ph)|benzene + 234 1 3 0.12000 10.110260 -3.110333 6.170363 # buck6d->(h1_c1@ph)|benzene + 235 1 3 0.12000 7.050152 -3.110280 3.110247 # buck6d->(h1_c1@ph)|benzene + 236 1 3 0.12000 10.110221 -6.170504 3.110276 # buck6d->(h1_c1@ph)|benzene + 237 1 4 1.06000 7.499068 -13.220525 5.721472 # buck6d->(cu5_cu1o4@cu2)|CuPW + 238 1 4 1.06000 5.721639 13.220300 7.499368 # buck6d->(cu5_cu1o4@cu2)|CuPW + 239 1 5 -0.65000 6.780240 11.832821 8.379797 # buck6d->(o2_c1cu1@co2)|CuPW + 240 1 6 0.62000 7.847294 11.391067 7.847652 # buck6d->(c3_c1o2@co2)|CuPW + 241 1 5 -0.65000 8.379096 11.832548 6.780199 # buck6d->(o2_c1cu1@co2)|CuPW + 242 1 5 -0.65000 6.780742 -11.833071 8.379438 # buck6d->(o2_c1cu1@co2)|CuPW + 243 1 6 0.62000 7.847802 -11.391294 7.847352 # buck6d->(c3_c1o2@co2)|CuPW + 244 1 5 -0.65000 8.379662 -11.832856 6.779934 # buck6d->(o2_c1cu1@co2)|CuPW + 245 1 5 -0.65000 4.841679 11.832140 6.440746 # buck6d->(o2_c1cu1@co2)|CuPW + 246 1 6 0.62000 5.373318 11.390629 5.373325 # buck6d->(c3_c1o2@co2)|CuPW + 247 1 5 -0.65000 6.440532 11.832394 4.841224 # buck6d->(o2_c1cu1@co2)|CuPW + 248 1 5 -0.65000 4.841360 -11.832387 6.440958 # buck6d->(o2_c1cu1@co2)|CuPW + 249 1 6 0.62000 5.373028 -11.390862 5.373563 # buck6d->(c3_c1o2@co2)|CuPW + 250 1 5 -0.65000 6.440253 -11.832658 4.841490 # buck6d->(o2_c1cu1@co2)|CuPW + 251 1 1 0.15000 -2.992926 8.511771 4.709197 # buck6d->(c3_c2h1@ph)|benzene + 252 1 2 -0.12000 -3.556843 7.945883 3.557300 # buck6d->(c3_c2h1@ph)|benzene + 253 1 1 0.15000 -4.708766 8.511148 2.992869 # buck6d->(c3_c2h1@ph)|benzene + 254 1 2 -0.12000 -5.274594 9.663071 3.556765 # buck6d->(c3_c2h1@ph)|benzene + 255 1 1 0.15000 -4.709267 10.227500 4.708672 # buck6d->(c3_c2h1@ph)|benzene + 256 1 2 -0.12000 -3.557372 9.663629 5.274532 # buck6d->(c3_c2h1@ph)|benzene + 257 1 3 0.12000 -3.109849 7.049988 3.110802 # buck6d->(h1_c1@ph)|benzene + 258 1 3 0.12000 -6.170479 10.109610 3.109791 # buck6d->(h1_c1@ph)|benzene + 259 1 3 0.12000 -3.110888 10.110587 6.170464 # buck6d->(h1_c1@ph)|benzene + 260 1 4 1.06000 -7.498966 0.000065 7.499083 # buck6d->(cu5_cu1o4@cu2)|CuPW + 261 1 4 1.06000 -5.721540 0.000055 5.721171 # buck6d->(cu5_cu1o4@cu2)|CuPW + 262 1 5 -0.65000 -6.780596 -1.387504 4.841296 # buck6d->(o2_c1cu1@co2)|CuPW + 263 1 6 0.62000 -7.847683 -1.829257 5.373354 # buck6d->(c3_c1o2@co2)|CuPW + 264 1 5 -0.65000 -8.379528 -1.387726 6.440789 # buck6d->(o2_c1cu1@co2)|CuPW + 265 1 5 -0.65000 -6.780057 1.387605 4.840649 # buck6d->(o2_c1cu1@co2)|CuPW + 266 1 6 0.62000 -7.847115 1.829369 5.372787 # buck6d->(c3_c1o2@co2)|CuPW + 267 1 5 -0.65000 -8.378881 1.387864 6.440254 # buck6d->(o2_c1cu1@co2)|CuPW + 268 1 5 -0.65000 -4.841088 -1.387887 6.779536 # buck6d->(o2_c1cu1@co2)|CuPW + 269 1 6 0.62000 -5.372790 -1.829430 7.846886 # buck6d->(c3_c1o2@co2)|CuPW + 270 1 5 -0.65000 -6.440014 -1.387659 8.379000 # buck6d->(o2_c1cu1@co2)|CuPW + 271 1 5 -0.65000 -4.841684 1.388065 6.779901 # buck6d->(o2_c1cu1@co2)|CuPW + 272 1 6 0.62000 -5.373317 1.829558 7.847292 # buck6d->(c3_c1o2@co2)|CuPW + 273 1 5 -0.65000 -6.440519 1.387801 8.379470 # buck6d->(o2_c1cu1@co2)|CuPW + 274 1 1 0.15000 -4.709142 -2.992974 -8.511608 # buck6d->(c3_c2h1@ph)|benzene + 275 1 2 -0.12000 -3.557176 -3.556874 -7.945827 # buck6d->(c3_c2h1@ph)|benzene + 276 1 1 0.15000 -2.992848 -4.708824 -8.511121 # buck6d->(c3_c2h1@ph)|benzene + 277 1 2 -0.12000 -3.556757 -5.274582 -9.663088 # buck6d->(c3_c2h1@ph)|benzene + 278 1 1 0.15000 -4.708656 -4.709208 -10.227517 # buck6d->(c3_c2h1@ph)|benzene + 279 1 2 -0.12000 -5.274438 -3.557307 -9.663551 # buck6d->(c3_c2h1@ph)|benzene + 280 1 3 0.12000 -3.110505 -3.109812 -7.050050 # buck6d->(h1_c1@ph)|benzene + 281 1 3 0.12000 -3.109781 -6.170435 -10.109684 # buck6d->(h1_c1@ph)|benzene + 282 1 3 0.12000 -6.170273 -3.110669 -10.110545 # buck6d->(h1_c1@ph)|benzene + 283 1 4 1.06000 -5.721424 -13.220256 -7.499080 # buck6d->(cu5_cu1o4@cu2)|CuPW + 284 1 4 1.06000 -7.498863 13.220549 -5.721174 # buck6d->(cu5_cu1o4@cu2)|CuPW + 285 1 5 -0.65000 -6.439959 11.833056 -4.840957 # buck6d->(o2_c1cu1@co2)|CuPW + 286 1 6 0.62000 -5.372908 11.391258 -5.373051 # buck6d->(c3_c1o2@co2)|CuPW + 287 1 5 -0.65000 -4.841086 11.832798 -6.440498 # buck6d->(o2_c1cu1@co2)|CuPW + 288 1 5 -0.65000 -6.440255 -11.832657 -4.840937 # buck6d->(o2_c1cu1@co2)|CuPW + 289 1 6 0.62000 -5.373196 -11.390940 -5.373036 # buck6d->(c3_c1o2@co2)|CuPW + 290 1 5 -0.65000 -4.841379 -11.832425 -6.440510 # buck6d->(o2_c1cu1@co2)|CuPW + 291 1 5 -0.65000 -8.379137 11.832590 -6.779659 # buck6d->(o2_c1cu1@co2)|CuPW + 292 1 6 0.62000 -7.847460 11.391067 -7.847019 # buck6d->(c3_c1o2@co2)|CuPW + 293 1 5 -0.65000 -6.780252 11.832858 -8.379163 # buck6d->(o2_c1cu1@co2)|CuPW + 294 1 5 -0.65000 -8.378797 -11.832267 -6.779822 # buck6d->(o2_c1cu1@co2)|CuPW + 295 1 6 0.62000 -7.847134 -11.390772 -7.847196 # buck6d->(c3_c1o2@co2)|CuPW + 296 1 5 -0.65000 -6.779924 -11.832507 -8.379363 # buck6d->(o2_c1cu1@co2)|CuPW + 297 1 4 1.06000 -0.000010 7.499438 -7.498626 # buck6d->(cu5_cu1o4@cu2)|CuPW + 298 1 4 1.06000 0.000010 5.721381 -5.721351 # buck6d->(cu5_cu1o4@cu2)|CuPW + 299 1 5 -0.65000 -1.387801 4.841250 -6.779912 # buck6d->(o2_c1cu1@co2)|CuPW + 300 1 6 0.62000 -1.829646 5.373411 -7.846952 # buck6d->(c3_c1o2@co2)|CuPW + 301 1 5 -0.65000 -1.388259 6.441006 -8.378542 # buck6d->(o2_c1cu1@co2)|CuPW + 302 1 5 -0.65000 1.387788 4.841580 -6.780471 # buck6d->(o2_c1cu1@co2)|CuPW + 303 1 6 0.62000 1.829665 5.373674 -7.847533 # buck6d->(c3_c1o2@co2)|CuPW + 304 1 5 -0.65000 1.388188 6.441224 -8.379182 # buck6d->(o2_c1cu1@co2)|CuPW + 305 1 5 -0.65000 -1.387766 6.780039 -4.841004 # buck6d->(o2_c1cu1@co2)|CuPW + 306 1 6 0.62000 -1.829202 7.847504 -5.372670 # buck6d->(c3_c1o2@co2)|CuPW + 307 1 5 -0.65000 -1.387295 8.379799 -6.439675 # buck6d->(o2_c1cu1@co2)|CuPW + 308 1 5 -0.65000 1.387775 6.779674 -4.840895 # buck6d->(o2_c1cu1@co2)|CuPW + 309 1 6 0.62000 1.829182 7.847134 -5.372619 # buck6d->(c3_c1o2@co2)|CuPW + 310 1 5 -0.65000 1.387369 8.379378 -6.439651 # buck6d->(o2_c1cu1@co2)|CuPW + 311 1 4 1.06000 -13.220410 -7.498949 -5.721227 # buck6d->(cu5_cu1o4@cu2)|CuPW + 312 1 4 1.06000 13.220309 -5.721668 -7.499283 # buck6d->(cu5_cu1o4@cu2)|CuPW + 313 1 5 -0.65000 -11.833003 -6.780528 -8.379427 # buck6d->(o2_c1cu1@co2)|CuPW + 314 1 6 0.62000 -11.391125 -7.847567 -7.847181 # buck6d->(c3_c1o2@co2)|CuPW + 315 1 5 -0.65000 -11.832518 -8.379221 -6.779694 # buck6d->(o2_c1cu1@co2)|CuPW + 316 1 5 -0.65000 11.832909 -6.780553 -8.379442 # buck6d->(o2_c1cu1@co2)|CuPW + 317 1 6 0.62000 11.391063 -7.847628 -7.847167 # buck6d->(c3_c1o2@co2)|CuPW + 318 1 5 -0.65000 11.832501 -8.379270 -6.779728 # buck6d->(o2_c1cu1@co2)|CuPW + 319 1 5 -0.65000 -11.832449 -4.841200 -6.440983 # buck6d->(o2_c1cu1@co2)|CuPW + 320 1 6 0.62000 -11.390961 -5.372861 -5.373458 # buck6d->(c3_c1o2@co2)|CuPW + 321 1 5 -0.65000 -11.832801 -6.439904 -4.841301 # buck6d->(o2_c1cu1@co2)|CuPW + 322 1 5 -0.65000 11.832196 -4.841640 -6.440822 # buck6d->(o2_c1cu1@co2)|CuPW + 323 1 6 0.62000 11.390813 -5.373270 -5.373232 # buck6d->(c3_c1o2@co2)|CuPW + 324 1 5 -0.65000 11.832670 -6.440280 -4.841060 # buck6d->(o2_c1cu1@co2)|CuPW + 325 1 4 1.06000 0.000030 -7.499270 7.498800 # buck6d->(cu5_cu1o4@cu2)|CuPW + 326 1 4 1.06000 -0.000028 -5.721208 5.721520 # buck6d->(cu5_cu1o4@cu2)|CuPW + 327 1 5 -0.65000 -1.387619 -4.841330 6.780412 # buck6d->(o2_c1cu1@co2)|CuPW + 328 1 6 0.62000 -1.829436 -5.373528 7.847480 # buck6d->(c3_c1o2@co2)|CuPW + 329 1 5 -0.65000 -1.388035 -6.441034 8.379128 # buck6d->(o2_c1cu1@co2)|CuPW + 330 1 5 -0.65000 1.387492 -4.840985 6.780379 # buck6d->(o2_c1cu1@co2)|CuPW + 331 1 6 0.62000 1.829389 -5.373244 7.847456 # buck6d->(c3_c1o2@co2)|CuPW + 332 1 5 -0.65000 1.387963 -6.440704 8.379062 # buck6d->(o2_c1cu1@co2)|CuPW + 333 1 5 -0.65000 -1.387919 -6.779725 4.841184 # buck6d->(o2_c1cu1@co2)|CuPW + 334 1 6 0.62000 -1.829339 -7.847253 5.372857 # buck6d->(c3_c1o2@co2)|CuPW + 335 1 5 -0.65000 -1.387437 -8.379461 6.439857 # buck6d->(o2_c1cu1@co2)|CuPW + 336 1 5 -0.65000 1.387970 -6.779478 4.841197 # buck6d->(o2_c1cu1@co2)|CuPW + 337 1 6 0.62000 1.829392 -7.847032 5.372900 # buck6d->(c3_c1o2@co2)|CuPW + 338 1 5 -0.65000 1.387598 -8.379192 6.439910 # buck6d->(o2_c1cu1@co2)|CuPW + 339 1 4 1.06000 13.220449 5.721503 7.499118 # buck6d->(cu5_cu1o4@cu2)|CuPW + 340 1 4 1.06000 -13.220348 7.498781 5.721059 # buck6d->(cu5_cu1o4@cu2)|CuPW + 341 1 5 -0.65000 -11.832864 6.439763 4.841039 # buck6d->(o2_c1cu1@co2)|CuPW + 342 1 6 0.62000 -11.391025 5.372737 5.373238 # buck6d->(c3_c1o2@co2)|CuPW + 343 1 5 -0.65000 -11.832477 4.841034 6.440735 # buck6d->(o2_c1cu1@co2)|CuPW + 344 1 5 -0.65000 11.833025 6.439854 4.840996 # buck6d->(o2_c1cu1@co2)|CuPW + 345 1 6 0.62000 11.391159 5.372844 5.373227 # buck6d->(c3_c1o2@co2)|CuPW + 346 1 5 -0.65000 11.832558 4.841161 6.440735 # buck6d->(o2_c1cu1@co2)|CuPW + 347 1 5 -0.65000 -11.832247 8.379174 6.779233 # buck6d->(o2_c1cu1@co2)|CuPW + 348 1 6 0.62000 -11.390851 7.847509 7.846762 # buck6d->(c3_c1o2@co2)|CuPW + 349 1 5 -0.65000 -11.832690 6.780445 8.378912 # buck6d->(o2_c1cu1@co2)|CuPW + 350 1 5 -0.65000 11.832371 8.379020 6.779574 # buck6d->(o2_c1cu1@co2)|CuPW + 351 1 6 0.62000 11.390927 7.847385 7.847114 # buck6d->(c3_c1o2@co2)|CuPW + 352 1 5 -0.65000 11.832813 6.780349 8.379283 # buck6d->(o2_c1cu1@co2)|CuPW + 353 1 1 0.15000 -10.227492 8.511619 8.511151 # buck6d->(c3_c2h1@ph)|benzene + 354 1 2 -0.12000 -9.663604 7.945829 9.663108 # buck6d->(c3_c2h1@ph)|benzene + 355 1 1 0.15000 -8.511709 8.511159 10.227540 # buck6d->(c3_c2h1@ph)|benzene + 356 1 2 -0.12000 -7.945900 9.663082 9.663594 # buck6d->(c3_c2h1@ph)|benzene + 357 1 1 0.15000 -8.511196 10.227457 8.511650 # buck6d->(c3_c2h1@ph)|benzene + 358 1 2 -0.12000 -9.663148 9.663574 7.945871 # buck6d->(c3_c2h1@ph)|benzene + 359 1 3 0.12000 -10.110612 7.049979 10.109690 # buck6d->(h1_c1@ph)|benzene + 360 1 3 0.12000 -7.050060 10.109680 10.110600 # buck6d->(h1_c1@ph)|benzene + 361 1 3 0.12000 -10.109816 10.110647 7.050096 # buck6d->(h1_c1@ph)|benzene + 362 1 1 0.15000 -10.227474 -4.708764 -4.709211 # buck6d->(c3_c2h1@ph)|benzene + 363 1 2 -0.12000 -9.663153 -3.556847 -5.274570 # buck6d->(c3_c2h1@ph)|benzene + 364 1 1 0.15000 -8.511250 -2.992887 -4.708810 # buck6d->(c3_c2h1@ph)|benzene + 365 1 2 -0.12000 -7.945794 -3.557149 -3.556888 # buck6d->(c3_c2h1@ph)|benzene + 366 1 1 0.15000 -8.511532 -4.709040 -2.992888 # buck6d->(c3_c2h1@ph)|benzene + 367 1 2 -0.12000 -9.663448 -5.274443 -3.557247 # buck6d->(c3_c2h1@ph)|benzene + 368 1 3 0.12000 -10.109784 -3.109891 -6.170431 # buck6d->(h1_c1@ph)|benzene + 369 1 3 0.12000 -7.049932 -3.110483 -3.109989 # buck6d->(h1_c1@ph)|benzene + 370 1 3 0.12000 -10.110364 -6.170308 -3.110621 # buck6d->(h1_c1@ph)|benzene + 371 1 1 0.15000 2.992750 8.511225 -4.708744 # buck6d->(c3_c2h1@ph)|benzene + 372 1 2 -0.12000 3.556734 9.663083 -5.274610 # buck6d->(c3_c2h1@ph)|benzene + 373 1 1 0.15000 4.708687 10.227423 -4.709301 # buck6d->(c3_c2h1@ph)|benzene + 374 1 2 -0.12000 5.274315 9.663417 -3.557309 # buck6d->(c3_c2h1@ph)|benzene + 375 1 1 0.15000 4.708996 8.511436 -2.992969 # buck6d->(c3_c2h1@ph)|benzene + 376 1 2 -0.12000 3.557062 7.945717 -3.556901 # buck6d->(c3_c2h1@ph)|benzene + 377 1 3 0.12000 3.109773 10.109633 -6.170499 # buck6d->(h1_c1@ph)|benzene + 378 1 3 0.12000 6.170080 10.110434 -3.110583 # buck6d->(h1_c1@ph)|benzene + 379 1 3 0.12000 3.110427 7.049830 -3.110006 # buck6d->(h1_c1@ph)|benzene + 380 1 1 0.15000 4.708882 -2.992819 8.511422 # buck6d->(c3_c2h1@ph)|benzene + 381 1 2 -0.12000 5.274592 -3.556944 9.663275 # buck6d->(c3_c2h1@ph)|benzene + 382 1 1 0.15000 4.709074 -4.708832 10.227451 # buck6d->(c3_c2h1@ph)|benzene + 383 1 2 -0.12000 3.557154 -5.274516 9.663398 # buck6d->(c3_c2h1@ph)|benzene + 384 1 1 0.15000 2.992933 -4.709046 8.511459 # buck6d->(c3_c2h1@ph)|benzene + 385 1 2 -0.12000 3.557040 -3.557138 7.945853 # buck6d->(c3_c2h1@ph)|benzene + 386 1 3 0.12000 6.170521 -3.110156 10.109929 # buck6d->(h1_c1@ph)|benzene + 387 1 3 0.12000 3.110442 -6.170369 10.110252 # buck6d->(h1_c1@ph)|benzene + 388 1 3 0.12000 3.110320 -3.110521 7.049872 # buck6d->(h1_c1@ph)|benzene + 389 1 4 1.06000 -5.721514 5.721203 -0.000136 # buck6d->(cu5_cu1o4@cu2)|CuPW + 390 1 4 1.06000 -7.498914 7.499138 -0.000087 # buck6d->(cu5_cu1o4@cu2)|CuPW + 391 1 5 -0.65000 -6.439861 8.378982 1.387531 # buck6d->(o2_c1cu1@co2)|CuPW + 392 1 6 0.62000 -5.372746 7.846892 1.829340 # buck6d->(c3_c1o2@co2)|CuPW + 393 1 5 -0.65000 -4.840981 6.779463 1.387834 # buck6d->(o2_c1cu1@co2)|CuPW + 394 1 5 -0.65000 -6.440386 8.379527 -1.387728 # buck6d->(o2_c1cu1@co2)|CuPW + 395 1 6 0.62000 -5.373303 7.847372 -1.829536 # buck6d->(c3_c1o2@co2)|CuPW + 396 1 5 -0.65000 -4.841590 6.779905 -1.388084 # buck6d->(o2_c1cu1@co2)|CuPW + 397 1 5 -0.65000 -8.379308 6.440683 1.387776 # buck6d->(o2_c1cu1@co2)|CuPW + 398 1 6 0.62000 -7.847549 5.373250 1.829282 # buck6d->(c3_c1o2@co2)|CuPW + 399 1 5 -0.65000 -6.780459 4.841131 1.387452 # buck6d->(o2_c1cu1@co2)|CuPW + 400 1 5 -0.65000 -8.379017 6.440635 -1.388074 # buck6d->(o2_c1cu1@co2)|CuPW + 401 1 6 0.62000 -7.847280 5.373165 -1.829540 # buck6d->(c3_c1o2@co2)|CuPW + 402 1 5 -0.65000 -6.780193 4.841036 -1.387769 # buck6d->(o2_c1cu1@co2)|CuPW + 403 1 4 1.06000 7.499192 5.721480 13.220423 # buck6d->(cu5_cu1o4@cu2)|CuPW + 404 1 4 1.06000 5.721037 7.498670 -13.220306 # buck6d->(cu5_cu1o4@cu2)|CuPW + 405 1 5 -0.65000 4.840494 6.440026 11.833091 # buck6d->(o2_c1cu1@co2)|CuPW + 406 1 6 0.62000 5.372850 5.373077 11.391171 # buck6d->(c3_c1o2@co2)|CuPW + 407 1 5 -0.65000 6.440405 4.841512 11.832556 # buck6d->(o2_c1cu1@co2)|CuPW + 408 1 5 -0.65000 4.841373 6.439463 -11.832893 # buck6d->(o2_c1cu1@co2)|CuPW + 409 1 6 0.62000 5.373628 5.372448 -11.391076 # buck6d->(c3_c1o2@co2)|CuPW + 410 1 5 -0.65000 6.441132 4.840775 -11.832494 # buck6d->(o2_c1cu1@co2)|CuPW + 411 1 5 -0.65000 6.779525 8.378728 11.832372 # buck6d->(o2_c1cu1@co2)|CuPW + 412 1 6 0.62000 7.847104 7.847192 11.390964 # buck6d->(c3_c1o2@co2)|CuPW + 413 1 5 -0.65000 8.379390 6.780194 11.832833 # buck6d->(o2_c1cu1@co2)|CuPW + 414 1 5 -0.65000 6.779236 8.379127 -11.832228 # buck6d->(o2_c1cu1@co2)|CuPW + 415 1 6 0.62000 7.846796 7.847532 -11.390822 # buck6d->(c3_c1o2@co2)|CuPW + 416 1 5 -0.65000 8.379012 6.780505 -11.832691 # buck6d->(o2_c1cu1@co2)|CuPW + 417 1 4 1.06000 5.721629 -5.721062 0.000180 # buck6d->(cu5_cu1o4@cu2)|CuPW + 418 1 4 1.06000 7.498938 -7.499088 0.000113 # buck6d->(cu5_cu1o4@cu2)|CuPW + 419 1 5 -0.65000 6.440437 -8.379354 1.387863 # buck6d->(o2_c1cu1@co2)|CuPW + 420 1 6 0.62000 5.373345 -7.847165 1.829657 # buck6d->(c3_c1o2@co2)|CuPW + 421 1 5 -0.65000 4.841735 -6.779644 1.388239 # buck6d->(o2_c1cu1@co2)|CuPW + 422 1 5 -0.65000 6.439901 -8.379075 -1.387532 # buck6d->(o2_c1cu1@co2)|CuPW + 423 1 6 0.62000 5.372808 -7.846935 -1.829371 # buck6d->(c3_c1o2@co2)|CuPW + 424 1 5 -0.65000 4.841162 -6.779443 -1.387859 # buck6d->(o2_c1cu1@co2)|CuPW + 425 1 5 -0.65000 8.379182 -6.440576 1.387981 # buck6d->(o2_c1cu1@co2)|CuPW + 426 1 6 0.62000 7.847505 -5.373107 1.829449 # buck6d->(c3_c1o2@co2)|CuPW + 427 1 5 -0.65000 6.780434 -4.840886 1.387680 # buck6d->(o2_c1cu1@co2)|CuPW + 428 1 5 -0.65000 8.379239 -6.440518 -1.387662 # buck6d->(o2_c1cu1@co2)|CuPW + 429 1 6 0.62000 7.847566 -5.373053 -1.829119 # buck6d->(c3_c1o2@co2)|CuPW + 430 1 5 -0.65000 6.780517 -4.840822 -1.387267 # buck6d->(o2_c1cu1@co2)|CuPW + 431 1 4 1.06000 -5.721481 -7.499133 -13.220518 # buck6d->(cu5_cu1o4@cu2)|CuPW + 432 1 4 1.06000 -7.498886 -5.721212 13.220327 # buck6d->(cu5_cu1o4@cu2)|CuPW + 433 1 5 -0.65000 -6.439843 -4.841307 -11.832829 # buck6d->(o2_c1cu1@co2)|CuPW + 434 1 6 0.62000 -5.372675 -5.373411 -11.391061 # buck6d->(c3_c1o2@co2)|CuPW + 435 1 5 -0.65000 -4.840940 -6.440799 -11.832612 # buck6d->(o2_c1cu1@co2)|CuPW + 436 1 5 -0.65000 -6.440426 -4.840729 11.832648 # buck6d->(o2_c1cu1@co2)|CuPW + 437 1 6 0.62000 -5.373254 -5.372925 11.390891 # buck6d->(c3_c1o2@co2)|CuPW + 438 1 5 -0.65000 -4.841595 -6.440313 11.832402 # buck6d->(o2_c1cu1@co2)|CuPW + 439 1 5 -0.65000 -8.379253 -6.779733 -11.832607 # buck6d->(o2_c1cu1@co2)|CuPW + 440 1 6 0.62000 -7.847514 -7.847150 -11.391064 # buck6d->(c3_c1o2@co2)|CuPW + 441 1 5 -0.65000 -6.780381 -8.379252 -11.832864 # buck6d->(o2_c1cu1@co2)|CuPW + 442 1 5 -0.65000 -8.378933 -6.779810 11.832354 # buck6d->(o2_c1cu1@co2)|CuPW + 443 1 6 0.62000 -7.847208 -7.847261 11.390834 # buck6d->(c3_c1o2@co2)|CuPW + 444 1 5 -0.65000 -6.780081 -8.379371 11.832560 # buck6d->(o2_c1cu1@co2)|CuPW + 445 1 1 0.15000 -10.227503 8.511331 -8.511515 # buck6d->(c3_c2h1@ph)|benzene + 446 1 2 -0.12000 -9.663471 9.663281 -7.945823 # buck6d->(c3_c2h1@ph)|benzene + 447 1 1 0.15000 -8.511527 10.227561 -8.511273 # buck6d->(c3_c2h1@ph)|benzene + 448 1 2 -0.12000 -7.945893 9.663485 -9.663176 # buck6d->(c3_c2h1@ph)|benzene + 449 1 1 0.15000 -8.511335 8.511544 -10.227437 # buck6d->(c3_c2h1@ph)|benzene + 450 1 2 -0.12000 -9.663267 7.945873 -9.663410 # buck6d->(c3_c2h1@ph)|benzene + 451 1 3 0.12000 -10.110353 10.109983 -7.049983 # buck6d->(h1_c1@ph)|benzene + 452 1 3 0.12000 -7.050025 10.110354 -10.109875 # buck6d->(h1_c1@ph)|benzene + 453 1 3 0.12000 -10.109984 7.050043 -10.110331 # buck6d->(h1_c1@ph)|benzene + 454 1 1 0.15000 -8.511137 -4.708656 2.992972 # buck6d->(c3_c2h1@ph)|benzene + 455 1 2 -0.12000 -9.663076 -5.274450 3.556858 # buck6d->(c3_c2h1@ph)|benzene + 456 1 1 0.15000 -10.227483 -4.709149 4.708774 # buck6d->(c3_c2h1@ph)|benzene + 457 1 2 -0.12000 -9.663548 -3.557234 5.274594 # buck6d->(c3_c2h1@ph)|benzene + 458 1 1 0.15000 -8.511671 -2.992819 4.709247 # buck6d->(c3_c2h1@ph)|benzene + 459 1 2 -0.12000 -7.945812 -3.556742 3.557346 # buck6d->(c3_c2h1@ph)|benzene + 460 1 3 0.12000 -10.109672 -6.170289 3.109845 # buck6d->(h1_c1@ph)|benzene + 461 1 3 0.12000 -10.110479 -3.110700 6.170510 # buck6d->(h1_c1@ph)|benzene + 462 1 3 0.12000 -7.049927 -3.109766 3.110806 # buck6d->(h1_c1@ph)|benzene + 463 1 1 0.15000 4.708798 8.511155 2.992854 # buck6d->(c3_c2h1@ph)|benzene + 464 1 2 -0.12000 3.556867 7.945676 3.557062 # buck6d->(c3_c2h1@ph)|benzene + 465 1 1 0.15000 2.992773 8.511412 4.708931 # buck6d->(c3_c2h1@ph)|benzene + 466 1 2 -0.12000 3.556995 9.663287 5.274489 # buck6d->(c3_c2h1@ph)|benzene + 467 1 1 0.15000 4.708997 10.227321 4.708944 # buck6d->(c3_c2h1@ph)|benzene + 468 1 2 -0.12000 5.274382 9.663112 3.556953 # buck6d->(c3_c2h1@ph)|benzene + 469 1 3 0.12000 3.110053 7.049770 3.110391 # buck6d->(h1_c1@ph)|benzene + 470 1 3 0.12000 3.110176 10.110166 6.170281 # buck6d->(h1_c1@ph)|benzene + 471 1 3 0.12000 6.170147 10.109901 3.109987 # buck6d->(h1_c1@ph)|benzene + 472 1 1 0.15000 4.709029 -2.992893 -8.511585 # buck6d->(c3_c2h1@ph)|benzene + 473 1 2 -0.12000 5.274703 -3.557035 -9.663444 # buck6d->(c3_c2h1@ph)|benzene + 474 1 1 0.15000 4.709105 -4.708875 -10.227633 # buck6d->(c3_c2h1@ph)|benzene + 475 1 2 -0.12000 3.557209 -5.274508 -9.663436 # buck6d->(c3_c2h1@ph)|benzene + 476 1 1 0.15000 2.993037 -4.709024 -8.511464 # buck6d->(c3_c2h1@ph)|benzene + 477 1 2 -0.12000 3.557149 -3.557068 -7.945966 # buck6d->(c3_c2h1@ph)|benzene + 478 1 3 0.12000 6.170693 -3.110358 -10.110101 # buck6d->(h1_c1@ph)|benzene + 479 1 3 0.12000 3.110500 -6.170392 -10.110228 # buck6d->(h1_c1@ph)|benzene + 480 1 3 0.12000 3.110370 -3.110237 -7.050128 # buck6d->(h1_c1@ph)|benzene + 481 1 1 0.15000 8.511679 -10.227580 8.511305 # buck6d->(c3_c2h1@ph)|benzene + 482 1 2 -0.12000 9.663502 -9.663155 7.945863 # buck6d->(c3_c2h1@ph)|benzene + 483 1 1 0.15000 10.227484 -8.511244 8.511629 # buck6d->(c3_c2h1@ph)|benzene + 484 1 2 -0.12000 9.663120 -7.945893 9.663552 # buck6d->(c3_c2h1@ph)|benzene + 485 1 1 0.15000 8.511133 -8.511584 10.227426 # buck6d->(c3_c2h1@ph)|benzene + 486 1 2 -0.12000 7.945810 -9.663557 9.663154 # buck6d->(c3_c2h1@ph)|benzene + 487 1 3 0.12000 10.110339 -10.109672 7.049889 # buck6d->(h1_c1@ph)|benzene + 488 1 3 0.12000 10.109816 -7.050112 10.110583 # buck6d->(h1_c1@ph)|benzene + 489 1 3 0.12000 7.049929 -10.110490 10.109737 # buck6d->(h1_c1@ph)|benzene + 490 1 1 0.15000 -4.709023 -8.511450 -2.992905 # buck6d->(c3_c2h1@ph)|benzene + 491 1 2 -0.12000 -5.274614 -9.663359 -3.557037 # buck6d->(c3_c2h1@ph)|benzene + 492 1 1 0.15000 -4.709029 -10.227503 -4.708971 # buck6d->(c3_c2h1@ph)|benzene + 493 1 2 -0.12000 -3.557127 -9.663456 -5.274583 # buck6d->(c3_c2h1@ph)|benzene + 494 1 1 0.15000 -2.992894 -8.511596 -4.709006 # buck6d->(c3_c2h1@ph)|benzene + 495 1 2 -0.12000 -3.557102 -7.945954 -3.557130 # buck6d->(c3_c2h1@ph)|benzene + 496 1 3 0.12000 -6.170479 -10.110118 -3.110248 # buck6d->(h1_c1@ph)|benzene + 497 1 3 0.12000 -3.110423 -10.110257 -6.170486 # buck6d->(h1_c1@ph)|benzene + 498 1 3 0.12000 -3.110358 -7.050008 -3.110481 # buck6d->(h1_c1@ph)|benzene + 499 1 1 0.15000 8.511258 4.708780 -2.992828 # buck6d->(c3_c2h1@ph)|benzene + 500 1 2 -0.12000 7.945892 3.556890 -3.557243 # buck6d->(c3_c2h1@ph)|benzene + 501 1 1 0.15000 8.511611 2.992972 -4.709205 # buck6d->(c3_c2h1@ph)|benzene + 502 1 2 -0.12000 9.663599 3.557404 -5.274419 # buck6d->(c3_c2h1@ph)|benzene + 503 1 1 0.15000 10.227505 4.709346 -4.708605 # buck6d->(c3_c2h1@ph)|benzene + 504 1 2 -0.12000 9.663136 5.274681 -3.556702 # buck6d->(c3_c2h1@ph)|benzene + 505 1 3 0.12000 7.050026 3.109925 -3.110642 # buck6d->(h1_c1@ph)|benzene + 506 1 3 0.12000 10.110685 3.110798 -6.170207 # buck6d->(h1_c1@ph)|benzene + 507 1 3 0.12000 10.109649 6.170567 -3.109688 # buck6d->(h1_c1@ph)|benzene + 508 1 1 0.15000 -2.992911 4.708913 8.511240 # buck6d->(c3_c2h1@ph)|benzene + 509 1 2 -0.12000 -3.556887 5.274570 9.663205 # buck6d->(c3_c2h1@ph)|benzene + 510 1 1 0.15000 -4.708782 4.709099 10.227544 # buck6d->(c3_c2h1@ph)|benzene + 511 1 2 -0.12000 -5.274472 3.557208 9.663457 # buck6d->(c3_c2h1@ph)|benzene + 512 1 1 0.15000 -4.709077 2.992940 8.511525 # buck6d->(c3_c2h1@ph)|benzene + 513 1 2 -0.12000 -3.557111 3.556937 7.945847 # buck6d->(c3_c2h1@ph)|benzene + 514 1 3 0.12000 -3.109988 6.170416 10.109898 # buck6d->(h1_c1@ph)|benzene + 515 1 3 0.12000 -6.170356 3.110557 10.110346 # buck6d->(h1_c1@ph)|benzene + 516 1 3 0.12000 -3.110329 3.109915 7.050112 # buck6d->(h1_c1@ph)|benzene + 517 1 1 0.15000 8.511448 -8.511329 -10.227492 # buck6d->(c3_c2h1@ph)|benzene + 518 1 2 -0.12000 9.663386 -7.945898 -9.663234 # buck6d->(c3_c2h1@ph)|benzene + 519 1 1 0.15000 10.227507 -8.511542 -8.511330 # buck6d->(c3_c2h1@ph)|benzene + 520 1 2 -0.12000 9.663309 -9.663427 -7.945774 # buck6d->(c3_c2h1@ph)|benzene + 521 1 1 0.15000 8.511470 -10.227501 -8.511487 # buck6d->(c3_c2h1@ph)|benzene + 522 1 2 -0.12000 7.945881 -9.663279 -9.663377 # buck6d->(c3_c2h1@ph)|benzene + 523 1 3 0.12000 10.110223 -7.050007 -10.109909 # buck6d->(h1_c1@ph)|benzene + 524 1 3 0.12000 10.109967 -10.110199 -7.049837 # buck6d->(h1_c1@ph)|benzene + 525 1 3 0.12000 7.049998 -10.110001 -10.110164 # buck6d->(h1_c1@ph)|benzene + 526 1 1 0.15000 -2.992912 -8.511380 4.708857 # buck6d->(c3_c2h1@ph)|benzene + 527 1 2 -0.12000 -3.556975 -9.663276 5.274577 # buck6d->(c3_c2h1@ph)|benzene + 528 1 1 0.15000 -4.708863 -10.227580 4.709107 # buck6d->(c3_c2h1@ph)|benzene + 529 1 2 -0.12000 -5.274601 -9.663549 3.557218 # buck6d->(c3_c2h1@ph)|benzene + 530 1 1 0.15000 -4.709178 -8.511611 2.992973 # buck6d->(c3_c2h1@ph)|benzene + 531 1 2 -0.12000 -3.557220 -7.945949 3.556960 # buck6d->(c3_c2h1@ph)|benzene + 532 1 3 0.12000 -3.110165 -10.109862 6.170526 # buck6d->(h1_c1@ph)|benzene + 533 1 3 0.12000 -6.170449 -10.110475 3.110554 # buck6d->(h1_c1@ph)|benzene + 534 1 3 0.12000 -3.110519 -7.050112 3.110049 # buck6d->(h1_c1@ph)|benzene + 535 1 1 0.15000 10.227608 4.708889 4.709090 # buck6d->(c3_c2h1@ph)|benzene + 536 1 2 -0.12000 9.663249 3.556998 5.274500 # buck6d->(c3_c2h1@ph)|benzene + 537 1 1 0.15000 8.511239 2.993082 4.708831 # buck6d->(c3_c2h1@ph)|benzene + 538 1 2 -0.12000 7.946003 3.557382 3.556831 # buck6d->(c3_c2h1@ph)|benzene + 539 1 1 0.15000 8.511804 4.709277 2.992826 # buck6d->(c3_c2h1@ph)|benzene + 540 1 2 -0.12000 9.663650 5.274722 3.557217 # buck6d->(c3_c2h1@ph)|benzene + 541 1 3 0.12000 10.109958 3.110026 6.170297 # buck6d->(h1_c1@ph)|benzene + 542 1 3 0.12000 7.050200 3.110743 3.109790 # buck6d->(h1_c1@ph)|benzene + 543 1 3 0.12000 10.110488 6.170709 3.110720 # buck6d->(h1_c1@ph)|benzene + 544 1 1 0.15000 -4.708901 4.708949 -10.227450 # buck6d->(c3_c2h1@ph)|benzene + 545 1 2 -0.12000 -3.556979 5.274522 -9.663292 # buck6d->(c3_c2h1@ph)|benzene + 546 1 1 0.15000 -2.992919 4.709034 -8.511308 # buck6d->(c3_c2h1@ph)|benzene + 547 1 2 -0.12000 -3.557045 3.557023 -7.945834 # buck6d->(c3_c2h1@ph)|benzene + 548 1 1 0.15000 -4.708978 2.992831 -8.511424 # buck6d->(c3_c2h1@ph)|benzene + 549 1 2 -0.12000 -5.274494 3.557022 -9.663325 # buck6d->(c3_c2h1@ph)|benzene + 550 1 3 0.12000 -3.110088 6.170273 -10.110190 # buck6d->(h1_c1@ph)|benzene + 551 1 3 0.12000 -3.110234 3.110172 -7.050031 # buck6d->(h1_c1@ph)|benzene + 552 1 3 0.12000 -6.170354 3.110243 -10.110132 # buck6d->(h1_c1@ph)|benzene + 553 1 1 0.15000 -8.511582 -8.511282 -10.227503 # buck6d->(c3_c2h1@ph)|benzene + 554 1 2 -0.12000 -7.945951 -9.663204 -9.663400 # buck6d->(c3_c2h1@ph)|benzene + 555 1 1 0.15000 -8.511367 -10.227417 -8.511453 # buck6d->(c3_c2h1@ph)|benzene + 556 1 2 -0.12000 -9.663341 -9.663429 -7.945813 # buck6d->(c3_c2h1@ph)|benzene + 557 1 1 0.15000 -10.227575 -8.511535 -8.511330 # buck6d->(c3_c2h1@ph)|benzene + 558 1 2 -0.12000 -9.663487 -7.945814 -9.663204 # buck6d->(c3_c2h1@ph)|benzene + 559 1 3 0.12000 -7.050112 -10.109934 -10.110289 # buck6d->(h1_c1@ph)|benzene + 560 1 3 0.12000 -10.110082 -10.110336 -7.049997 # buck6d->(h1_c1@ph)|benzene + 561 1 3 0.12000 -10.110290 -7.049881 -10.109826 # buck6d->(h1_c1@ph)|benzene + 562 1 1 0.15000 -8.511552 4.709117 2.992867 # buck6d->(c3_c2h1@ph)|benzene + 563 1 2 -0.12000 -9.663456 5.274515 3.557199 # buck6d->(c3_c2h1@ph)|benzene + 564 1 1 0.15000 -10.227472 4.708760 4.709113 # buck6d->(c3_c2h1@ph)|benzene + 565 1 2 -0.12000 -9.663159 3.556876 5.274549 # buck6d->(c3_c2h1@ph)|benzene + 566 1 1 0.15000 -8.511271 2.992898 4.708810 # buck6d->(c3_c2h1@ph)|benzene + 567 1 2 -0.12000 -7.945824 3.557215 3.556894 # buck6d->(c3_c2h1@ph)|benzene + 568 1 3 0.12000 -10.110344 6.170412 3.110599 # buck6d->(h1_c1@ph)|benzene + 569 1 3 0.12000 -10.109768 3.109969 6.170443 # buck6d->(h1_c1@ph)|benzene + 570 1 3 0.12000 -7.049905 3.110624 3.110041 # buck6d->(h1_c1@ph)|benzene + 571 1 1 0.15000 2.992821 -8.511249 4.708791 # buck6d->(c3_c2h1@ph)|benzene + 572 1 2 -0.12000 3.557063 -7.945779 3.556914 # buck6d->(c3_c2h1@ph)|benzene + 573 1 1 0.15000 4.709026 -8.511430 2.992956 # buck6d->(c3_c2h1@ph)|benzene + 574 1 2 -0.12000 5.274426 -9.663408 3.557214 # buck6d->(c3_c2h1@ph)|benzene + 575 1 1 0.15000 4.708832 -10.227459 4.709167 # buck6d->(c3_c2h1@ph)|benzene + 576 1 2 -0.12000 3.556850 -9.663183 5.274534 # buck6d->(c3_c2h1@ph)|benzene + 577 1 3 0.12000 3.110318 -7.049975 3.109954 # buck6d->(h1_c1@ph)|benzene + 578 1 3 0.12000 6.170202 -10.110358 3.110429 # buck6d->(h1_c1@ph)|benzene + 579 1 3 0.12000 3.109890 -10.109872 6.170342 # buck6d->(h1_c1@ph)|benzene + 580 1 1 0.15000 4.709421 4.708545 -10.227566 # buck6d->(c3_c2h1@ph)|benzene + 581 1 2 -0.12000 3.557498 5.274423 -9.663687 # buck6d->(c3_c2h1@ph)|benzene + 582 1 1 0.15000 2.993081 4.709264 -8.511704 # buck6d->(c3_c2h1@ph)|benzene + 583 1 2 -0.12000 3.556971 3.557262 -7.945974 # buck6d->(c3_c2h1@ph)|benzene + 584 1 1 0.15000 4.708834 2.992776 -8.511350 # buck6d->(c3_c2h1@ph)|benzene + 585 1 2 -0.12000 5.274785 3.556684 -9.663172 # buck6d->(c3_c2h1@ph)|benzene + 586 1 3 0.12000 3.110945 6.170220 -10.110820 # buck6d->(h1_c1@ph)|benzene + 587 1 3 0.12000 3.110012 3.110676 -7.050112 # buck6d->(h1_c1@ph)|benzene + 588 1 3 0.12000 6.170787 3.109798 -10.109598 # buck6d->(h1_c1@ph)|benzene + 589 1 1 0.15000 -8.511446 -8.511431 10.227428 # buck6d->(c3_c2h1@ph)|benzene + 590 1 2 -0.12000 -7.945961 -9.663387 9.663227 # buck6d->(c3_c2h1@ph)|benzene + 591 1 1 0.15000 -8.511558 -10.227488 8.511293 # buck6d->(c3_c2h1@ph)|benzene + 592 1 2 -0.12000 -9.663484 -9.663246 7.945824 # buck6d->(c3_c2h1@ph)|benzene + 593 1 1 0.15000 -10.227567 -8.511318 8.511466 # buck6d->(c3_c2h1@ph)|benzene + 594 1 2 -0.12000 -9.663367 -7.945805 9.663378 # buck6d->(c3_c2h1@ph)|benzene + 595 1 3 0.12000 -7.050151 -10.110286 10.109983 # buck6d->(h1_c1@ph)|benzene + 596 1 3 0.12000 -10.110344 -10.109936 7.049952 # buck6d->(h1_c1@ph)|benzene + 597 1 3 0.12000 -10.110136 -7.049977 10.110250 # buck6d->(h1_c1@ph)|benzene + 598 1 1 0.15000 -10.227461 4.708876 -4.709049 # buck6d->(c3_c2h1@ph)|benzene + 599 1 2 -0.12000 -9.663222 3.556970 -5.274564 # buck6d->(c3_c2h1@ph)|benzene + 600 1 1 0.15000 -8.511366 2.992789 -4.708915 # buck6d->(c3_c2h1@ph)|benzene + 601 1 2 -0.12000 -7.945800 3.557031 -3.557029 # buck6d->(c3_c2h1@ph)|benzene + 602 1 1 0.15000 -8.511428 4.708966 -2.992963 # buck6d->(c3_c2h1@ph)|benzene + 603 1 2 -0.12000 -9.663360 5.274470 -3.557110 # buck6d->(c3_c2h1@ph)|benzene + 604 1 3 0.12000 -10.109855 3.110235 -6.170533 # buck6d->(h1_c1@ph)|benzene + 605 1 3 0.12000 -7.049905 3.110310 -3.110259 # buck6d->(h1_c1@ph)|benzene + 606 1 3 0.12000 -10.110239 6.170270 -3.110307 # buck6d->(h1_c1@ph)|benzene + 607 1 1 0.15000 4.708720 -8.511190 -2.992896 # buck6d->(c3_c2h1@ph)|benzene + 608 1 2 -0.12000 5.274366 -9.663136 -3.556992 # buck6d->(c3_c2h1@ph)|benzene + 609 1 1 0.15000 4.709030 -10.227389 -4.709003 # buck6d->(c3_c2h1@ph)|benzene + 610 1 2 -0.12000 3.557043 -9.663451 -5.274617 # buck6d->(c3_c2h1@ph)|benzene + 611 1 1 0.15000 2.992800 -8.511566 -4.709105 # buck6d->(c3_c2h1@ph)|benzene + 612 1 2 -0.12000 3.556811 -7.945789 -3.557218 # buck6d->(c3_c2h1@ph)|benzene + 613 1 3 0.12000 6.170145 -10.109882 -3.110023 # buck6d->(h1_c1@ph)|benzene + 614 1 3 0.12000 3.110259 -10.110395 -6.170399 # buck6d->(h1_c1@ph)|benzene + 615 1 3 0.12000 3.109923 -7.049884 -3.110617 # buck6d->(h1_c1@ph)|benzene + 616 1 1 0.15000 2.992974 4.708806 8.511215 # buck6d->(c3_c2h1@ph)|benzene + 617 1 2 -0.12000 3.557316 3.556866 7.945895 # buck6d->(c3_c2h1@ph)|benzene + 618 1 1 0.15000 4.709193 2.992885 8.511718 # buck6d->(c3_c2h1@ph)|benzene + 619 1 2 -0.12000 5.274668 3.557179 9.663585 # buck6d->(c3_c2h1@ph)|benzene + 620 1 1 0.15000 4.708875 4.709040 10.227563 # buck6d->(c3_c2h1@ph)|benzene + 621 1 2 -0.12000 3.556982 5.274471 9.663177 # buck6d->(c3_c2h1@ph)|benzene + 622 1 3 0.12000 3.110737 3.109918 7.050015 # buck6d->(h1_c1@ph)|benzene + 623 1 3 0.12000 6.170608 3.110615 10.110446 # buck6d->(h1_c1@ph)|benzene + 624 1 3 0.12000 3.110106 6.170366 10.109792 # buck6d->(h1_c1@ph)|benzene + +Bonds + + 1 1 1 2 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2 1 1 6 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 3 2 1 240 # ('mm3->(c3_c1o2@co2,c3_c3@ph)|CuPW',) + 4 1 2 3 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 5 3 2 7 # ('mm3->(c3_c2h1@ph,h1_c1@ph)|benzene',) + 6 1 3 4 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 7 2 3 351 # ('mm3->(c3_c1o2@co2,c3_c3@ph)|CuPW',) + 8 1 4 5 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 9 3 4 8 # ('mm3->(c3_c2h1@ph,h1_c1@ph)|benzene',) + 10 1 5 6 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 11 2 5 412 # ('mm3->(c3_c1o2@co2,c3_c3@ph)|CuPW',) + 12 3 6 9 # ('mm3->(c3_c2h1@ph,h1_c1@ph)|benzene',) + 13 4 10 11 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2)|CuPW',) + 14 5 10 14 # ('morse->(cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 15 5 10 17 # ('morse->(cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 16 5 10 20 # ('morse->(cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 17 5 10 23 # ('morse->(cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 18 5 11 12 # ('morse->(cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 19 5 11 15 # ('morse->(cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 20 5 11 18 # ('morse->(cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 21 5 11 21 # ('morse->(cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 22 6 12 13 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 23 6 13 14 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 24 2 13 380 # ('mm3->(c3_c1o2@co2,c3_c3@ph)|CuPW',) + 25 6 15 16 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 26 6 16 17 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 27 2 16 618 # ('mm3->(c3_c1o2@co2,c3_c3@ph)|CuPW',) + 28 6 18 19 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 29 6 19 20 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 30 2 19 230 # ('mm3->(c3_c1o2@co2,c3_c3@ph)|CuPW',) + 31 6 21 22 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 32 6 22 23 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 33 2 22 537 # ('mm3->(c3_c1o2@co2,c3_c3@ph)|CuPW',) + 34 1 24 25 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 35 1 24 29 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 36 2 24 217 # ('mm3->(c3_c1o2@co2,c3_c3@ph)|CuPW',) + 37 1 25 26 # 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('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 742 3 572 577 # ('mm3->(c3_c2h1@ph,h1_c1@ph)|benzene',) + 743 1 573 574 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 744 1 574 575 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 745 3 574 578 # ('mm3->(c3_c2h1@ph,h1_c1@ph)|benzene',) + 746 1 575 576 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 747 3 576 579 # ('mm3->(c3_c2h1@ph,h1_c1@ph)|benzene',) + 748 1 580 581 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 749 1 580 585 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 750 1 581 582 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 751 3 581 586 # ('mm3->(c3_c2h1@ph,h1_c1@ph)|benzene',) + 752 1 582 583 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 753 1 583 584 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 754 3 583 587 # ('mm3->(c3_c2h1@ph,h1_c1@ph)|benzene',) + 755 1 584 585 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 756 3 585 588 # ('mm3->(c3_c2h1@ph,h1_c1@ph)|benzene',) + 757 1 589 590 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 758 1 589 594 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 759 1 590 591 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 760 3 590 595 # ('mm3->(c3_c2h1@ph,h1_c1@ph)|benzene',) + 761 1 591 592 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 762 1 592 593 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 763 3 592 596 # ('mm3->(c3_c2h1@ph,h1_c1@ph)|benzene',) + 764 1 593 594 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 765 3 594 597 # ('mm3->(c3_c2h1@ph,h1_c1@ph)|benzene',) + 766 1 598 599 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 767 1 598 603 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 768 1 599 600 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 769 3 599 604 # ('mm3->(c3_c2h1@ph,h1_c1@ph)|benzene',) + 770 1 600 601 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 771 1 601 602 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 772 3 601 605 # ('mm3->(c3_c2h1@ph,h1_c1@ph)|benzene',) + 773 1 602 603 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 774 3 603 606 # ('mm3->(c3_c2h1@ph,h1_c1@ph)|benzene',) + 775 1 607 608 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 776 1 607 612 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 777 1 608 609 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 778 3 608 613 # ('mm3->(c3_c2h1@ph,h1_c1@ph)|benzene',) + 779 1 609 610 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 780 1 610 611 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 781 3 610 614 # ('mm3->(c3_c2h1@ph,h1_c1@ph)|benzene',) + 782 1 611 612 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 783 3 612 615 # ('mm3->(c3_c2h1@ph,h1_c1@ph)|benzene',) + 784 1 616 617 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 785 1 616 621 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 786 1 617 618 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 787 3 617 622 # ('mm3->(c3_c2h1@ph,h1_c1@ph)|benzene',) + 788 1 618 619 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 789 1 619 620 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 790 3 619 623 # ('mm3->(c3_c2h1@ph,h1_c1@ph)|benzene',) + 791 1 620 621 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 792 3 621 624 # ('mm3->(c3_c2h1@ph,h1_c1@ph)|benzene',) + +Angles + + 1 1 2 1 6 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 2 2 240 1 2 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 3 2 240 1 6 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 4 1 1 2 3 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 5 3 1 2 7 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 6 3 3 2 7 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 7 1 2 3 4 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 8 2 351 3 2 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 9 2 351 3 4 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 10 1 3 4 5 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 11 3 3 4 8 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 12 3 5 4 8 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 13 1 4 5 6 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 14 2 412 5 4 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 15 2 412 5 6 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 16 1 1 6 5 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 17 3 1 6 9 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 18 3 5 6 9 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 19 4 11 10 14 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 20 4 11 10 17 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 21 4 11 10 20 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 22 4 11 10 23 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 23 5 14 10 17 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 24 5 14 10 20 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 25 5 14 10 23 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 26 5 17 10 20 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 27 5 17 10 23 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 28 5 20 10 23 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 29 4 10 11 12 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 30 4 10 11 15 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 31 4 10 11 18 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 32 4 10 11 21 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 33 5 12 11 15 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 34 5 12 11 18 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 35 5 12 11 21 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 36 5 15 11 18 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 37 5 15 11 21 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 38 5 18 11 21 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 39 6 13 12 11 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 40 7 12 13 14 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 41 8 380 13 12 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 42 8 380 13 14 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 43 6 13 14 10 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 44 6 16 15 11 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 45 7 15 16 17 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 46 8 618 16 15 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 47 8 618 16 17 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 48 6 16 17 10 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 49 6 19 18 11 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 50 7 18 19 20 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 51 8 230 19 18 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 52 8 230 19 20 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 53 6 19 20 10 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 54 6 22 21 11 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 55 7 21 22 23 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 56 8 537 22 21 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 57 8 537 22 23 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 58 6 22 23 10 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 59 1 25 24 29 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 60 2 217 24 25 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 61 2 217 24 29 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 62 1 24 25 26 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 63 3 24 25 30 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 64 3 26 25 30 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 65 1 25 26 27 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 66 2 323 26 25 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 67 2 323 26 27 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 68 1 26 27 28 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 69 3 26 27 31 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 70 3 28 27 31 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 71 1 27 28 29 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 72 2 429 28 27 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 73 2 429 28 29 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 74 1 24 29 28 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 75 3 24 29 32 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 76 3 28 29 32 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 77 4 34 33 37 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 78 4 34 33 40 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 79 4 34 33 43 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 80 4 34 33 46 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 81 5 37 33 40 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 82 5 37 33 43 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 83 5 37 33 46 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 84 5 40 33 43 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 85 5 40 33 46 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 86 5 43 33 46 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 87 4 33 34 35 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 88 4 33 34 38 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 89 4 33 34 41 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 90 4 33 34 44 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 91 5 35 34 38 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 92 5 35 34 41 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 93 5 35 34 44 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 94 5 38 34 41 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 95 5 38 34 44 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 96 5 41 34 44 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 97 6 36 35 34 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 98 7 35 36 37 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 99 8 521 36 35 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 100 8 521 36 37 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 101 6 36 37 33 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 102 6 39 38 34 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 103 7 38 39 40 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 104 8 207 39 38 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 105 8 207 39 40 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 106 6 39 40 33 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 107 6 42 41 34 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 108 7 41 42 43 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 109 8 609 42 41 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 110 8 609 42 43 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 111 6 42 43 33 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 112 6 45 44 34 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 113 7 44 45 46 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 114 8 373 45 44 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 115 8 373 45 46 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 116 6 45 46 33 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 117 1 48 47 52 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 118 2 306 47 48 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 119 2 306 47 52 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 120 1 47 48 49 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 121 3 47 48 53 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 122 3 49 48 53 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 123 1 48 49 50 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 124 2 286 49 48 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 125 2 286 49 50 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 126 1 49 50 51 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 127 3 49 50 54 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 128 3 51 50 54 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 129 1 50 51 52 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 130 2 395 51 50 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 131 2 395 51 52 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 132 1 47 52 51 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 133 3 47 52 55 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 134 3 51 52 55 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 135 4 57 56 60 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 136 4 57 56 63 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 137 4 57 56 66 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 138 4 57 56 69 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 139 5 60 56 63 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 140 5 60 56 66 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 141 5 60 56 69 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 142 5 63 56 66 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 143 5 63 56 69 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 144 5 66 56 69 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 145 4 56 57 58 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 146 4 56 57 61 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 147 4 56 57 64 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 148 4 56 57 67 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 149 5 58 57 61 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 150 5 58 57 64 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 151 5 58 57 67 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 152 5 61 57 64 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 153 5 61 57 67 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 154 5 64 57 67 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 155 6 59 58 57 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 156 7 58 59 60 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 157 8 274 59 58 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 158 8 274 59 60 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 159 6 59 60 56 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 160 6 62 61 57 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 161 7 61 62 63 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 162 8 548 62 61 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 163 8 548 62 63 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 164 6 62 63 56 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 165 6 65 64 57 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 166 7 64 65 66 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 167 8 364 65 64 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 168 8 364 65 66 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 169 6 65 66 56 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 170 6 68 67 57 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 171 7 67 68 69 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 172 8 600 68 67 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 173 8 600 68 69 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 174 6 68 69 56 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 175 1 71 70 75 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 176 2 328 70 71 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 177 2 328 70 75 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 178 1 70 71 72 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 179 3 70 71 76 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 180 3 72 71 76 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 181 1 71 72 73 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 182 2 269 72 71 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 183 2 269 72 73 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 184 1 72 73 74 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 185 3 72 73 77 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 186 3 74 73 77 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 187 1 73 74 75 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 188 2 437 74 73 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 189 2 437 74 75 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 190 1 70 75 74 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 191 3 70 75 78 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 192 3 74 75 78 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 193 4 80 79 83 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 194 4 80 79 86 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 195 4 80 79 89 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 196 4 80 79 92 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 197 5 83 79 86 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 198 5 83 79 89 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 199 5 83 79 92 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 200 5 86 79 89 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 201 5 86 79 92 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 202 5 89 79 92 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 203 4 79 80 81 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 204 4 79 80 84 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 205 4 79 80 87 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 206 4 79 80 90 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 207 5 81 80 84 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 208 5 81 80 87 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 209 5 81 80 90 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 210 5 84 80 87 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 211 5 84 80 90 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 212 5 87 80 90 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 213 6 82 81 80 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 214 7 81 82 83 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 215 8 255 82 81 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 216 8 255 82 83 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 217 6 82 83 79 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 218 6 85 84 80 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 219 7 84 85 86 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 220 8 528 85 84 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 221 8 528 85 86 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 222 6 85 86 79 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 223 6 88 87 80 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 224 7 87 88 89 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 225 8 357 88 87 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 226 8 357 88 89 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 227 6 88 89 79 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 228 6 91 90 80 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 229 7 90 91 92 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 230 8 591 91 90 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 231 8 591 91 92 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 232 6 91 92 79 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 233 4 94 93 97 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 234 4 94 93 100 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 235 4 94 93 103 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 236 4 94 93 106 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 237 5 97 93 100 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 238 5 97 93 103 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 239 5 97 93 106 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 240 5 100 93 103 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 241 5 100 93 106 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 242 5 103 93 106 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 243 4 93 94 95 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 244 4 93 94 98 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 245 4 93 94 101 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 246 4 93 94 104 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 247 5 95 94 98 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 248 5 95 94 101 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 249 5 95 94 104 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 250 5 98 94 101 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 251 5 98 94 104 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 252 5 101 94 104 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 253 6 96 95 94 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 254 7 95 96 97 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 255 8 499 96 95 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 256 8 499 96 97 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 257 6 96 97 93 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 258 6 99 98 94 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 259 7 98 99 100 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 260 8 539 99 98 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 261 8 539 99 100 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 262 6 99 100 93 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 263 6 102 101 94 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 264 7 101 102 103 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 265 8 375 102 101 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 266 8 375 102 103 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 267 6 102 103 93 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 268 6 105 104 94 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 269 7 104 105 106 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 270 8 463 105 104 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 271 8 463 105 106 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 272 6 105 106 93 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 273 4 108 107 111 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 274 4 108 107 114 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 275 4 108 107 117 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 276 4 108 107 120 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 277 5 111 107 114 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 278 5 111 107 117 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 279 5 111 107 120 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 280 5 114 107 117 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 281 5 114 107 120 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 282 5 117 107 120 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 283 4 107 108 109 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 284 4 107 108 112 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 285 4 107 108 115 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 286 4 107 108 118 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 287 5 109 108 112 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 288 5 109 108 115 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 289 5 109 108 118 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 290 5 112 108 115 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 291 5 112 108 118 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 292 5 115 108 118 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 293 6 110 109 108 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 294 7 109 110 111 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 295 8 508 110 109 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 296 8 508 110 111 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 297 6 110 111 107 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 298 6 113 112 108 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 299 7 112 113 114 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 300 8 616 113 112 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 301 8 616 113 114 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 302 6 113 114 107 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 303 6 116 115 108 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 304 7 115 116 117 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 305 8 251 116 115 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 306 8 251 116 117 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 307 6 116 117 107 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 308 6 119 118 108 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 309 7 118 119 120 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 310 8 465 119 118 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 311 8 465 119 120 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 312 6 119 120 107 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 313 4 122 121 125 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 314 4 122 121 128 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 315 4 122 121 131 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 316 4 122 121 134 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 317 5 125 121 128 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 318 5 125 121 131 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 319 5 125 121 134 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 320 5 128 121 131 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 321 5 128 121 134 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 322 5 131 121 134 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 323 4 121 122 123 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 324 4 121 122 126 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 325 4 121 122 129 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 326 4 121 122 132 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 327 5 123 122 126 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 328 5 123 122 129 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 329 5 123 122 132 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 330 5 126 122 129 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 331 5 126 122 132 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 332 5 129 122 132 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 333 6 124 123 122 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 334 7 123 124 125 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 335 8 510 124 123 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 336 8 510 124 125 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 337 6 124 125 121 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 338 6 127 126 122 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 339 7 126 127 128 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 340 8 544 127 126 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 341 8 544 127 128 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 342 6 127 128 121 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 343 6 130 129 122 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 344 7 129 130 131 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 345 8 355 130 129 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 346 8 355 130 131 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 347 6 130 131 121 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 348 6 133 132 122 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 349 7 132 133 134 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 350 8 449 133 132 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 351 8 449 133 134 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 352 6 133 134 121 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 353 4 136 135 139 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 354 4 136 135 142 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 355 4 136 135 145 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 356 4 136 135 148 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 357 5 139 135 142 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 358 5 139 135 145 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 359 5 139 135 148 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 360 5 142 135 145 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 361 5 142 135 148 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 362 5 145 135 148 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 363 4 135 136 137 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 364 4 135 136 140 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 365 4 135 136 143 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 366 4 135 136 146 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 367 5 137 136 140 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 368 5 137 136 143 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 369 5 137 136 146 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 370 5 140 136 143 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 371 5 140 136 146 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 372 5 143 136 146 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 373 6 138 137 136 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 374 7 137 138 139 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 375 8 456 138 137 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 376 8 456 138 139 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 377 6 138 139 135 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 378 6 141 140 136 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 379 7 140 141 142 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 380 8 228 141 140 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 381 8 228 141 142 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 382 6 141 142 135 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 383 6 144 143 136 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 384 7 143 144 145 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 385 8 593 144 143 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 386 8 593 144 145 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 387 6 144 145 135 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 388 6 147 146 136 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 389 7 146 147 148 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 390 8 483 147 146 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 391 8 483 147 148 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 392 6 147 148 135 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 393 4 150 149 153 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 394 4 150 149 156 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 395 4 150 149 159 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 396 4 150 149 162 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 397 5 153 149 156 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 398 5 153 149 159 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 399 5 153 149 162 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 400 5 156 149 159 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 401 5 156 149 162 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 402 5 159 149 162 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 403 4 149 150 151 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 404 4 149 150 154 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 405 4 149 150 157 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 406 4 149 150 160 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 407 5 151 150 154 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 408 5 151 150 157 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 409 5 151 150 160 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 410 5 154 150 157 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 411 5 154 150 160 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 412 5 157 150 160 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 413 6 152 151 150 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 414 7 151 152 153 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 415 8 454 152 151 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 416 8 454 152 153 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 417 6 152 153 149 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 418 6 155 154 150 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 419 7 154 155 156 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 420 8 366 155 154 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 421 8 366 155 156 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 422 6 155 156 149 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 423 6 158 157 150 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 424 7 157 158 159 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 425 8 530 158 157 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 426 8 530 158 159 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 427 6 158 159 149 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 428 6 161 160 150 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 429 7 160 161 162 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 430 8 490 161 160 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 431 8 490 161 162 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 432 6 161 162 149 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 433 4 164 163 167 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 434 4 164 163 170 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 435 4 164 163 173 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 436 4 164 163 176 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 437 5 167 163 170 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 438 5 167 163 173 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 439 5 167 163 176 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 440 5 170 163 173 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 441 5 170 163 176 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 442 5 173 163 176 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 443 4 163 164 165 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 444 4 163 164 168 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 445 4 163 164 171 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 446 4 163 164 174 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 447 5 165 164 168 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 448 5 165 164 171 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 449 5 165 164 174 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 450 5 168 164 171 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 451 5 168 164 174 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 452 5 171 164 174 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 453 6 166 165 164 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 454 7 165 166 167 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 455 8 494 166 165 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 456 8 494 166 167 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 457 6 166 167 163 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 458 6 169 168 164 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 459 7 168 169 170 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 460 8 611 169 168 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 461 8 611 169 170 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 462 6 169 170 163 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 463 6 172 171 164 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 464 7 171 172 173 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 465 8 276 172 171 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 466 8 276 172 173 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 467 6 172 173 163 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 468 6 175 174 164 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 469 7 174 175 176 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 470 8 476 175 174 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 471 8 476 175 176 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 472 6 175 176 163 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 473 4 178 177 181 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 474 4 178 177 184 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 475 4 178 177 187 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 476 4 178 177 190 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 477 5 181 177 184 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 478 5 181 177 187 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 479 5 181 177 190 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 480 5 184 177 187 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 481 5 184 177 190 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 482 5 187 177 190 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 483 4 177 178 179 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 484 4 177 178 182 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 485 4 177 178 185 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 486 4 177 178 188 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 487 5 179 178 182 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 488 5 179 178 185 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 489 5 179 178 188 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 490 5 182 178 185 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 491 5 182 178 188 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 492 5 185 178 188 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 493 6 180 179 178 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 494 7 179 180 181 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 495 8 517 180 179 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 496 8 517 180 181 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 497 6 180 181 177 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 498 6 183 182 178 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 499 7 182 183 184 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 500 8 485 183 182 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 501 8 485 183 184 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 502 6 183 184 177 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 503 6 186 185 178 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 504 7 185 186 187 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 505 8 474 186 185 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 506 8 474 186 187 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 507 6 186 187 177 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 508 6 189 188 178 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 509 7 188 189 190 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 510 8 382 189 188 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 511 8 382 189 190 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 512 6 189 190 177 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 513 4 192 191 195 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 514 4 192 191 198 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 515 4 192 191 201 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 516 4 192 191 204 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 517 5 195 191 198 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 518 5 195 191 201 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 519 5 195 191 204 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 520 5 198 191 201 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 521 5 198 191 204 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 522 5 201 191 204 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 523 4 191 192 193 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 524 4 191 192 196 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 525 4 191 192 199 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 526 4 191 192 202 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 527 5 193 192 196 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 528 5 193 192 199 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 529 5 193 192 202 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 530 5 196 192 199 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 531 5 196 192 202 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 532 5 199 192 202 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 533 6 194 193 192 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 534 7 193 194 195 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 535 8 445 194 193 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 536 8 445 194 195 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 537 6 194 195 191 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 538 6 197 196 192 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 539 7 196 197 198 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 540 8 205 197 196 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 541 8 205 197 198 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 542 6 197 198 191 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 543 6 200 199 192 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 544 7 199 200 201 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 545 8 598 200 199 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 546 8 598 200 201 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 547 6 200 201 191 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 548 6 203 202 192 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 549 7 202 203 204 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 550 8 503 203 202 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 551 8 503 203 204 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 552 6 203 204 191 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 553 1 206 205 210 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 554 2 197 205 206 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 555 2 197 205 210 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 556 1 205 206 207 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 557 3 205 206 211 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 558 3 207 206 211 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 559 1 206 207 208 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 560 2 39 207 206 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 561 2 39 207 208 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 562 1 207 208 209 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 563 3 207 208 212 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 564 3 209 208 212 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 565 1 208 209 210 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 566 2 415 209 208 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 567 2 415 209 210 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 568 1 205 210 209 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 569 3 205 210 213 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 570 3 209 210 213 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 571 4 215 214 218 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 572 4 215 214 221 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 573 4 215 214 224 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 574 4 215 214 227 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 575 5 218 214 221 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 576 5 218 214 224 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 577 5 218 214 227 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 578 5 221 214 224 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 579 5 221 214 227 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 580 5 224 214 227 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 581 4 214 215 216 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 582 4 214 215 219 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 583 4 214 215 222 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 584 4 214 215 225 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 585 5 216 215 219 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 586 5 216 215 222 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 587 5 216 215 225 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 588 5 219 215 222 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 589 5 219 215 225 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 590 5 222 215 225 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 591 6 217 216 215 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 592 7 216 217 218 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 593 8 24 217 216 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 594 8 24 217 218 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 595 6 217 218 214 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 596 6 220 219 215 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 597 7 219 220 221 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 598 8 501 220 219 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 599 8 501 220 221 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 600 6 220 221 214 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 601 6 223 222 215 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 602 7 222 223 224 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 603 8 472 223 222 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 604 8 472 223 224 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 605 6 223 224 214 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 606 6 226 225 215 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 607 7 225 226 227 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 608 8 584 226 225 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 609 8 584 226 227 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 610 6 226 227 214 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 611 1 229 228 233 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 612 2 141 228 229 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 613 2 141 228 233 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 614 1 228 229 230 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 615 3 228 229 234 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 616 3 230 229 234 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 617 1 229 230 231 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 618 2 19 230 229 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 619 2 19 230 231 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 620 1 230 231 232 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 621 3 230 231 235 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 622 3 232 231 235 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 623 1 231 232 233 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 624 2 426 232 231 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 625 2 426 232 233 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 626 1 228 233 232 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 627 3 228 233 236 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 628 3 232 233 236 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 629 4 238 237 241 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 630 4 238 237 244 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 631 4 238 237 247 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 632 4 238 237 250 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 633 5 241 237 244 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 634 5 241 237 247 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 635 5 241 237 250 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 636 5 244 237 247 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 637 5 244 237 250 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 638 5 247 237 250 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 639 4 237 238 239 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 640 4 237 238 242 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 641 4 237 238 245 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 642 4 237 238 248 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 643 5 239 238 242 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 644 5 239 238 245 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 645 5 239 238 248 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 646 5 242 238 245 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 647 5 242 238 248 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 648 5 245 238 248 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 649 6 240 239 238 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 650 7 239 240 241 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 651 8 1 240 239 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 652 8 1 240 241 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 653 6 240 241 237 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 654 6 243 242 238 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 655 7 242 243 244 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 656 8 481 243 242 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 657 8 481 243 244 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 658 6 243 244 237 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 659 6 246 245 238 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 660 7 245 246 247 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 661 8 467 246 245 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 662 8 467 246 247 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 663 6 246 247 237 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 664 6 249 248 238 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 665 7 248 249 250 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 666 8 575 249 248 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 667 8 575 249 250 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 668 6 249 250 237 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 669 1 252 251 256 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 670 2 116 251 252 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 671 2 116 251 256 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 672 1 251 252 253 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 673 3 251 252 257 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 674 3 253 252 257 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 675 1 252 253 254 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 676 2 392 253 252 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 677 2 392 253 254 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 678 1 253 254 255 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 679 3 253 254 258 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 680 3 255 254 258 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 681 1 254 255 256 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 682 2 82 255 254 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 683 2 82 255 256 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 684 1 251 256 255 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 685 3 251 256 259 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 686 3 255 256 259 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 687 4 261 260 264 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 688 4 261 260 267 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 689 4 261 260 270 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 690 4 261 260 273 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 691 5 264 260 267 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 692 5 264 260 270 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 693 5 264 260 273 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 694 5 267 260 270 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 695 5 267 260 273 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 696 5 270 260 273 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 697 4 260 261 262 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 698 4 260 261 265 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 699 4 260 261 268 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 700 4 260 261 271 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 701 5 262 261 265 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 702 5 262 261 268 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 703 5 262 261 271 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 704 5 265 261 268 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 705 5 265 261 271 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 706 5 268 261 271 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 707 6 263 262 261 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 708 7 262 263 264 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 709 8 458 263 262 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 710 8 458 263 264 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 711 6 263 264 260 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 712 6 266 265 261 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 713 7 265 266 267 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 714 8 566 266 265 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 715 8 566 266 267 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 716 6 266 267 260 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 717 6 269 268 261 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 718 7 268 269 270 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 719 8 72 269 268 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 720 8 72 269 270 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 721 6 269 270 260 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 722 6 272 271 261 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 723 7 271 272 273 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 724 8 512 272 271 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 725 8 512 272 273 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 726 6 272 273 260 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 727 1 275 274 279 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 728 2 59 274 275 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 729 2 59 274 279 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 730 1 274 275 276 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 731 3 274 275 280 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 732 3 276 275 280 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 733 1 275 276 277 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 734 2 172 276 275 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 735 2 172 276 277 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 736 1 276 277 278 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 737 3 276 277 281 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 738 3 278 277 281 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 739 1 277 278 279 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 740 2 434 278 277 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 741 2 434 278 279 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 742 1 274 279 278 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 743 3 274 279 282 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 744 3 278 279 282 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 745 4 284 283 287 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 746 4 284 283 290 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 747 4 284 283 293 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 748 4 284 283 296 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 749 5 287 283 290 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 750 5 287 283 293 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 751 5 287 283 296 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 752 5 290 283 293 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 753 5 290 283 296 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 754 5 293 283 296 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 755 4 283 284 285 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 756 4 283 284 288 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 757 4 283 284 291 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 758 4 283 284 294 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 759 5 285 284 288 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 760 5 285 284 291 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 761 5 285 284 294 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 762 5 288 284 291 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 763 5 288 284 294 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 764 5 291 284 294 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 765 6 286 285 284 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 766 7 285 286 287 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 767 8 49 286 285 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 768 8 49 286 287 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 769 6 286 287 283 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 770 6 289 288 284 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 771 7 288 289 290 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 772 8 492 289 288 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 773 8 492 289 290 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 774 6 289 290 283 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 775 6 292 291 284 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 776 7 291 292 293 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 777 8 447 292 291 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 778 8 447 292 293 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 779 6 292 293 283 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 780 6 295 294 284 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 781 7 294 295 296 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 782 8 555 295 294 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 783 8 555 295 296 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 784 6 295 296 283 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 785 4 298 297 301 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 786 4 298 297 304 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 787 4 298 297 307 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 788 4 298 297 310 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 789 5 301 297 304 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 790 5 301 297 307 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 791 5 301 297 310 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 792 5 304 297 307 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 793 5 304 297 310 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 794 5 307 297 310 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 795 4 297 298 299 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 796 4 297 298 302 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 797 4 297 298 305 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 798 4 297 298 308 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 799 5 299 298 302 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 800 5 299 298 305 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 801 5 299 298 308 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 802 5 302 298 305 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 803 5 302 298 308 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 804 5 305 298 308 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 805 6 300 299 298 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 806 7 299 300 301 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 807 8 546 300 299 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 808 8 546 300 301 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 809 6 300 301 297 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 810 6 303 302 298 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 811 7 302 303 304 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 812 8 582 303 302 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 813 8 582 303 304 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 814 6 303 304 297 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 815 6 306 305 298 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 816 7 305 306 307 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 817 8 47 306 305 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 818 8 47 306 307 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 819 6 306 307 297 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 820 6 309 308 298 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 821 7 308 309 310 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 822 8 371 309 308 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 823 8 371 309 310 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 824 6 309 310 297 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 825 4 312 311 315 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 826 4 312 311 318 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 827 4 312 311 321 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 828 4 312 311 324 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 829 5 315 311 318 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 830 5 315 311 321 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 831 5 315 311 324 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 832 5 318 311 321 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 833 5 318 311 324 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 834 5 321 311 324 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 835 4 311 312 313 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 836 4 311 312 316 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 837 4 311 312 319 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 838 4 311 312 322 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 839 5 313 312 316 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 840 5 313 312 319 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 841 5 313 312 322 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 842 5 316 312 319 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 843 5 316 312 322 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 844 5 319 312 322 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 845 6 314 313 312 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 846 7 313 314 315 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 847 8 557 314 313 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 848 8 557 314 315 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 849 6 314 315 311 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 850 6 317 316 312 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 851 7 316 317 318 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 852 8 519 317 316 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 853 8 519 317 318 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 854 6 317 318 311 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 855 6 320 319 312 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 856 7 319 320 321 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 857 8 362 320 319 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 858 8 362 320 321 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 859 6 320 321 311 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 860 6 323 322 312 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 861 7 322 323 324 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 862 8 26 323 322 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 863 8 26 323 324 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 864 6 323 324 311 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 865 4 326 325 329 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 866 4 326 325 332 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 867 4 326 325 335 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 868 4 326 325 338 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 869 5 329 325 332 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 870 5 329 325 335 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 871 5 329 325 338 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 872 5 332 325 335 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 873 5 332 325 338 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 874 5 335 325 338 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 875 4 325 326 327 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 876 4 325 326 330 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 877 4 325 326 333 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 878 4 325 326 336 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 879 5 327 326 330 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 880 5 327 326 333 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 881 5 327 326 336 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 882 5 330 326 333 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 883 5 330 326 336 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 884 5 333 326 336 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 885 6 328 327 326 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 886 7 327 328 329 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 887 8 70 328 327 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 888 8 70 328 329 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 889 6 328 329 325 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 890 6 331 330 326 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 891 7 330 331 332 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 892 8 384 331 330 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 893 8 384 331 332 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 894 6 331 332 325 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 895 6 334 333 326 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 896 7 333 334 335 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 897 8 526 334 333 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 898 8 526 334 335 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 899 6 334 335 325 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 900 6 337 336 326 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 901 7 336 337 338 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 902 8 571 337 336 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 903 8 571 337 338 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 904 6 337 338 325 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 905 4 340 339 343 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 906 4 340 339 346 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 907 4 340 339 349 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 908 4 340 339 352 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 909 5 343 339 346 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 910 5 343 339 349 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 911 5 343 339 352 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 912 5 346 339 349 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 913 5 346 339 352 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 914 5 349 339 352 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 915 4 339 340 341 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 916 4 339 340 344 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 917 4 339 340 347 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 918 4 339 340 350 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 919 5 341 340 344 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 920 5 341 340 347 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 921 5 341 340 350 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 922 5 344 340 347 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 923 5 344 340 350 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 924 5 347 340 350 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 925 6 342 341 340 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 926 7 341 342 343 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 927 8 564 342 341 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 928 8 564 342 343 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 929 6 342 343 339 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 930 6 345 344 340 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 931 7 344 345 346 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 932 8 535 345 344 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 933 8 535 345 346 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 934 6 345 346 339 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 935 6 348 347 340 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 936 7 347 348 349 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 937 8 353 348 347 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 938 8 353 348 349 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 939 6 348 349 339 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 940 6 351 350 340 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 941 7 350 351 352 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 942 8 3 351 350 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 943 8 3 351 352 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 944 6 351 352 339 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 945 1 354 353 358 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 946 2 348 353 354 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 947 2 348 353 358 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 948 1 353 354 355 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 949 3 353 354 359 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 950 3 355 354 359 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 951 1 354 355 356 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 952 2 130 355 354 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 953 2 130 355 356 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 954 1 355 356 357 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 955 3 355 356 360 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 956 3 357 356 360 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 957 1 356 357 358 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 958 2 88 357 356 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 959 2 88 357 358 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 960 1 353 358 357 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 961 3 353 358 361 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 962 3 357 358 361 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 963 1 363 362 367 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 964 2 320 362 363 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 965 2 320 362 367 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 966 1 362 363 364 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 967 3 362 363 368 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 968 3 364 363 368 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 969 1 363 364 365 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 970 2 65 364 363 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 971 2 65 364 365 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 972 1 364 365 366 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 973 3 364 365 369 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 974 3 366 365 369 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 975 1 365 366 367 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 976 2 155 366 365 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 977 2 155 366 367 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 978 1 362 367 366 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 979 3 362 367 370 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 980 3 366 367 370 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 981 1 372 371 376 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 982 2 309 371 372 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 983 2 309 371 376 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 984 1 371 372 373 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 985 3 371 372 377 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 986 3 373 372 377 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 987 1 372 373 374 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 988 2 45 373 372 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 989 2 45 373 374 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 990 1 373 374 375 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 991 3 373 374 378 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 992 3 375 374 378 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 993 1 374 375 376 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 994 2 102 375 374 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 995 2 102 375 376 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 996 1 371 376 375 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 997 3 371 376 379 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 998 3 375 376 379 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 999 1 381 380 385 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1000 2 13 380 381 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1001 2 13 380 385 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1002 1 380 381 382 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1003 3 380 381 386 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1004 3 382 381 386 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1005 1 381 382 383 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1006 2 189 382 381 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1007 2 189 382 383 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1008 1 382 383 384 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1009 3 382 383 387 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1010 3 384 383 387 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1011 1 383 384 385 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1012 2 331 384 383 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1013 2 331 384 385 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1014 1 380 385 384 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1015 3 380 385 388 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1016 3 384 385 388 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1017 4 390 389 393 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1018 4 390 389 396 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1019 4 390 389 399 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1020 4 390 389 402 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1021 5 393 389 396 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1022 5 393 389 399 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1023 5 393 389 402 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1024 5 396 389 399 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1025 5 396 389 402 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1026 5 399 389 402 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1027 4 389 390 391 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1028 4 389 390 394 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1029 4 389 390 397 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1030 4 389 390 400 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1031 5 391 390 394 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1032 5 391 390 397 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1033 5 391 390 400 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1034 5 394 390 397 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1035 5 394 390 400 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1036 5 397 390 400 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1037 6 392 391 390 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1038 7 391 392 393 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 1039 8 253 392 391 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 1040 8 253 392 393 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 1041 6 392 393 389 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1042 6 395 394 390 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1043 7 394 395 396 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 1044 8 51 395 394 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 1045 8 51 395 396 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 1046 6 395 396 389 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1047 6 398 397 390 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1048 7 397 398 399 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 1049 8 562 398 397 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 1050 8 562 398 399 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 1051 6 398 399 389 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1052 6 401 400 390 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1053 7 400 401 402 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 1054 8 602 401 400 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 1055 8 602 401 402 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 1056 6 401 402 389 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1057 4 404 403 407 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1058 4 404 403 410 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1059 4 404 403 413 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1060 4 404 403 416 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1061 5 407 403 410 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1062 5 407 403 413 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1063 5 407 403 416 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1064 5 410 403 413 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1065 5 410 403 416 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1066 5 413 403 416 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1067 4 403 404 405 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1068 4 403 404 408 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1069 4 403 404 411 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1070 4 403 404 414 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1071 5 405 404 408 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1072 5 405 404 411 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1073 5 405 404 414 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1074 5 408 404 411 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1075 5 408 404 414 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1076 5 411 404 414 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1077 6 406 405 404 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1078 7 405 406 407 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 1079 8 620 406 405 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 1080 8 620 406 407 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 1081 6 406 407 403 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1082 6 409 408 404 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1083 7 408 409 410 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 1084 8 580 409 408 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 1085 8 580 409 410 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 1086 6 409 410 403 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1087 6 412 411 404 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1088 7 411 412 413 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 1089 8 5 412 411 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 1090 8 5 412 413 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 1091 6 412 413 403 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1092 6 415 414 404 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1093 7 414 415 416 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 1094 8 209 415 414 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 1095 8 209 415 416 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 1096 6 415 416 403 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1097 4 418 417 421 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1098 4 418 417 424 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1099 4 418 417 427 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1100 4 418 417 430 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1101 5 421 417 424 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1102 5 421 417 427 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1103 5 421 417 430 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1104 5 424 417 427 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1105 5 424 417 430 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1106 5 427 417 430 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1107 4 417 418 419 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1108 4 417 418 422 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1109 4 417 418 425 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1110 4 417 418 428 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1111 5 419 418 422 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1112 5 419 418 425 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1113 5 419 418 428 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1114 5 422 418 425 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1115 5 422 418 428 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1116 5 425 418 428 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1117 6 420 419 418 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1118 7 419 420 421 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 1119 8 573 420 419 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 1120 8 573 420 421 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 1121 6 420 421 417 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1122 6 423 422 418 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1123 7 422 423 424 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 1124 8 607 423 422 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 1125 8 607 423 424 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 1126 6 423 424 417 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1127 6 426 425 418 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1128 7 425 426 427 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 1129 8 232 426 425 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 1130 8 232 426 427 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 1131 6 426 427 417 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1132 6 429 428 418 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1133 7 428 429 430 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 1134 8 28 429 428 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 1135 8 28 429 430 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 1136 6 429 430 417 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1137 4 432 431 435 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1138 4 432 431 438 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1139 4 432 431 441 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1140 4 432 431 444 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1141 5 435 431 438 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1142 5 435 431 441 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1143 5 435 431 444 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1144 5 438 431 441 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1145 5 438 431 444 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1146 5 441 431 444 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1147 4 431 432 433 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1148 4 431 432 436 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1149 4 431 432 439 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1150 4 431 432 442 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1151 5 433 432 436 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1152 5 433 432 439 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1153 5 433 432 442 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1154 5 436 432 439 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1155 5 436 432 442 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1156 5 439 432 442 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1157 6 434 433 432 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1158 7 433 434 435 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 1159 8 278 434 433 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 1160 8 278 434 435 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 1161 6 434 435 431 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1162 6 437 436 432 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1163 7 436 437 438 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 1164 8 74 437 436 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 1165 8 74 437 438 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 1166 6 437 438 431 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1167 6 440 439 432 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1168 7 439 440 441 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 1169 8 553 440 439 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 1170 8 553 440 441 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 1171 6 440 441 431 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1172 6 443 442 432 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1173 7 442 443 444 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 1174 8 589 443 442 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 1175 8 589 443 444 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 1176 6 443 444 431 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1177 1 446 445 450 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1178 2 194 445 446 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1179 2 194 445 450 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1180 1 445 446 447 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1181 3 445 446 451 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1182 3 447 446 451 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1183 1 446 447 448 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1184 2 292 447 446 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1185 2 292 447 448 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1186 1 447 448 449 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1187 3 447 448 452 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1188 3 449 448 452 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1189 1 448 449 450 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1190 2 133 449 448 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1191 2 133 449 450 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1192 1 445 450 449 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1193 3 445 450 453 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1194 3 449 450 453 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1195 1 455 454 459 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1196 2 152 454 455 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1197 2 152 454 459 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1198 1 454 455 456 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1199 3 454 455 460 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1200 3 456 455 460 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1201 1 455 456 457 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1202 2 138 456 455 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1203 2 138 456 457 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1204 1 456 457 458 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1205 3 456 457 461 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1206 3 458 457 461 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1207 1 457 458 459 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1208 2 263 458 457 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1209 2 263 458 459 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1210 1 454 459 458 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1211 3 454 459 462 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1212 3 458 459 462 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1213 1 464 463 468 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1214 2 105 463 464 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1215 2 105 463 468 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1216 1 463 464 465 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1217 3 463 464 469 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1218 3 465 464 469 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1219 1 464 465 466 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1220 2 119 465 464 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1221 2 119 465 466 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1222 1 465 466 467 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1223 3 465 466 470 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1224 3 467 466 470 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1225 1 466 467 468 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1226 2 246 467 466 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1227 2 246 467 468 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1228 1 463 468 467 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1229 3 463 468 471 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1230 3 467 468 471 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1231 1 473 472 477 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1232 2 223 472 473 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1233 2 223 472 477 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1234 1 472 473 474 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1235 3 472 473 478 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1236 3 474 473 478 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1237 1 473 474 475 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1238 2 186 474 473 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1239 2 186 474 475 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1240 1 474 475 476 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1241 3 474 475 479 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1242 3 476 475 479 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1243 1 475 476 477 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1244 2 175 476 475 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1245 2 175 476 477 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1246 1 472 477 476 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1247 3 472 477 480 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1248 3 476 477 480 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1249 1 482 481 486 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1250 2 243 481 482 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1251 2 243 481 486 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1252 1 481 482 483 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1253 3 481 482 487 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1254 3 483 482 487 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1255 1 482 483 484 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1256 2 147 483 482 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1257 2 147 483 484 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1258 1 483 484 485 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1259 3 483 484 488 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1260 3 485 484 488 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1261 1 484 485 486 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1262 2 183 485 484 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1263 2 183 485 486 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1264 1 481 486 485 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1265 3 481 486 489 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1266 3 485 486 489 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1267 1 491 490 495 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1268 2 161 490 491 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1269 2 161 490 495 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1270 1 490 491 492 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1271 3 490 491 496 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1272 3 492 491 496 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1273 1 491 492 493 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1274 2 289 492 491 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1275 2 289 492 493 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1276 1 492 493 494 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1277 3 492 493 497 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1278 3 494 493 497 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1279 1 493 494 495 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1280 2 166 494 493 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1281 2 166 494 495 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1282 1 490 495 494 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1283 3 490 495 498 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1284 3 494 495 498 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1285 1 500 499 504 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1286 2 96 499 500 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1287 2 96 499 504 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1288 1 499 500 501 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1289 3 499 500 505 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1290 3 501 500 505 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1291 1 500 501 502 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1292 2 220 501 500 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1293 2 220 501 502 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1294 1 501 502 503 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1295 3 501 502 506 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1296 3 503 502 506 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1297 1 502 503 504 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1298 2 203 503 502 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1299 2 203 503 504 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1300 1 499 504 503 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1301 3 499 504 507 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1302 3 503 504 507 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1303 1 509 508 513 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1304 2 110 508 509 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1305 2 110 508 513 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1306 1 508 509 510 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1307 3 508 509 514 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1308 3 510 509 514 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1309 1 509 510 511 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1310 2 124 510 509 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1311 2 124 510 511 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1312 1 510 511 512 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1313 3 510 511 515 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1314 3 512 511 515 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1315 1 511 512 513 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1316 2 272 512 511 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1317 2 272 512 513 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1318 1 508 513 512 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1319 3 508 513 516 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1320 3 512 513 516 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1321 1 518 517 522 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1322 2 180 517 518 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1323 2 180 517 522 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1324 1 517 518 519 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1325 3 517 518 523 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1326 3 519 518 523 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1327 1 518 519 520 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1328 2 317 519 518 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1329 2 317 519 520 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1330 1 519 520 521 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1331 3 519 520 524 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1332 3 521 520 524 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1333 1 520 521 522 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1334 2 36 521 520 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1335 2 36 521 522 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1336 1 517 522 521 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1337 3 517 522 525 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1338 3 521 522 525 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1339 1 527 526 531 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1340 2 334 526 527 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1341 2 334 526 531 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1342 1 526 527 528 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1343 3 526 527 532 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1344 3 528 527 532 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1345 1 527 528 529 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1346 2 85 528 527 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1347 2 85 528 529 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1348 1 528 529 530 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1349 3 528 529 533 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1350 3 530 529 533 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1351 1 529 530 531 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1352 2 158 530 529 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1353 2 158 530 531 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1354 1 526 531 530 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1355 3 526 531 534 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1356 3 530 531 534 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1357 1 536 535 540 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1358 2 345 535 536 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1359 2 345 535 540 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1360 1 535 536 537 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1361 3 535 536 541 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1362 3 537 536 541 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1363 1 536 537 538 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1364 2 22 537 536 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1365 2 22 537 538 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1366 1 537 538 539 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1367 3 537 538 542 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1368 3 539 538 542 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1369 1 538 539 540 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1370 2 99 539 538 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1371 2 99 539 540 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1372 1 535 540 539 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1373 3 535 540 543 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1374 3 539 540 543 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1375 1 545 544 549 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1376 2 127 544 545 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1377 2 127 544 549 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1378 1 544 545 546 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1379 3 544 545 550 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1380 3 546 545 550 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1381 1 545 546 547 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1382 2 300 546 545 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1383 2 300 546 547 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1384 1 546 547 548 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1385 3 546 547 551 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1386 3 548 547 551 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1387 1 547 548 549 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1388 2 62 548 547 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1389 2 62 548 549 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1390 1 544 549 548 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1391 3 544 549 552 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1392 3 548 549 552 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1393 1 554 553 558 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1394 2 440 553 554 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1395 2 440 553 558 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1396 1 553 554 555 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1397 3 553 554 559 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1398 3 555 554 559 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1399 1 554 555 556 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1400 2 295 555 554 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1401 2 295 555 556 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1402 1 555 556 557 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1403 3 555 556 560 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1404 3 557 556 560 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1405 1 556 557 558 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1406 2 314 557 556 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1407 2 314 557 558 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1408 1 553 558 557 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1409 3 553 558 561 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1410 3 557 558 561 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1411 1 563 562 567 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1412 2 398 562 563 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1413 2 398 562 567 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1414 1 562 563 564 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1415 3 562 563 568 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1416 3 564 563 568 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1417 1 563 564 565 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1418 2 342 564 563 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1419 2 342 564 565 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1420 1 564 565 566 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1421 3 564 565 569 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1422 3 566 565 569 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1423 1 565 566 567 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1424 2 266 566 565 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1425 2 266 566 567 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1426 1 562 567 566 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1427 3 562 567 570 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1428 3 566 567 570 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1429 1 572 571 576 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1430 2 337 571 572 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1431 2 337 571 576 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1432 1 571 572 573 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1433 3 571 572 577 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1434 3 573 572 577 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1435 1 572 573 574 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1436 2 420 573 572 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1437 2 420 573 574 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1438 1 573 574 575 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1439 3 573 574 578 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1440 3 575 574 578 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1441 1 574 575 576 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1442 2 249 575 574 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1443 2 249 575 576 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1444 1 571 576 575 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1445 3 571 576 579 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1446 3 575 576 579 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1447 1 581 580 585 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1448 2 409 580 581 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1449 2 409 580 585 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1450 1 580 581 582 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1451 3 580 581 586 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1452 3 582 581 586 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1453 1 581 582 583 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1454 2 303 582 581 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1455 2 303 582 583 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1456 1 582 583 584 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1457 3 582 583 587 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1458 3 584 583 587 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1459 1 583 584 585 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1460 2 226 584 583 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1461 2 226 584 585 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1462 1 580 585 584 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1463 3 580 585 588 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1464 3 584 585 588 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1465 1 590 589 594 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1466 2 443 589 590 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1467 2 443 589 594 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1468 1 589 590 591 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1469 3 589 590 595 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1470 3 591 590 595 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1471 1 590 591 592 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1472 2 91 591 590 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1473 2 91 591 592 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1474 1 591 592 593 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1475 3 591 592 596 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1476 3 593 592 596 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1477 1 592 593 594 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1478 2 144 593 592 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1479 2 144 593 594 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1480 1 589 594 593 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1481 3 589 594 597 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1482 3 593 594 597 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1483 1 599 598 603 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1484 2 200 598 599 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1485 2 200 598 603 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1486 1 598 599 600 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1487 3 598 599 604 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1488 3 600 599 604 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1489 1 599 600 601 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1490 2 68 600 599 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1491 2 68 600 601 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1492 1 600 601 602 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1493 3 600 601 605 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1494 3 602 601 605 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1495 1 601 602 603 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1496 2 401 602 601 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1497 2 401 602 603 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1498 1 598 603 602 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1499 3 598 603 606 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1500 3 602 603 606 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1501 1 608 607 612 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1502 2 423 607 608 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1503 2 423 607 612 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1504 1 607 608 609 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1505 3 607 608 613 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1506 3 609 608 613 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1507 1 608 609 610 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1508 2 42 609 608 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1509 2 42 609 610 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1510 1 609 610 611 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1511 3 609 610 614 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1512 3 611 610 614 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1513 1 610 611 612 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1514 2 169 611 610 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1515 2 169 611 612 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1516 1 607 612 611 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1517 3 607 612 615 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1518 3 611 612 615 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1519 1 617 616 621 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1520 2 113 616 617 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1521 2 113 616 621 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1522 1 616 617 618 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1523 3 616 617 622 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1524 3 618 617 622 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1525 1 617 618 619 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1526 2 16 618 617 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1527 2 16 618 619 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1528 1 618 619 620 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1529 3 618 619 623 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1530 3 620 619 623 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1531 1 619 620 621 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1532 2 406 620 619 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1533 2 406 620 621 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1534 1 616 621 620 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1535 3 616 621 624 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1536 3 620 621 624 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + +Dihedrals + + 1 1 6 1 2 3 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2 2 6 1 2 7 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 3 3 240 1 2 3 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 4 4 240 1 2 7 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 5 1 2 1 6 5 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 6 2 2 1 6 9 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 7 3 240 1 6 5 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 8 4 240 1 6 9 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 9 5 2 1 240 239 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 10 5 2 1 240 241 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 11 5 6 1 240 239 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 12 5 6 1 240 241 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 13 1 1 2 3 4 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 14 3 1 2 3 351 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 15 2 7 2 3 4 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 16 4 7 2 3 351 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 17 1 2 3 4 5 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 18 2 2 3 4 8 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 19 3 351 3 4 5 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 20 4 351 3 4 8 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 21 5 2 3 351 350 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 22 5 2 3 351 352 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 23 5 4 3 351 350 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 24 5 4 3 351 352 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 25 1 3 4 5 6 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 26 3 3 4 5 412 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 27 2 8 4 5 6 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 28 4 8 4 5 412 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 29 1 4 5 6 1 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 30 2 4 5 6 9 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 31 3 412 5 6 1 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 32 4 412 5 6 9 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 33 5 4 5 412 411 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 34 5 4 5 412 413 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 35 5 6 5 412 411 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 36 5 6 5 412 413 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 37 6 14 10 11 12 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 38 6 14 10 11 15 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 39 6 14 10 11 18 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 40 6 14 10 11 21 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 41 6 17 10 11 12 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 42 6 17 10 11 15 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 43 6 17 10 11 18 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 44 6 17 10 11 21 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 45 6 20 10 11 12 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 46 6 20 10 11 15 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 47 6 20 10 11 18 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 48 6 20 10 11 21 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 49 6 23 10 11 12 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 50 6 23 10 11 15 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 51 6 23 10 11 18 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 52 6 23 10 11 21 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 53 7 11 10 14 13 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 54 8 17 10 14 13 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 55 8 20 10 14 13 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 56 8 23 10 14 13 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 57 7 11 10 17 16 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 58 8 14 10 17 16 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 59 8 20 10 17 16 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 60 8 23 10 17 16 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 61 7 11 10 20 19 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 62 8 14 10 20 19 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 63 8 17 10 20 19 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 64 8 23 10 20 19 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 65 7 11 10 23 22 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 66 8 14 10 23 22 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 67 8 17 10 23 22 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 68 8 20 10 23 22 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 69 7 10 11 12 13 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 70 8 15 11 12 13 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 71 8 18 11 12 13 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 72 8 21 11 12 13 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 73 7 10 11 15 16 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 74 8 12 11 15 16 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 75 8 18 11 15 16 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 76 8 21 11 15 16 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 77 7 10 11 18 19 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 78 8 12 11 18 19 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 79 8 15 11 18 19 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 80 8 21 11 18 19 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 81 7 10 11 21 22 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 82 8 12 11 21 22 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 83 8 15 11 21 22 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 84 8 18 11 21 22 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 85 9 11 12 13 14 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 86 10 11 12 13 380 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 87 9 12 13 14 10 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 88 10 380 13 14 10 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 89 5 12 13 380 381 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 90 5 12 13 380 385 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 91 5 14 13 380 381 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 92 5 14 13 380 385 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 93 9 11 15 16 17 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 94 10 11 15 16 618 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 95 9 15 16 17 10 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 96 10 618 16 17 10 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 97 5 15 16 618 617 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 98 5 15 16 618 619 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 99 5 17 16 618 617 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 100 5 17 16 618 619 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 101 9 11 18 19 20 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 102 10 11 18 19 230 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 103 9 18 19 20 10 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 104 10 230 19 20 10 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 105 5 18 19 230 229 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 106 5 18 19 230 231 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 107 5 20 19 230 229 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 108 5 20 19 230 231 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 109 9 11 21 22 23 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 110 10 11 21 22 537 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 111 9 21 22 23 10 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 112 10 537 22 23 10 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 113 5 21 22 537 536 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 114 5 21 22 537 538 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 115 5 23 22 537 536 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 116 5 23 22 537 538 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 117 1 29 24 25 26 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 118 2 29 24 25 30 # 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130 3 24 25 26 323 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 131 2 30 25 26 27 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 132 4 30 25 26 323 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 133 1 25 26 27 28 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 134 2 25 26 27 31 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 135 3 323 26 27 28 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 136 4 323 26 27 31 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 137 5 25 26 323 322 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 138 5 25 26 323 324 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 139 5 27 26 323 322 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 140 5 27 26 323 324 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 141 1 26 27 28 29 # 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153 6 37 33 34 35 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 154 6 37 33 34 38 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 155 6 37 33 34 41 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 156 6 37 33 34 44 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 157 6 40 33 34 35 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 158 6 40 33 34 38 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 159 6 40 33 34 41 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 160 6 40 33 34 44 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 161 6 43 33 34 35 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 162 6 43 33 34 38 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 163 6 43 33 34 41 # 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('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 174 8 37 33 40 39 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 175 8 43 33 40 39 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 176 8 46 33 40 39 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 177 7 34 33 43 42 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 178 8 37 33 43 42 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 179 8 40 33 43 42 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 180 8 46 33 43 42 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 181 7 34 33 46 45 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 182 8 37 33 46 45 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 183 8 40 33 46 45 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 184 8 43 33 46 45 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 185 7 33 34 35 36 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 186 8 38 34 35 36 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 187 8 41 34 35 36 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 188 8 44 34 35 36 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 189 7 33 34 38 39 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 190 8 35 34 38 39 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 191 8 41 34 38 39 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 192 8 44 34 38 39 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 193 7 33 34 41 42 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 194 8 35 34 41 42 # 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('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 551 6 114 107 108 115 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 552 6 114 107 108 118 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 553 6 117 107 108 109 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 554 6 117 107 108 112 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 555 6 117 107 108 115 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 556 6 117 107 108 118 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 557 6 120 107 108 109 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 558 6 120 107 108 112 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 559 6 120 107 108 115 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 560 6 120 107 108 118 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 561 7 108 107 111 110 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 562 8 114 107 111 110 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 563 8 117 107 111 110 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 564 8 120 107 111 110 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 565 7 108 107 114 113 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 566 8 111 107 114 113 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 567 8 117 107 114 113 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 568 8 120 107 114 113 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 569 7 108 107 117 116 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 570 8 111 107 117 116 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 571 8 114 107 117 116 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 572 8 120 107 117 116 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 573 7 108 107 120 119 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 574 8 111 107 120 119 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 575 8 114 107 120 119 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 576 8 117 107 120 119 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 577 7 107 108 109 110 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 578 8 112 108 109 110 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 579 8 115 108 109 110 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 580 8 118 108 109 110 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 581 7 107 108 112 113 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 582 8 109 108 112 113 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 583 8 115 108 112 113 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 584 8 118 108 112 113 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 585 7 107 108 115 116 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 586 8 109 108 115 116 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 587 8 112 108 115 116 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 588 8 118 108 115 116 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 589 7 107 108 118 119 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 590 8 109 108 118 119 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 591 8 112 108 118 119 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 592 8 115 108 118 119 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 593 9 108 109 110 111 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 594 10 108 109 110 508 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 595 9 109 110 111 107 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 596 10 508 110 111 107 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 597 5 109 110 508 509 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 598 5 109 110 508 513 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 599 5 111 110 508 509 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 600 5 111 110 508 513 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 601 9 108 112 113 114 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 602 10 108 112 113 616 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 603 9 112 113 114 107 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 604 10 616 113 114 107 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 605 5 112 113 616 617 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 606 5 112 113 616 621 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 607 5 114 113 616 617 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 608 5 114 113 616 621 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 609 9 108 115 116 117 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 610 10 108 115 116 251 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 611 9 115 116 117 107 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 612 10 251 116 117 107 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 613 5 115 116 251 252 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 614 5 115 116 251 256 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 615 5 117 116 251 252 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 616 5 117 116 251 256 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 617 9 108 118 119 120 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 618 10 108 118 119 465 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 619 9 118 119 120 107 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 620 10 465 119 120 107 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 621 5 118 119 465 464 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 622 5 118 119 465 466 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 623 5 120 119 465 464 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 624 5 120 119 465 466 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 625 6 125 121 122 123 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 626 6 125 121 122 126 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 627 6 125 121 122 129 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 628 6 125 121 122 132 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 629 6 128 121 122 123 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 630 6 128 121 122 126 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 631 6 128 121 122 129 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 632 6 128 121 122 132 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 633 6 131 121 122 123 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 634 6 131 121 122 126 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 635 6 131 121 122 129 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 636 6 131 121 122 132 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 637 6 134 121 122 123 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 638 6 134 121 122 126 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 639 6 134 121 122 129 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 640 6 134 121 122 132 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 641 7 122 121 125 124 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 642 8 128 121 125 124 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 643 8 131 121 125 124 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 644 8 134 121 125 124 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 645 7 122 121 128 127 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 646 8 125 121 128 127 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 647 8 131 121 128 127 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 648 8 134 121 128 127 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 649 7 122 121 131 130 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 650 8 125 121 131 130 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 651 8 128 121 131 130 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 652 8 134 121 131 130 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 653 7 122 121 134 133 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 654 8 125 121 134 133 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 655 8 128 121 134 133 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 656 8 131 121 134 133 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 657 7 121 122 123 124 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 658 8 126 122 123 124 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 659 8 129 122 123 124 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 660 8 132 122 123 124 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 661 7 121 122 126 127 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 662 8 123 122 126 127 # 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126 127 128 121 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 684 10 544 127 128 121 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 685 5 126 127 544 545 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 686 5 126 127 544 549 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 687 5 128 127 544 545 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 688 5 128 127 544 549 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 689 9 122 129 130 131 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 690 10 122 129 130 355 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 691 9 129 130 131 121 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 692 10 355 130 131 121 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 693 5 129 130 355 354 # 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141 228 229 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 766 5 140 141 228 233 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 767 5 142 141 228 229 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 768 5 142 141 228 233 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 769 9 136 143 144 145 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 770 10 136 143 144 593 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 771 9 143 144 145 135 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 772 10 593 144 145 135 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 773 5 143 144 593 592 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 774 5 143 144 593 594 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 775 5 145 144 593 592 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 776 5 145 144 593 594 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 777 9 136 146 147 148 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 778 10 136 146 147 483 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 779 9 146 147 148 135 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 780 10 483 147 148 135 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 781 5 146 147 483 482 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 782 5 146 147 483 484 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 783 5 148 147 483 482 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 784 5 148 147 483 484 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 785 6 153 149 150 151 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 786 6 153 149 150 154 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 787 6 153 149 150 157 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 788 6 153 149 150 160 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 789 6 156 149 150 151 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 790 6 156 149 150 154 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 791 6 156 149 150 157 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 792 6 156 149 150 160 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 793 6 159 149 150 151 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 794 6 159 149 150 154 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 795 6 159 149 150 157 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 796 6 159 149 150 160 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 797 6 162 149 150 151 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 798 6 162 149 150 154 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 799 6 162 149 150 157 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 800 6 162 149 150 160 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 801 7 150 149 153 152 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 802 8 156 149 153 152 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 803 8 159 149 153 152 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 804 8 162 149 153 152 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 805 7 150 149 156 155 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 806 8 153 149 156 155 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 807 8 159 149 156 155 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 808 8 162 149 156 155 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 809 7 150 149 159 158 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 810 8 153 149 159 158 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 811 8 156 149 159 158 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 812 8 162 149 159 158 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 813 7 150 149 162 161 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 814 8 153 149 162 161 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 815 8 156 149 162 161 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 816 8 159 149 162 161 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 817 7 149 150 151 152 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 818 8 154 150 151 152 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 819 8 157 150 151 152 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 820 8 160 150 151 152 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 821 7 149 150 154 155 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 822 8 151 150 154 155 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 823 8 157 150 154 155 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 824 8 160 150 154 155 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 825 7 149 150 157 158 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 826 8 151 150 157 158 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 827 8 154 150 157 158 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 828 8 160 150 157 158 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 829 7 149 150 160 161 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 830 8 151 150 160 161 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 831 8 154 150 160 161 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 832 8 157 150 160 161 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 833 9 150 151 152 153 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 834 10 150 151 152 454 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 835 9 151 152 153 149 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 836 10 454 152 153 149 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 837 5 151 152 454 455 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 838 5 151 152 454 459 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 839 5 153 152 454 455 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 840 5 153 152 454 459 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 841 9 150 154 155 156 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 842 10 150 154 155 366 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 843 9 154 155 156 149 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 844 10 366 155 156 149 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 845 5 154 155 366 365 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 846 5 154 155 366 367 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 847 5 156 155 366 365 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 848 5 156 155 366 367 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 849 9 150 157 158 159 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 850 10 150 157 158 530 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 851 9 157 158 159 149 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 852 10 530 158 159 149 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 853 5 157 158 530 529 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 854 5 157 158 530 531 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 855 5 159 158 530 529 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 856 5 159 158 530 531 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 857 9 150 160 161 162 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 858 10 150 160 161 490 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 859 9 160 161 162 149 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 860 10 490 161 162 149 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 861 5 160 161 490 491 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 862 5 160 161 490 495 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 863 5 162 161 490 491 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 864 5 162 161 490 495 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 865 6 167 163 164 165 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 866 6 167 163 164 168 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 867 6 167 163 164 171 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 868 6 167 163 164 174 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 869 6 170 163 164 165 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 870 6 170 163 164 168 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 871 6 170 163 164 171 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 872 6 170 163 164 174 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 873 6 173 163 164 165 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 874 6 173 163 164 168 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 875 6 173 163 164 171 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 876 6 173 163 164 174 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 877 6 176 163 164 165 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 878 6 176 163 164 168 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 879 6 176 163 164 171 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 880 6 176 163 164 174 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 881 7 164 163 167 166 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 882 8 170 163 167 166 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 883 8 173 163 167 166 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 884 8 176 163 167 166 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 885 7 164 163 170 169 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 886 8 167 163 170 169 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 887 8 173 163 170 169 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 888 8 176 163 170 169 # 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('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 930 10 164 171 172 276 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 931 9 171 172 173 163 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 932 10 276 172 173 163 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 933 5 171 172 276 275 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 934 5 171 172 276 277 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 935 5 173 172 276 275 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 936 5 173 172 276 277 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 937 9 164 174 175 176 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 938 10 164 174 175 476 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 939 9 174 175 176 163 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 940 10 476 175 176 163 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 941 5 174 175 476 475 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 942 5 174 175 476 477 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 943 5 176 175 476 475 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 944 5 176 175 476 477 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 945 6 181 177 178 179 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 946 6 181 177 178 182 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 947 6 181 177 178 185 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 948 6 181 177 178 188 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 949 6 184 177 178 179 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 950 6 184 177 178 182 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 951 6 184 177 178 185 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 952 6 184 177 178 188 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 953 6 187 177 178 179 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 954 6 187 177 178 182 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 955 6 187 177 178 185 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 956 6 187 177 178 188 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 957 6 190 177 178 179 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 958 6 190 177 178 182 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 959 6 190 177 178 185 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 960 6 190 177 178 188 # 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1093 5 199 200 598 599 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1094 5 199 200 598 603 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1095 5 201 200 598 599 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1096 5 201 200 598 603 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1097 9 192 202 203 204 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1098 10 192 202 203 503 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1099 9 202 203 204 191 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1100 10 503 203 204 191 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1101 5 202 203 503 502 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1102 5 202 203 503 504 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1103 5 204 203 503 502 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1104 5 204 203 503 504 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1105 1 210 205 206 207 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1106 2 210 205 206 211 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1107 3 197 205 206 207 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1108 4 197 205 206 211 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1109 1 206 205 210 209 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1110 2 206 205 210 213 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1111 3 197 205 210 209 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1112 4 197 205 210 213 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1113 1 205 206 207 208 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1114 3 205 206 207 39 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1115 2 211 206 207 208 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1116 4 211 206 207 39 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1117 1 206 207 208 209 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1118 2 206 207 208 212 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1119 3 39 207 208 209 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1120 4 39 207 208 212 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1121 1 207 208 209 210 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1122 3 207 208 209 415 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1123 2 212 208 209 210 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1124 4 212 208 209 415 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1125 1 208 209 210 205 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1126 2 208 209 210 213 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1127 3 415 209 210 205 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1128 4 415 209 210 213 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1129 5 208 209 415 414 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1130 5 208 209 415 416 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1131 5 210 209 415 414 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1132 5 210 209 415 416 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1133 6 218 214 215 216 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1134 6 218 214 215 219 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1135 6 218 214 215 222 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1136 6 218 214 215 225 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1137 6 221 214 215 216 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1138 6 221 214 215 219 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1139 6 221 214 215 222 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1140 6 221 214 215 225 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1141 6 224 214 215 216 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1142 6 224 214 215 219 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1143 6 224 214 215 222 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1144 6 224 214 215 225 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1145 6 227 214 215 216 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1146 6 227 214 215 219 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1147 6 227 214 215 222 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1148 6 227 214 215 225 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1149 7 215 214 218 217 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1150 8 221 214 218 217 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1151 8 224 214 218 217 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1152 8 227 214 218 217 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1153 7 215 214 221 220 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1154 8 218 214 221 220 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1155 8 224 214 221 220 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1156 8 227 214 221 220 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1157 7 215 214 224 223 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1158 8 218 214 224 223 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1159 8 221 214 224 223 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1160 8 227 214 224 223 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1161 7 215 214 227 226 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1162 8 218 214 227 226 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1163 8 221 214 227 226 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1164 8 224 214 227 226 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1165 7 214 215 216 217 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1166 8 219 215 216 217 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1167 8 222 215 216 217 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1168 8 225 215 216 217 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1169 7 214 215 219 220 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1170 8 216 215 219 220 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1171 8 222 215 219 220 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1172 8 225 215 219 220 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1173 7 214 215 222 223 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1174 8 216 215 222 223 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1175 8 219 215 222 223 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1176 8 225 215 222 223 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1177 7 214 215 225 226 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1178 8 216 215 225 226 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1179 8 219 215 225 226 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1180 8 222 215 225 226 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1181 9 215 216 217 218 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1182 10 215 216 217 24 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1183 9 216 217 218 214 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1184 10 24 217 218 214 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1185 9 215 219 220 221 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1186 10 215 219 220 501 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1187 9 219 220 221 214 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1188 10 501 220 221 214 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1189 5 219 220 501 500 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1190 5 219 220 501 502 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1191 5 221 220 501 500 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1192 5 221 220 501 502 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1193 9 215 222 223 224 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1194 10 215 222 223 472 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1195 9 222 223 224 214 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1196 10 472 223 224 214 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1197 5 222 223 472 473 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1198 5 222 223 472 477 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1199 5 224 223 472 473 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1200 5 224 223 472 477 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1201 9 215 225 226 227 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1202 10 215 225 226 584 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1203 9 225 226 227 214 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1204 10 584 226 227 214 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1205 5 225 226 584 583 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1206 5 225 226 584 585 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1207 5 227 226 584 583 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1208 5 227 226 584 585 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1209 1 233 228 229 230 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1210 2 233 228 229 234 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1211 3 141 228 229 230 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1212 4 141 228 229 234 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1213 1 229 228 233 232 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1214 2 229 228 233 236 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1215 3 141 228 233 232 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1216 4 141 228 233 236 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1217 1 228 229 230 231 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1218 3 228 229 230 19 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1219 2 234 229 230 231 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1220 4 234 229 230 19 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1221 1 229 230 231 232 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1222 2 229 230 231 235 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1223 3 19 230 231 232 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1224 4 19 230 231 235 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1225 1 230 231 232 233 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1226 3 230 231 232 426 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1227 2 235 231 232 233 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1228 4 235 231 232 426 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1229 1 231 232 233 228 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1230 2 231 232 233 236 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1231 3 426 232 233 228 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1232 4 426 232 233 236 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1233 5 231 232 426 425 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1234 5 231 232 426 427 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1235 5 233 232 426 425 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1236 5 233 232 426 427 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1237 6 241 237 238 239 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1238 6 241 237 238 242 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1239 6 241 237 238 245 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1240 6 241 237 238 248 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1241 6 244 237 238 239 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1242 6 244 237 238 242 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1243 6 244 237 238 245 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1244 6 244 237 238 248 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1245 6 247 237 238 239 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1246 6 247 237 238 242 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1247 6 247 237 238 245 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1248 6 247 237 238 248 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1249 6 250 237 238 239 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1250 6 250 237 238 242 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1251 6 250 237 238 245 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1252 6 250 237 238 248 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1253 7 238 237 241 240 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1254 8 244 237 241 240 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1255 8 247 237 241 240 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1256 8 250 237 241 240 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1257 7 238 237 244 243 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1258 8 241 237 244 243 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1259 8 247 237 244 243 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1260 8 250 237 244 243 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1261 7 238 237 247 246 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1262 8 241 237 247 246 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1263 8 244 237 247 246 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1264 8 250 237 247 246 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1265 7 238 237 250 249 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1266 8 241 237 250 249 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1267 8 244 237 250 249 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1268 8 247 237 250 249 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1269 7 237 238 239 240 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1270 8 242 238 239 240 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1271 8 245 238 239 240 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1272 8 248 238 239 240 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1273 7 237 238 242 243 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1274 8 239 238 242 243 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1275 8 245 238 242 243 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1276 8 248 238 242 243 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1277 7 237 238 245 246 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1278 8 239 238 245 246 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1279 8 242 238 245 246 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1280 8 248 238 245 246 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1281 7 237 238 248 249 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1282 8 239 238 248 249 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1283 8 242 238 248 249 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1284 8 245 238 248 249 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1285 9 238 239 240 241 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1286 10 238 239 240 1 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1287 9 239 240 241 237 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1288 10 1 240 241 237 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1289 9 238 242 243 244 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1290 10 238 242 243 481 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1291 9 242 243 244 237 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1292 10 481 243 244 237 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1293 5 242 243 481 482 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1294 5 242 243 481 486 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1295 5 244 243 481 482 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1296 5 244 243 481 486 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1297 9 238 245 246 247 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1298 10 238 245 246 467 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1299 9 245 246 247 237 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1300 10 467 246 247 237 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1301 5 245 246 467 466 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1302 5 245 246 467 468 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1303 5 247 246 467 466 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1304 5 247 246 467 468 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1305 9 238 248 249 250 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1306 10 238 248 249 575 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1307 9 248 249 250 237 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1308 10 575 249 250 237 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1309 5 248 249 575 574 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1310 5 248 249 575 576 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1311 5 250 249 575 574 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1312 5 250 249 575 576 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1313 1 256 251 252 253 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1314 2 256 251 252 257 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1315 3 116 251 252 253 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1316 4 116 251 252 257 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1317 1 252 251 256 255 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1318 2 252 251 256 259 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1319 3 116 251 256 255 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1320 4 116 251 256 259 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1321 1 251 252 253 254 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1322 3 251 252 253 392 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1323 2 257 252 253 254 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1324 4 257 252 253 392 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1325 1 252 253 254 255 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1326 2 252 253 254 258 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1327 3 392 253 254 255 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1328 4 392 253 254 258 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1329 5 252 253 392 391 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1330 5 252 253 392 393 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1331 5 254 253 392 391 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1332 5 254 253 392 393 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1333 1 253 254 255 256 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1334 3 253 254 255 82 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1335 2 258 254 255 256 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1336 4 258 254 255 82 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1337 1 254 255 256 251 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1338 2 254 255 256 259 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1339 3 82 255 256 251 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1340 4 82 255 256 259 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1341 6 264 260 261 262 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1342 6 264 260 261 265 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1343 6 264 260 261 268 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1344 6 264 260 261 271 # 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('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1438 2 277 278 279 282 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1439 3 434 278 279 274 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1440 4 434 278 279 282 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1441 5 277 278 434 433 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1442 5 277 278 434 435 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1443 5 279 278 434 433 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1444 5 279 278 434 435 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1445 6 287 283 284 285 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1446 6 287 283 284 288 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1447 6 287 283 284 291 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1448 6 287 283 284 294 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1449 6 290 283 284 285 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1450 6 290 283 284 288 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1451 6 290 283 284 291 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1452 6 290 283 284 294 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1453 6 293 283 284 285 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1454 6 293 283 284 288 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1455 6 293 283 284 291 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1456 6 293 283 284 294 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1457 6 296 283 284 285 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1458 6 296 283 284 288 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1459 6 296 283 284 291 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1460 6 296 283 284 294 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1461 7 284 283 287 286 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1462 8 290 283 287 286 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1463 8 293 283 287 286 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1464 8 296 283 287 286 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1465 7 284 283 290 289 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1466 8 287 283 290 289 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1467 8 293 283 290 289 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1468 8 296 283 290 289 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1469 7 284 283 293 292 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1470 8 287 283 293 292 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1471 8 290 283 293 292 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1472 8 296 283 293 292 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1473 7 284 283 296 295 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1474 8 287 283 296 295 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1475 8 290 283 296 295 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1476 8 293 283 296 295 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1477 7 283 284 285 286 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1478 8 288 284 285 286 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1479 8 291 284 285 286 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1480 8 294 284 285 286 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1481 7 283 284 288 289 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1482 8 285 284 288 289 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1483 8 291 284 288 289 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1484 8 294 284 288 289 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1485 7 283 284 291 292 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1486 8 285 284 291 292 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1487 8 288 284 291 292 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1488 8 294 284 291 292 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1489 7 283 284 294 295 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1490 8 285 284 294 295 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1491 8 288 284 294 295 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1492 8 291 284 294 295 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1493 9 284 285 286 287 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1494 10 284 285 286 49 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1495 9 285 286 287 283 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1496 10 49 286 287 283 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1497 9 284 288 289 290 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1498 10 284 288 289 492 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1499 9 288 289 290 283 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1500 10 492 289 290 283 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1501 5 288 289 492 491 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1502 5 288 289 492 493 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1503 5 290 289 492 491 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1504 5 290 289 492 493 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1505 9 284 291 292 293 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1506 10 284 291 292 447 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1507 9 291 292 293 283 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1508 10 447 292 293 283 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1509 5 291 292 447 446 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1510 5 291 292 447 448 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1511 5 293 292 447 446 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1512 5 293 292 447 448 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1513 9 284 294 295 296 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1514 10 284 294 295 555 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1515 9 294 295 296 283 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1516 10 555 295 296 283 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1517 5 294 295 555 554 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1518 5 294 295 555 556 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1519 5 296 295 555 554 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1520 5 296 295 555 556 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1521 6 301 297 298 299 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1522 6 301 297 298 302 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1523 6 301 297 298 305 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1524 6 301 297 298 308 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1525 6 304 297 298 299 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1526 6 304 297 298 302 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1527 6 304 297 298 305 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1528 6 304 297 298 308 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1529 6 307 297 298 299 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1530 6 307 297 298 302 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1531 6 307 297 298 305 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1532 6 307 297 298 308 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1533 6 310 297 298 299 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1534 6 310 297 298 302 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1535 6 310 297 298 305 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1536 6 310 297 298 308 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1537 7 298 297 301 300 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1538 8 304 297 301 300 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1539 8 307 297 301 300 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1540 8 310 297 301 300 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1541 7 298 297 304 303 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1542 8 301 297 304 303 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1543 8 307 297 304 303 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1544 8 310 297 304 303 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1545 7 298 297 307 306 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1546 8 301 297 307 306 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1547 8 304 297 307 306 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1548 8 310 297 307 306 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1549 7 298 297 310 309 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1550 8 301 297 310 309 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1551 8 304 297 310 309 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1552 8 307 297 310 309 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1553 7 297 298 299 300 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1554 8 302 298 299 300 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1555 8 305 298 299 300 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1556 8 308 298 299 300 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1557 7 297 298 302 303 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1558 8 299 298 302 303 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1559 8 305 298 302 303 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1560 8 308 298 302 303 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1561 7 297 298 305 306 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1562 8 299 298 305 306 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1563 8 302 298 305 306 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1564 8 308 298 305 306 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1565 7 297 298 308 309 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1566 8 299 298 308 309 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1567 8 302 298 308 309 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1568 8 305 298 308 309 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1569 9 298 299 300 301 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1570 10 298 299 300 546 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1571 9 299 300 301 297 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1572 10 546 300 301 297 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1573 5 299 300 546 545 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1574 5 299 300 546 547 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1575 5 301 300 546 545 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1576 5 301 300 546 547 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1577 9 298 302 303 304 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1578 10 298 302 303 582 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1579 9 302 303 304 297 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1580 10 582 303 304 297 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1581 5 302 303 582 581 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1582 5 302 303 582 583 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1583 5 304 303 582 581 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1584 5 304 303 582 583 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1585 9 298 305 306 307 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1586 10 298 305 306 47 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1587 9 305 306 307 297 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1588 10 47 306 307 297 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1589 9 298 308 309 310 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) 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('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1601 6 318 311 312 313 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1602 6 318 311 312 316 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1603 6 318 311 312 319 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1604 6 318 311 312 322 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1605 6 321 311 312 313 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1606 6 321 311 312 316 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1607 6 321 311 312 319 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1608 6 321 311 312 322 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1609 6 324 311 312 313 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1610 6 324 311 312 316 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1611 6 324 311 312 319 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1612 6 324 311 312 322 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1613 7 312 311 315 314 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1614 8 318 311 315 314 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1615 8 321 311 315 314 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1616 8 324 311 315 314 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1617 7 312 311 318 317 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1618 8 315 311 318 317 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1619 8 321 311 318 317 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1620 8 324 311 318 317 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1621 7 312 311 321 320 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1622 8 315 311 321 320 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1623 8 318 311 321 320 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1624 8 324 311 321 320 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1625 7 312 311 324 323 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1626 8 315 311 324 323 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1627 8 318 311 324 323 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1628 8 321 311 324 323 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1629 7 311 312 313 314 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1630 8 316 312 313 314 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1631 8 319 312 313 314 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1632 8 322 312 313 314 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1633 7 311 312 316 317 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1634 8 313 312 316 317 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1635 8 319 312 316 317 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1636 8 322 312 316 317 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1637 7 311 312 319 320 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1638 8 313 312 319 320 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1639 8 316 312 319 320 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1640 8 322 312 319 320 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1641 7 311 312 322 323 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1642 8 313 312 322 323 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1643 8 316 312 322 323 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1644 8 319 312 322 323 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1645 9 312 313 314 315 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1646 10 312 313 314 557 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1647 9 313 314 315 311 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1648 10 557 314 315 311 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1649 5 313 314 557 556 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1650 5 313 314 557 558 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1651 5 315 314 557 556 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1652 5 315 314 557 558 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1653 9 312 316 317 318 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1654 10 312 316 317 519 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1655 9 316 317 318 311 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1656 10 519 317 318 311 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1657 5 316 317 519 518 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1658 5 316 317 519 520 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1659 5 318 317 519 518 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1660 5 318 317 519 520 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1661 9 312 319 320 321 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1662 10 312 319 320 362 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1663 9 319 320 321 311 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1664 10 362 320 321 311 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1665 5 319 320 362 363 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1666 5 319 320 362 367 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1667 5 321 320 362 363 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1668 5 321 320 362 367 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1669 9 312 322 323 324 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1670 10 312 322 323 26 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1671 9 322 323 324 311 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1672 10 26 323 324 311 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1673 6 329 325 326 327 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1674 6 329 325 326 330 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1675 6 329 325 326 333 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1676 6 329 325 326 336 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1677 6 332 325 326 327 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1678 6 332 325 326 330 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1679 6 332 325 326 333 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1680 6 332 325 326 336 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1681 6 335 325 326 327 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1682 6 335 325 326 330 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1683 6 335 325 326 333 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1684 6 335 325 326 336 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1685 6 338 325 326 327 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1686 6 338 325 326 330 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1687 6 338 325 326 333 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1688 6 338 325 326 336 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1689 7 326 325 329 328 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1690 8 332 325 329 328 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1691 8 335 325 329 328 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1692 8 338 325 329 328 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1693 7 326 325 332 331 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1694 8 329 325 332 331 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1695 8 335 325 332 331 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1696 8 338 325 332 331 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1697 7 326 325 335 334 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1698 8 329 325 335 334 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1699 8 332 325 335 334 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1700 8 338 325 335 334 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1701 7 326 325 338 337 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1702 8 329 325 338 337 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1703 8 332 325 338 337 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1704 8 335 325 338 337 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1705 7 325 326 327 328 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1706 8 330 326 327 328 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1707 8 333 326 327 328 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1708 8 336 326 327 328 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1709 7 325 326 330 331 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1710 8 327 326 330 331 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1711 8 333 326 330 331 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1712 8 336 326 330 331 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1713 7 325 326 333 334 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1714 8 327 326 333 334 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1715 8 330 326 333 334 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1716 8 336 326 333 334 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1717 7 325 326 336 337 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1718 8 327 326 336 337 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1719 8 330 326 336 337 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1720 8 333 326 336 337 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1721 9 326 327 328 329 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1722 10 326 327 328 70 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1723 9 327 328 329 325 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1724 10 70 328 329 325 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1725 9 326 330 331 332 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1726 10 326 330 331 384 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1727 9 330 331 332 325 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1728 10 384 331 332 325 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1729 5 330 331 384 383 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1730 5 330 331 384 385 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1731 5 332 331 384 383 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1732 5 332 331 384 385 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1733 9 326 333 334 335 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1734 10 326 333 334 526 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1735 9 333 334 335 325 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1736 10 526 334 335 325 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1737 5 333 334 526 527 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1738 5 333 334 526 531 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1739 5 335 334 526 527 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1740 5 335 334 526 531 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1741 9 326 336 337 338 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1742 10 326 336 337 571 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1743 9 336 337 338 325 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1744 10 571 337 338 325 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1745 5 336 337 571 572 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1746 5 336 337 571 576 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1747 5 338 337 571 572 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1748 5 338 337 571 576 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1749 6 343 339 340 341 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1750 6 343 339 340 344 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1751 6 343 339 340 347 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1752 6 343 339 340 350 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1753 6 346 339 340 341 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1754 6 346 339 340 344 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1755 6 346 339 340 347 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1756 6 346 339 340 350 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1757 6 349 339 340 341 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1758 6 349 339 340 344 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1759 6 349 339 340 347 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1760 6 349 339 340 350 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1761 6 352 339 340 341 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1762 6 352 339 340 344 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1763 6 352 339 340 347 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1764 6 352 339 340 350 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1765 7 340 339 343 342 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1766 8 346 339 343 342 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1767 8 349 339 343 342 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1768 8 352 339 343 342 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1769 7 340 339 346 345 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1770 8 343 339 346 345 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1771 8 349 339 346 345 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1772 8 352 339 346 345 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1773 7 340 339 349 348 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1774 8 343 339 349 348 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1775 8 346 339 349 348 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1776 8 352 339 349 348 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1777 7 340 339 352 351 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1778 8 343 339 352 351 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1779 8 346 339 352 351 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1780 8 349 339 352 351 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1781 7 339 340 341 342 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1782 8 344 340 341 342 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1783 8 347 340 341 342 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1784 8 350 340 341 342 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1785 7 339 340 344 345 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1786 8 341 340 344 345 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1787 8 347 340 344 345 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1788 8 350 340 344 345 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1789 7 339 340 347 348 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1790 8 341 340 347 348 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1791 8 344 340 347 348 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1792 8 350 340 347 348 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1793 7 339 340 350 351 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1794 8 341 340 350 351 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1795 8 344 340 350 351 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1796 8 347 340 350 351 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1797 9 340 341 342 343 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1798 10 340 341 342 564 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1799 9 341 342 343 339 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1800 10 564 342 343 339 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1801 5 341 342 564 563 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1802 5 341 342 564 565 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1803 5 343 342 564 563 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1804 5 343 342 564 565 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1805 9 340 344 345 346 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1806 10 340 344 345 535 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1807 9 344 345 346 339 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1808 10 535 345 346 339 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1809 5 344 345 535 536 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1810 5 344 345 535 540 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1811 5 346 345 535 536 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1812 5 346 345 535 540 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1813 9 340 347 348 349 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1814 10 340 347 348 353 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1815 9 347 348 349 339 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1816 10 353 348 349 339 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1817 5 347 348 353 354 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1818 5 347 348 353 358 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1819 5 349 348 353 354 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1820 5 349 348 353 358 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1821 9 340 350 351 352 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1822 10 340 350 351 3 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1823 9 350 351 352 339 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1824 10 3 351 352 339 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1825 1 358 353 354 355 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1826 2 358 353 354 359 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1827 3 348 353 354 355 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1828 4 348 353 354 359 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1829 1 354 353 358 357 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1830 2 354 353 358 361 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1831 3 348 353 358 357 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1832 4 348 353 358 361 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1833 1 353 354 355 356 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1834 3 353 354 355 130 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1835 2 359 354 355 356 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1836 4 359 354 355 130 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1837 1 354 355 356 357 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1838 2 354 355 356 360 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1839 3 130 355 356 357 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1840 4 130 355 356 360 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1841 1 355 356 357 358 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1842 3 355 356 357 88 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1843 2 360 356 357 358 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1844 4 360 356 357 88 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1845 1 356 357 358 353 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1846 2 356 357 358 361 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1847 3 88 357 358 353 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1848 4 88 357 358 361 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1849 1 367 362 363 364 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1850 2 367 362 363 368 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1851 3 320 362 363 364 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1852 4 320 362 363 368 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1853 1 363 362 367 366 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1854 2 363 362 367 370 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1855 3 320 362 367 366 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1856 4 320 362 367 370 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1857 1 362 363 364 365 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1858 3 362 363 364 65 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1859 2 368 363 364 365 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1860 4 368 363 364 65 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1861 1 363 364 365 366 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1862 2 363 364 365 369 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1863 3 65 364 365 366 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1864 4 65 364 365 369 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1865 1 364 365 366 367 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1866 3 364 365 366 155 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1867 2 369 365 366 367 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1868 4 369 365 366 155 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1869 1 365 366 367 362 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1870 2 365 366 367 370 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1871 3 155 366 367 362 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1872 4 155 366 367 370 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1873 1 376 371 372 373 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1874 2 376 371 372 377 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1875 3 309 371 372 373 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1876 4 309 371 372 377 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1877 1 372 371 376 375 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1878 2 372 371 376 379 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1879 3 309 371 376 375 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1880 4 309 371 376 379 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1881 1 371 372 373 374 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1882 3 371 372 373 45 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1883 2 377 372 373 374 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1884 4 377 372 373 45 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1885 1 372 373 374 375 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1886 2 372 373 374 378 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1887 3 45 373 374 375 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1888 4 45 373 374 378 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1889 1 373 374 375 376 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1890 3 373 374 375 102 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1891 2 378 374 375 376 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1892 4 378 374 375 102 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1893 1 374 375 376 371 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1894 2 374 375 376 379 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1895 3 102 375 376 371 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1896 4 102 375 376 379 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1897 1 385 380 381 382 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1898 2 385 380 381 386 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1899 3 13 380 381 382 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1900 4 13 380 381 386 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1901 1 381 380 385 384 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1902 2 381 380 385 388 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1903 3 13 380 385 384 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1904 4 13 380 385 388 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1905 1 380 381 382 383 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1906 3 380 381 382 189 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1907 2 386 381 382 383 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1908 4 386 381 382 189 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1909 1 381 382 383 384 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1910 2 381 382 383 387 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1911 3 189 382 383 384 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1912 4 189 382 383 387 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1913 1 382 383 384 385 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1914 3 382 383 384 331 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1915 2 387 383 384 385 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1916 4 387 383 384 331 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1917 1 383 384 385 380 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1918 2 383 384 385 388 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1919 3 331 384 385 380 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1920 4 331 384 385 388 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1921 6 393 389 390 391 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1922 6 393 389 390 394 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1923 6 393 389 390 397 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1924 6 393 389 390 400 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1925 6 396 389 390 391 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1926 6 396 389 390 394 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1927 6 396 389 390 397 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1928 6 396 389 390 400 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1929 6 399 389 390 391 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1930 6 399 389 390 394 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1931 6 399 389 390 397 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1932 6 399 389 390 400 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1933 6 402 389 390 391 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1934 6 402 389 390 394 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1935 6 402 389 390 397 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1936 6 402 389 390 400 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1937 7 390 389 393 392 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1938 8 396 389 393 392 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1939 8 399 389 393 392 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1940 8 402 389 393 392 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1941 7 390 389 396 395 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1942 8 393 389 396 395 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1943 8 399 389 396 395 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1944 8 402 389 396 395 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1945 7 390 389 399 398 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1946 8 393 389 399 398 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1947 8 396 389 399 398 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1948 8 402 389 399 398 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1949 7 390 389 402 401 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1950 8 393 389 402 401 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1951 8 396 389 402 401 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1952 8 399 389 402 401 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1953 7 389 390 391 392 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1954 8 394 390 391 392 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1955 8 397 390 391 392 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1956 8 400 390 391 392 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1957 7 389 390 394 395 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1958 8 391 390 394 395 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1959 8 397 390 394 395 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1960 8 400 390 394 395 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1961 7 389 390 397 398 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1962 8 391 390 397 398 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1963 8 394 390 397 398 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1964 8 400 390 397 398 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1965 7 389 390 400 401 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1966 8 391 390 400 401 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1967 8 394 390 400 401 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1968 8 397 390 400 401 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1969 9 390 391 392 393 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1970 10 390 391 392 253 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1971 9 391 392 393 389 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1972 10 253 392 393 389 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1973 9 390 394 395 396 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1974 10 390 394 395 51 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1975 9 394 395 396 389 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1976 10 51 395 396 389 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1977 9 390 397 398 399 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1978 10 390 397 398 562 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1979 9 397 398 399 389 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1980 10 562 398 399 389 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1981 5 397 398 562 563 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1982 5 397 398 562 567 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1983 5 399 398 562 563 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1984 5 399 398 562 567 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1985 9 390 400 401 402 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1986 10 390 400 401 602 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1987 9 400 401 402 389 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1988 10 602 401 402 389 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1989 5 400 401 602 601 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1990 5 400 401 602 603 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1991 5 402 401 602 601 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1992 5 402 401 602 603 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1993 6 407 403 404 405 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1994 6 407 403 404 408 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1995 6 407 403 404 411 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1996 6 407 403 404 414 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1997 6 410 403 404 405 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1998 6 410 403 404 408 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1999 6 410 403 404 411 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 2000 6 410 403 404 414 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 2001 6 413 403 404 405 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 2002 6 413 403 404 408 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 2003 6 413 403 404 411 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 2004 6 413 403 404 414 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 2005 6 416 403 404 405 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 2006 6 416 403 404 408 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 2007 6 416 403 404 411 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 2008 6 416 403 404 414 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 2009 7 404 403 407 406 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2010 8 410 403 407 406 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2011 8 413 403 407 406 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2012 8 416 403 407 406 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2013 7 404 403 410 409 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2014 8 407 403 410 409 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2015 8 413 403 410 409 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2016 8 416 403 410 409 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2017 7 404 403 413 412 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2018 8 407 403 413 412 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2019 8 410 403 413 412 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2020 8 416 403 413 412 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2021 7 404 403 416 415 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2022 8 407 403 416 415 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2023 8 410 403 416 415 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2024 8 413 403 416 415 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2025 7 403 404 405 406 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2026 8 408 404 405 406 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2027 8 411 404 405 406 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2028 8 414 404 405 406 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2029 7 403 404 408 409 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2030 8 405 404 408 409 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2031 8 411 404 408 409 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2032 8 414 404 408 409 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2033 7 403 404 411 412 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2034 8 405 404 411 412 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2035 8 408 404 411 412 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2036 8 414 404 411 412 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2037 7 403 404 414 415 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2038 8 405 404 414 415 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2039 8 408 404 414 415 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2040 8 411 404 414 415 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2041 9 404 405 406 407 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 2042 10 404 405 406 620 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 2043 9 405 406 407 403 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 2044 10 620 406 407 403 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 2045 5 405 406 620 619 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 2046 5 405 406 620 621 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 2047 5 407 406 620 619 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 2048 5 407 406 620 621 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 2049 9 404 408 409 410 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 2050 10 404 408 409 580 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 2051 9 408 409 410 403 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 2052 10 580 409 410 403 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 2053 5 408 409 580 581 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 2054 5 408 409 580 585 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 2055 5 410 409 580 581 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 2056 5 410 409 580 585 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 2057 9 404 411 412 413 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 2058 10 404 411 412 5 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 2059 9 411 412 413 403 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 2060 10 5 412 413 403 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 2061 9 404 414 415 416 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 2062 10 404 414 415 209 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 2063 9 414 415 416 403 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 2064 10 209 415 416 403 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 2065 6 421 417 418 419 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 2066 6 421 417 418 422 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 2067 6 421 417 418 425 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 2068 6 421 417 418 428 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 2069 6 424 417 418 419 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 2070 6 424 417 418 422 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 2071 6 424 417 418 425 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 2072 6 424 417 418 428 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 2073 6 427 417 418 419 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 2074 6 427 417 418 422 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 2075 6 427 417 418 425 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 2076 6 427 417 418 428 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 2077 6 430 417 418 419 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 2078 6 430 417 418 422 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 2079 6 430 417 418 425 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 2080 6 430 417 418 428 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 2081 7 418 417 421 420 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2082 8 424 417 421 420 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2083 8 427 417 421 420 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2084 8 430 417 421 420 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2085 7 418 417 424 423 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2086 8 421 417 424 423 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2087 8 427 417 424 423 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2088 8 430 417 424 423 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2089 7 418 417 427 426 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2090 8 421 417 427 426 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2091 8 424 417 427 426 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2092 8 430 417 427 426 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2093 7 418 417 430 429 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2094 8 421 417 430 429 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2095 8 424 417 430 429 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2096 8 427 417 430 429 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2097 7 417 418 419 420 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2098 8 422 418 419 420 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2099 8 425 418 419 420 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2100 8 428 418 419 420 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2101 7 417 418 422 423 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2102 8 419 418 422 423 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2103 8 425 418 422 423 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2104 8 428 418 422 423 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2105 7 417 418 425 426 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2106 8 419 418 425 426 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2107 8 422 418 425 426 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2108 8 428 418 425 426 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2109 7 417 418 428 429 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2110 8 419 418 428 429 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2111 8 422 418 428 429 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2112 8 425 418 428 429 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2113 9 418 419 420 421 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 2114 10 418 419 420 573 # 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2125 5 422 423 607 608 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 2126 5 422 423 607 612 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 2127 5 424 423 607 608 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 2128 5 424 423 607 612 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 2129 9 418 425 426 427 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 2130 10 418 425 426 232 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 2131 9 425 426 427 417 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 2132 10 232 426 427 417 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 2133 9 418 428 429 430 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 2134 10 418 428 429 28 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 2135 9 428 429 430 417 # 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('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2229 1 448 449 450 445 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2230 2 448 449 450 453 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2231 3 133 449 450 445 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2232 4 133 449 450 453 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2233 1 459 454 455 456 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2234 2 459 454 455 460 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2235 3 152 454 455 456 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2236 4 152 454 455 460 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2237 1 455 454 459 458 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2238 2 455 454 459 462 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2239 3 152 454 459 458 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2240 4 152 454 459 462 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2241 1 454 455 456 457 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2242 3 454 455 456 138 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2243 2 460 455 456 457 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2244 4 460 455 456 138 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2245 1 455 456 457 458 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2246 2 455 456 457 461 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2247 3 138 456 457 458 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2248 4 138 456 457 461 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2249 1 456 457 458 459 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2250 3 456 457 458 263 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2251 2 461 457 458 459 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2252 4 461 457 458 263 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2253 1 457 458 459 454 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2254 2 457 458 459 462 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2255 3 263 458 459 454 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2256 4 263 458 459 462 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2257 1 468 463 464 465 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2258 2 468 463 464 469 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2259 3 105 463 464 465 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2260 4 105 463 464 469 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2261 1 464 463 468 467 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2262 2 464 463 468 471 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2263 3 105 463 468 467 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2264 4 105 463 468 471 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2265 1 463 464 465 466 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2266 3 463 464 465 119 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2267 2 469 464 465 466 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2268 4 469 464 465 119 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2269 1 464 465 466 467 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2270 2 464 465 466 470 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2271 3 119 465 466 467 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2272 4 119 465 466 470 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2273 1 465 466 467 468 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2274 3 465 466 467 246 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2275 2 470 466 467 468 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2276 4 470 466 467 246 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2277 1 466 467 468 463 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2278 2 466 467 468 471 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2279 3 246 467 468 463 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2280 4 246 467 468 471 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2281 1 477 472 473 474 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2282 2 477 472 473 478 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2283 3 223 472 473 474 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2284 4 223 472 473 478 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2285 1 473 472 477 476 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2286 2 473 472 477 480 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2287 3 223 472 477 476 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2288 4 223 472 477 480 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2289 1 472 473 474 475 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2290 3 472 473 474 186 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2291 2 478 473 474 475 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2292 4 478 473 474 186 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2293 1 473 474 475 476 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2294 2 473 474 475 479 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2295 3 186 474 475 476 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2296 4 186 474 475 479 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2297 1 474 475 476 477 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2298 3 474 475 476 175 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2299 2 479 475 476 477 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2300 4 479 475 476 175 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2301 1 475 476 477 472 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2302 2 475 476 477 480 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2303 3 175 476 477 472 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2304 4 175 476 477 480 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2305 1 486 481 482 483 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2306 2 486 481 482 487 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2307 3 243 481 482 483 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2308 4 243 481 482 487 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2309 1 482 481 486 485 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2310 2 482 481 486 489 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2311 3 243 481 486 485 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2312 4 243 481 486 489 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2313 1 481 482 483 484 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2314 3 481 482 483 147 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2315 2 487 482 483 484 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2316 4 487 482 483 147 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2317 1 482 483 484 485 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2318 2 482 483 484 488 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2319 3 147 483 484 485 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2320 4 147 483 484 488 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2321 1 483 484 485 486 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2322 3 483 484 485 183 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2323 2 488 484 485 486 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2324 4 488 484 485 183 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2325 1 484 485 486 481 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2326 2 484 485 486 489 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2327 3 183 485 486 481 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2328 4 183 485 486 489 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2329 1 495 490 491 492 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2330 2 495 490 491 496 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2331 3 161 490 491 492 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2332 4 161 490 491 496 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2333 1 491 490 495 494 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2334 2 491 490 495 498 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2335 3 161 490 495 494 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2336 4 161 490 495 498 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2337 1 490 491 492 493 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2338 3 490 491 492 289 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2339 2 496 491 492 493 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2340 4 496 491 492 289 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2341 1 491 492 493 494 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2342 2 491 492 493 497 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2343 3 289 492 493 494 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2344 4 289 492 493 497 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2345 1 492 493 494 495 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2346 3 492 493 494 166 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2347 2 497 493 494 495 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2348 4 497 493 494 166 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2349 1 493 494 495 490 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2350 2 493 494 495 498 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2351 3 166 494 495 490 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2352 4 166 494 495 498 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2353 1 504 499 500 501 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2354 2 504 499 500 505 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2355 3 96 499 500 501 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2356 4 96 499 500 505 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2357 1 500 499 504 503 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2358 2 500 499 504 507 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2359 3 96 499 504 503 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2360 4 96 499 504 507 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2361 1 499 500 501 502 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2362 3 499 500 501 220 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2363 2 505 500 501 502 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2364 4 505 500 501 220 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2365 1 500 501 502 503 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2366 2 500 501 502 506 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2367 3 220 501 502 503 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2368 4 220 501 502 506 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2369 1 501 502 503 504 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2370 3 501 502 503 203 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2371 2 506 502 503 504 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2372 4 506 502 503 203 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2373 1 502 503 504 499 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2374 2 502 503 504 507 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2375 3 203 503 504 499 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2376 4 203 503 504 507 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2377 1 513 508 509 510 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2378 2 513 508 509 514 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2379 3 110 508 509 510 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2380 4 110 508 509 514 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2381 1 509 508 513 512 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2382 2 509 508 513 516 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2383 3 110 508 513 512 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2384 4 110 508 513 516 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2385 1 508 509 510 511 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2386 3 508 509 510 124 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2387 2 514 509 510 511 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2388 4 514 509 510 124 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2389 1 509 510 511 512 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2390 2 509 510 511 515 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2391 3 124 510 511 512 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2392 4 124 510 511 515 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2393 1 510 511 512 513 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2394 3 510 511 512 272 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2395 2 515 511 512 513 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2396 4 515 511 512 272 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2397 1 511 512 513 508 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2398 2 511 512 513 516 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2399 3 272 512 513 508 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2400 4 272 512 513 516 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2401 1 522 517 518 519 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2402 2 522 517 518 523 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2403 3 180 517 518 519 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2404 4 180 517 518 523 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2405 1 518 517 522 521 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2406 2 518 517 522 525 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2407 3 180 517 522 521 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2408 4 180 517 522 525 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2409 1 517 518 519 520 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2410 3 517 518 519 317 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2411 2 523 518 519 520 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2412 4 523 518 519 317 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2413 1 518 519 520 521 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2414 2 518 519 520 524 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2415 3 317 519 520 521 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2416 4 317 519 520 524 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2417 1 519 520 521 522 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2418 3 519 520 521 36 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2419 2 524 520 521 522 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2420 4 524 520 521 36 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2421 1 520 521 522 517 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2422 2 520 521 522 525 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2423 3 36 521 522 517 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2424 4 36 521 522 525 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2425 1 531 526 527 528 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2426 2 531 526 527 532 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2427 3 334 526 527 528 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2428 4 334 526 527 532 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2429 1 527 526 531 530 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2430 2 527 526 531 534 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2431 3 334 526 531 530 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2432 4 334 526 531 534 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2433 1 526 527 528 529 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2434 3 526 527 528 85 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2435 2 532 527 528 529 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2436 4 532 527 528 85 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2437 1 527 528 529 530 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2438 2 527 528 529 533 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2439 3 85 528 529 530 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2440 4 85 528 529 533 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2441 1 528 529 530 531 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2442 3 528 529 530 158 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2443 2 533 529 530 531 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2444 4 533 529 530 158 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2445 1 529 530 531 526 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2446 2 529 530 531 534 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2447 3 158 530 531 526 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2448 4 158 530 531 534 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2449 1 540 535 536 537 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2450 2 540 535 536 541 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2451 3 345 535 536 537 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2452 4 345 535 536 541 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2453 1 536 535 540 539 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2454 2 536 535 540 543 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2455 3 345 535 540 539 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2456 4 345 535 540 543 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2457 1 535 536 537 538 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2458 3 535 536 537 22 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2459 2 541 536 537 538 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2460 4 541 536 537 22 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2461 1 536 537 538 539 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2462 2 536 537 538 542 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2463 3 22 537 538 539 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2464 4 22 537 538 542 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2465 1 537 538 539 540 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2466 3 537 538 539 99 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2467 2 542 538 539 540 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2468 4 542 538 539 99 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2469 1 538 539 540 535 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2470 2 538 539 540 543 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2471 3 99 539 540 535 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2472 4 99 539 540 543 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2473 1 549 544 545 546 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2474 2 549 544 545 550 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2475 3 127 544 545 546 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2476 4 127 544 545 550 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2477 1 545 544 549 548 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2478 2 545 544 549 552 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2479 3 127 544 549 548 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2480 4 127 544 549 552 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2481 1 544 545 546 547 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2482 3 544 545 546 300 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2483 2 550 545 546 547 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2484 4 550 545 546 300 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2485 1 545 546 547 548 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2486 2 545 546 547 551 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2487 3 300 546 547 548 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2488 4 300 546 547 551 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2489 1 546 547 548 549 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2490 3 546 547 548 62 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2491 2 551 547 548 549 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2492 4 551 547 548 62 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2493 1 547 548 549 544 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2494 2 547 548 549 552 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2495 3 62 548 549 544 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2496 4 62 548 549 552 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2497 1 558 553 554 555 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2498 2 558 553 554 559 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2499 3 440 553 554 555 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2500 4 440 553 554 559 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2501 1 554 553 558 557 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2502 2 554 553 558 561 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2503 3 440 553 558 557 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2504 4 440 553 558 561 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2505 1 553 554 555 556 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2506 3 553 554 555 295 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2507 2 559 554 555 556 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2508 4 559 554 555 295 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2509 1 554 555 556 557 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2510 2 554 555 556 560 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2511 3 295 555 556 557 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2512 4 295 555 556 560 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2513 1 555 556 557 558 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2514 3 555 556 557 314 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2515 2 560 556 557 558 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2516 4 560 556 557 314 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2517 1 556 557 558 553 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2518 2 556 557 558 561 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2519 3 314 557 558 553 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2520 4 314 557 558 561 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2521 1 567 562 563 564 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2522 2 567 562 563 568 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2523 3 398 562 563 564 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2524 4 398 562 563 568 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2525 1 563 562 567 566 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2526 2 563 562 567 570 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2527 3 398 562 567 566 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2528 4 398 562 567 570 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2529 1 562 563 564 565 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2530 3 562 563 564 342 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2531 2 568 563 564 565 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2532 4 568 563 564 342 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2533 1 563 564 565 566 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2534 2 563 564 565 569 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2535 3 342 564 565 566 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2536 4 342 564 565 569 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2537 1 564 565 566 567 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2538 3 564 565 566 266 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2539 2 569 565 566 567 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2540 4 569 565 566 266 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2541 1 565 566 567 562 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2542 2 565 566 567 570 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2543 3 266 566 567 562 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2544 4 266 566 567 570 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2545 1 576 571 572 573 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2546 2 576 571 572 577 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2547 3 337 571 572 573 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2548 4 337 571 572 577 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2549 1 572 571 576 575 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2550 2 572 571 576 579 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2551 3 337 571 576 575 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2552 4 337 571 576 579 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2553 1 571 572 573 574 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2554 3 571 572 573 420 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2555 2 577 572 573 574 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2556 4 577 572 573 420 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2557 1 572 573 574 575 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2558 2 572 573 574 578 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2559 3 420 573 574 575 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2560 4 420 573 574 578 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2561 1 573 574 575 576 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2562 3 573 574 575 249 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2563 2 578 574 575 576 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2564 4 578 574 575 249 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2565 1 574 575 576 571 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2566 2 574 575 576 579 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2567 3 249 575 576 571 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2568 4 249 575 576 579 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2569 1 585 580 581 582 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2570 2 585 580 581 586 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2571 3 409 580 581 582 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2572 4 409 580 581 586 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2573 1 581 580 585 584 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2574 2 581 580 585 588 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2575 3 409 580 585 584 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2576 4 409 580 585 588 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2577 1 580 581 582 583 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2578 3 580 581 582 303 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2579 2 586 581 582 583 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2580 4 586 581 582 303 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2581 1 581 582 583 584 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2582 2 581 582 583 587 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2583 3 303 582 583 584 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2584 4 303 582 583 587 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2585 1 582 583 584 585 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2586 3 582 583 584 226 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2587 2 587 583 584 585 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2588 4 587 583 584 226 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2589 1 583 584 585 580 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2590 2 583 584 585 588 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2591 3 226 584 585 580 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2592 4 226 584 585 588 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2593 1 594 589 590 591 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2594 2 594 589 590 595 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2595 3 443 589 590 591 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2596 4 443 589 590 595 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2597 1 590 589 594 593 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2598 2 590 589 594 597 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2599 3 443 589 594 593 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2600 4 443 589 594 597 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2601 1 589 590 591 592 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2602 3 589 590 591 91 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2603 2 595 590 591 592 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2604 4 595 590 591 91 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2605 1 590 591 592 593 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2606 2 590 591 592 596 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2607 3 91 591 592 593 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2608 4 91 591 592 596 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2609 1 591 592 593 594 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2610 3 591 592 593 144 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2611 2 596 592 593 594 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2612 4 596 592 593 144 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2613 1 592 593 594 589 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2614 2 592 593 594 597 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2615 3 144 593 594 589 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2616 4 144 593 594 597 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2617 1 603 598 599 600 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2618 2 603 598 599 604 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2619 3 200 598 599 600 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2620 4 200 598 599 604 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2621 1 599 598 603 602 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2622 2 599 598 603 606 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2623 3 200 598 603 602 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2624 4 200 598 603 606 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2625 1 598 599 600 601 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2626 3 598 599 600 68 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2627 2 604 599 600 601 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2628 4 604 599 600 68 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2629 1 599 600 601 602 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2630 2 599 600 601 605 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2631 3 68 600 601 602 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2632 4 68 600 601 605 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2633 1 600 601 602 603 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2634 3 600 601 602 401 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2635 2 605 601 602 603 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2636 4 605 601 602 401 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2637 1 601 602 603 598 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2638 2 601 602 603 606 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2639 3 401 602 603 598 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2640 4 401 602 603 606 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2641 1 612 607 608 609 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2642 2 612 607 608 613 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2643 3 423 607 608 609 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2644 4 423 607 608 613 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2645 1 608 607 612 611 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2646 2 608 607 612 615 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2647 3 423 607 612 611 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2648 4 423 607 612 615 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2649 1 607 608 609 610 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2650 3 607 608 609 42 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2651 2 613 608 609 610 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2652 4 613 608 609 42 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2653 1 608 609 610 611 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2654 2 608 609 610 614 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2655 3 42 609 610 611 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2656 4 42 609 610 614 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2657 1 609 610 611 612 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2658 3 609 610 611 169 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2659 2 614 610 611 612 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2660 4 614 610 611 169 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2661 1 610 611 612 607 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2662 2 610 611 612 615 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2663 3 169 611 612 607 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2664 4 169 611 612 615 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2665 1 621 616 617 618 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2666 2 621 616 617 622 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2667 3 113 616 617 618 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2668 4 113 616 617 622 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2669 1 617 616 621 620 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2670 2 617 616 621 624 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2671 3 113 616 621 620 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2672 4 113 616 621 624 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2673 1 616 617 618 619 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2674 3 616 617 618 16 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2675 2 622 617 618 619 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2676 4 622 617 618 16 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2677 1 617 618 619 620 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2678 2 617 618 619 623 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2679 3 16 618 619 620 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2680 4 16 618 619 623 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2681 1 618 619 620 621 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2682 3 618 619 620 406 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2683 2 623 619 620 621 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2684 4 623 619 620 406 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2685 1 619 620 621 616 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2686 2 619 620 621 624 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2687 3 406 620 621 616 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2688 4 406 620 621 624 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + +Impropers + + 1 1 1 2 6 240 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 2 2 2 1 3 7 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 3 1 3 2 4 351 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 4 2 4 3 5 8 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 5 1 5 4 6 412 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 6 2 6 1 5 9 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 7 3 13 12 14 380 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 8 3 16 15 17 618 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 9 3 19 18 20 230 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 10 3 22 21 23 537 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 11 1 24 25 29 217 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 12 2 25 24 26 30 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 13 1 26 25 27 323 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 14 2 27 26 28 31 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 15 1 28 27 29 429 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 16 2 29 24 28 32 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 17 3 36 35 37 521 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 18 3 39 38 40 207 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 19 3 42 41 43 609 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 20 3 45 44 46 373 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 21 1 47 48 52 306 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 22 2 48 47 49 53 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 23 1 49 48 50 286 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 24 2 50 49 51 54 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 25 1 51 50 52 395 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 26 2 52 47 51 55 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 27 3 59 58 60 274 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 28 3 62 61 63 548 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 29 3 65 64 66 364 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 30 3 68 67 69 600 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 31 1 70 71 75 328 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 32 2 71 70 72 76 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 33 1 72 71 73 269 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 34 2 73 72 74 77 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 35 1 74 73 75 437 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 36 2 75 70 74 78 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 37 3 82 81 83 255 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 38 3 85 84 86 528 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 39 3 88 87 89 357 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 40 3 91 90 92 591 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 41 3 96 95 97 499 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 42 3 99 98 100 539 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 43 3 102 101 103 375 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 44 3 105 104 106 463 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 45 3 110 109 111 508 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 46 3 113 112 114 616 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 47 3 116 115 117 251 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 48 3 119 118 120 465 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 49 3 124 123 125 510 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 50 3 127 126 128 544 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 51 3 130 129 131 355 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 52 3 133 132 134 449 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 53 3 138 137 139 456 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 54 3 141 140 142 228 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 55 3 144 143 145 593 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 56 3 147 146 148 483 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 57 3 152 151 153 454 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 58 3 155 154 156 366 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 59 3 158 157 159 530 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 60 3 161 160 162 490 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 61 3 166 165 167 494 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 62 3 169 168 170 611 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 63 3 172 171 173 276 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 64 3 175 174 176 476 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 65 3 180 179 181 517 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 66 3 183 182 184 485 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 67 3 186 185 187 474 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 68 3 189 188 190 382 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 69 3 194 193 195 445 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 70 3 197 196 198 205 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 71 3 200 199 201 598 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 72 3 203 202 204 503 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 73 1 205 206 210 197 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 74 2 206 205 207 211 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 75 1 207 206 208 39 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 76 2 208 207 209 212 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 77 1 209 208 210 415 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 78 2 210 205 209 213 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 79 3 217 216 218 24 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 80 3 220 219 221 501 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 81 3 223 222 224 472 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 82 3 226 225 227 584 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 83 1 228 229 233 141 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 84 2 229 228 230 234 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 85 1 230 229 231 19 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 86 2 231 230 232 235 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 87 1 232 231 233 426 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 88 2 233 228 232 236 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 89 3 240 239 241 1 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 90 3 243 242 244 481 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 91 3 246 245 247 467 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 92 3 249 248 250 575 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 93 1 251 252 256 116 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 94 2 252 251 253 257 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 95 1 253 252 254 392 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 96 2 254 253 255 258 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 97 1 255 254 256 82 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 98 2 256 251 255 259 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 99 3 263 262 264 458 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 100 3 266 265 267 566 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 101 3 269 268 270 72 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 102 3 272 271 273 512 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 103 1 274 275 279 59 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 104 2 275 274 276 280 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 105 1 276 275 277 172 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 106 2 277 276 278 281 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 107 1 278 277 279 434 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 108 2 279 274 278 282 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 109 3 286 285 287 49 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 110 3 289 288 290 492 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 111 3 292 291 293 447 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 112 3 295 294 296 555 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 113 3 300 299 301 546 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 114 3 303 302 304 582 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 115 3 306 305 307 47 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 116 3 309 308 310 371 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 117 3 314 313 315 557 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 118 3 317 316 318 519 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 119 3 320 319 321 362 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 120 3 323 322 324 26 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 121 3 328 327 329 70 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 122 3 331 330 332 384 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 123 3 334 333 335 526 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 124 3 337 336 338 571 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 125 3 342 341 343 564 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 126 3 345 344 346 535 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 127 3 348 347 349 353 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 128 3 351 350 352 3 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 129 1 353 354 358 348 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 130 2 354 353 355 359 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 131 1 355 354 356 130 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 132 2 356 355 357 360 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 133 1 357 356 358 88 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 134 2 358 353 357 361 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 135 1 362 363 367 320 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 136 2 363 362 364 368 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 137 1 364 363 365 65 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 138 2 365 364 366 369 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 139 1 366 365 367 155 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 140 2 367 362 366 370 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 141 1 371 372 376 309 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 142 2 372 371 373 377 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 143 1 373 372 374 45 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 144 2 374 373 375 378 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 145 1 375 374 376 102 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 146 2 376 371 375 379 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 147 1 380 381 385 13 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 148 2 381 380 382 386 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 149 1 382 381 383 189 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 150 2 383 382 384 387 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 151 1 384 383 385 331 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 152 2 385 380 384 388 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 153 3 392 391 393 253 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 154 3 395 394 396 51 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 155 3 398 397 399 562 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 156 3 401 400 402 602 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 157 3 406 405 407 620 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 158 3 409 408 410 580 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 159 3 412 411 413 5 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 160 3 415 414 416 209 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 161 3 420 419 421 573 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 162 3 423 422 424 607 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 163 3 426 425 427 232 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 164 3 429 428 430 28 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 165 3 434 433 435 278 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 166 3 437 436 438 74 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 167 3 440 439 441 553 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 168 3 443 442 444 589 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 169 1 445 446 450 194 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 170 2 446 445 447 451 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 171 1 447 446 448 292 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 172 2 448 447 449 452 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 173 1 449 448 450 133 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 174 2 450 445 449 453 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 175 1 454 455 459 152 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 176 2 455 454 456 460 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 177 1 456 455 457 138 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 178 2 457 456 458 461 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 179 1 458 457 459 263 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 180 2 459 454 458 462 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 181 1 463 464 468 105 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 182 2 464 463 465 469 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 183 1 465 464 466 119 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 184 2 466 465 467 470 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 185 1 467 466 468 246 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 186 2 468 463 467 471 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 187 1 472 473 477 223 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 188 2 473 472 474 478 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 189 1 474 473 475 186 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 190 2 475 474 476 479 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 191 1 476 475 477 175 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 192 2 477 472 476 480 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 193 1 481 482 486 243 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 194 2 482 481 483 487 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 195 1 483 482 484 147 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 196 2 484 483 485 488 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 197 1 485 484 486 183 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 198 2 486 481 485 489 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 199 1 490 491 495 161 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 200 2 491 490 492 496 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 201 1 492 491 493 289 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 202 2 493 492 494 497 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 203 1 494 493 495 166 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 204 2 495 490 494 498 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 205 1 499 500 504 96 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 206 2 500 499 501 505 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 207 1 501 500 502 220 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 208 2 502 501 503 506 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 209 1 503 502 504 203 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 210 2 504 499 503 507 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 211 1 508 509 513 110 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 212 2 509 508 510 514 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 213 1 510 509 511 124 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 214 2 511 510 512 515 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 215 1 512 511 513 272 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 216 2 513 508 512 516 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 217 1 517 518 522 180 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 218 2 518 517 519 523 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 219 1 519 518 520 317 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 220 2 520 519 521 524 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 221 1 521 520 522 36 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 222 2 522 517 521 525 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 223 1 526 527 531 334 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 224 2 527 526 528 532 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 225 1 528 527 529 85 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 226 2 529 528 530 533 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 227 1 530 529 531 158 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 228 2 531 526 530 534 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 229 1 535 536 540 345 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 230 2 536 535 537 541 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 231 1 537 536 538 22 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 232 2 538 537 539 542 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 233 1 539 538 540 99 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 234 2 540 535 539 543 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 235 1 544 545 549 127 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 236 2 545 544 546 550 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 237 1 546 545 547 300 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 238 2 547 546 548 551 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 239 1 548 547 549 62 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 240 2 549 544 548 552 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 241 1 553 554 558 440 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 242 2 554 553 555 559 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 243 1 555 554 556 295 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 244 2 556 555 557 560 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 245 1 557 556 558 314 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 246 2 558 553 557 561 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 247 1 562 563 567 398 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 248 2 563 562 564 568 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 249 1 564 563 565 342 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 250 2 565 564 566 569 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 251 1 566 565 567 266 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 252 2 567 562 566 570 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 253 1 571 572 576 337 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 254 2 572 571 573 577 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 255 1 573 572 574 420 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 256 2 574 573 575 578 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 257 1 575 574 576 249 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 258 2 576 571 575 579 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 259 1 580 581 585 409 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 260 2 581 580 582 586 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 261 1 582 581 583 303 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 262 2 583 582 584 587 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 263 1 584 583 585 226 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 264 2 585 580 584 588 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 265 1 589 590 594 443 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 266 2 590 589 591 595 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 267 1 591 590 592 91 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 268 2 592 591 593 596 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 269 1 593 592 594 144 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 270 2 594 589 593 597 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 271 1 598 599 603 200 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 272 2 599 598 600 604 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 273 1 600 599 601 68 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 274 2 601 600 602 605 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 275 1 602 601 603 401 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 276 2 603 598 602 606 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 277 1 607 608 612 423 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 278 2 608 607 609 613 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 279 1 609 608 610 42 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 280 2 610 609 611 614 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 281 1 611 610 612 169 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 282 2 612 607 611 615 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 283 1 616 617 621 113 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 284 2 617 616 618 622 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 285 1 618 617 619 16 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 286 2 619 618 620 623 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 287 1 620 619 621 406 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 288 2 621 616 620 624 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + diff --git a/examples/USER/mofff/hkust1.in b/examples/USER/mofff/hkust1.in new file mode 100644 index 0000000000..cd37cbeb89 --- /dev/null +++ b/examples/USER/mofff/hkust1.in @@ -0,0 +1,93 @@ +clear +units real +boundary p p p +atom_style full +read_data hkust1.data + +neighbor 2.0 bin + + +# ------------------------ MOF-FF FORCE FIELD ------------------------------ + +pair_style buck6d/coul/gauss/dsf 0.9000 12.0000 + +pair_coeff 1 1 10304 3.0612245 457.17971 4.5218516 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW +pair_coeff 1 2 10304 3.0612245 457.17971 4.5218516 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene +pair_coeff 1 3 6157.8178 3.4682081 129.19572 0.78772886 0.73006542 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene +pair_coeff 1 4 23689.598 2.8436019 1636.052 12.696549 0.42066711 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW +pair_coeff 1 5 10576.399 3.1746032 377.27092 2.7176691 0.61999948 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW +pair_coeff 1 6 10304 3.0769231 443.36171 4.2093581 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW +pair_coeff 2 2 10304 3.0612245 457.17971 4.5218516 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene +pair_coeff 2 3 6157.8178 3.4682081 129.19572 0.78772886 0.73006542 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene +pair_coeff 2 4 23689.598 2.8436019 1636.052 12.696549 0.42066711 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW +pair_coeff 2 5 10576.399 3.1746032 377.27092 2.7176691 0.61999948 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW +pair_coeff 2 6 10304 3.0769231 443.36171 4.2093581 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW +pair_coeff 3 3 3680 4 32.805 0.10690769 0.9771554 # buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene <--> buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene +pair_coeff 3 4 14157.243 3.1914894 489.18197 2.5231391 0.45538909 # buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene <--> buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW +pair_coeff 3 5 6320.6076 3.6144578 103.50278 0.44181916 0.75109952 # buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW +pair_coeff 3 6 6157.8178 3.4883721 124.7792 0.72632262 0.73006542 # buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW +pair_coeff 4 4 54464 2.6548673 5679.4311 33.208515 0.34105936 # buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW <--> buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW +pair_coeff 4 5 24315.863 2.9411765 1371.5617 7.9168726 0.42457748 # buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW +pair_coeff 4 6 23689.598 2.8571429 1590.0769 11.87959 0.42066711 # buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW +pair_coeff 5 5 10856 3.2967033 308.7755 1.6022517 0.63272774 # buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW +pair_coeff 5 6 10576.399 3.1914894 365.45138 2.5231391 0.61999948 # buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW +pair_coeff 6 6 10304 3.0927835 429.89352 3.9170177 0.60800971 # buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW + +bond_style hybrid class2 morse + +bond_coeff 5 morse 50.000000 1.451345 1.914000 # morse->(cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW +bond_coeff 4 class2 2.536000 75.465060 -192.435903 286.248406 # mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2)|CuPW +bond_coeff 3 class2 1.094000 390.634200 -996.117210 1481.724350 # mm3->(c3_c2h1@ph,h1_c1@ph)|benzene +bond_coeff 6 class2 1.278000 585.591600 -1493.258580 2221.222138 # mm3->(c3_c1o2@co2,o2_c1cu1@co2)|CuPW +bond_coeff 1 class2 1.394000 509.335200 -1298.804760 1931.972080 # mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene +bond_coeff 2 class2 1.485000 360.635220 -919.619811 1367.934469 # mm3->(c3_c1o2@co2,c3_c3@ph)|CuPW + +angle_style hybrid class2/p6 cosine/buck6d + +angle_coeff 2 class2/p6 117.711000 57.408120 -46.049402 10.553745 -7.558563 13.610890 # mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW +angle_coeff 2 class2/p6 bb 0.0 1.0 1.0 +angle_coeff 2 class2/p6 ba 0.0 0.0 1.0 1.0 +angle_coeff 6 class2/p6 126.814000 13.740540 -11.021849 2.526022 -1.809130 3.257744 # mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW +angle_coeff 6 class2/p6 bb 0.0 1.0 1.0 +angle_coeff 6 class2/p6 ba 0.0 0.0 1.0 1.0 +angle_coeff 7 class2/p6 123.490000 111.075360 -89.098091 20.419778 -14.624589 26.334856 # mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW +angle_coeff 7 class2/p6 bb 14.244120 1.278000 1.278000 +angle_coeff 7 class2/p6 ba 3.309240 3.309240 1.278000 1.278000 +angle_coeff 1 class2/p6 127.050000 53.307540 -42.760159 9.799907 -7.018666 12.638684 # mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene +angle_coeff 1 class2/p6 bb 71.796120 1.394000 1.394000 +angle_coeff 1 class2/p6 ba 6.762360 6.762360 1.394000 1.394000 +angle_coeff 4 class2/p6 84.336000 29.351520 -23.544055 5.395900 -3.864529 6.958951 # mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW +angle_coeff 4 class2/p6 bb 0.0 1.0 1.0 +angle_coeff 4 class2/p6 ba 0.0 0.0 1.0 1.0 +angle_coeff 3 class2/p6 120.350000 36.185820 -29.026127 6.652298 -4.764358 8.579296 # mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene +angle_coeff 3 class2/p6 bb 93.378120 1.394000 1.094000 +angle_coeff 3 class2/p6 ba -25.179000 53.523360 1.394000 1.094000 +angle_coeff 8 class2/p6 115.098000 79.493700 -63.765149 14.613896 -10.466432 18.847160 # mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW +angle_coeff 8 class2/p6 bb 0.0 1.0 1.0 +angle_coeff 8 class2/p6 ba 0.0 0.0 1.0 1.0 +angle_coeff 5 cosine/buck6d 1.978350 4 180.000000 # fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW + +dihedral_style opls + +dihedral_coeff 3 0.000000 0.000000 0.000000 0.000000 # cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW +dihedral_coeff 9 0.000000 4.528000 0.000000 0.000000 # cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW +dihedral_coeff 8 0.000000 0.000000 0.000000 0.000000 # cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW +dihedral_coeff 5 0.000000 1.741000 0.000000 0.000000 # cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW +dihedral_coeff 2 0.000000 6.316000 0.000000 0.000000 # cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene +dihedral_coeff 1 0.000000 4.379000 0.000000 0.000000 # cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene +dihedral_coeff 6 0.000000 0.000000 0.000000 0.609000 # cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW +dihedral_coeff 4 0.000000 0.000000 0.000000 0.000000 # cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW +dihedral_coeff 10 0.000000 0.000000 0.000000 0.000000 # cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW +dihedral_coeff 7 0.000000 0.000000 0.000000 0.000000 # cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW + +improper_style inversion/harmonic + +improper_coeff 1 18.776340 0.000000 # harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW +improper_coeff 3 41.005800 0.000000 # harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW +improper_coeff 2 4.100580 0.000000 # harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene + +special_bonds lj 0.0 0.0 1.0 coul 1.0 1.0 1.0 + +# ------------------------ MOF-FF FORCE FIELD END -------------------------- + +run 0 diff --git a/examples/USER/mofff/hkust1_long.in b/examples/USER/mofff/hkust1_long.in new file mode 100644 index 0000000000..5c1c7426ff --- /dev/null +++ b/examples/USER/mofff/hkust1_long.in @@ -0,0 +1,94 @@ +clear +units real +boundary p p p +atom_style full +read_data hkust1.data + +neighbor 2.0 bin + + +# ------------------------ MOF-FF FORCE FIELD ------------------------------ +kspace_style ewald 1.0e-6 + +pair_style buck6d/coul/gauss/long 0.9 0.9 12.0000 + +pair_coeff 1 1 10304 3.0612245 457.17971 4.5218516 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW +pair_coeff 1 2 10304 3.0612245 457.17971 4.5218516 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene +pair_coeff 1 3 6157.8178 3.4682081 129.19572 0.78772886 0.73006542 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene +pair_coeff 1 4 23689.598 2.8436019 1636.052 12.696549 0.42066711 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW +pair_coeff 1 5 10576.399 3.1746032 377.27092 2.7176691 0.61999948 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW +pair_coeff 1 6 10304 3.0769231 443.36171 4.2093581 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW +pair_coeff 2 2 10304 3.0612245 457.17971 4.5218516 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene +pair_coeff 2 3 6157.8178 3.4682081 129.19572 0.78772886 0.73006542 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene +pair_coeff 2 4 23689.598 2.8436019 1636.052 12.696549 0.42066711 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW +pair_coeff 2 5 10576.399 3.1746032 377.27092 2.7176691 0.61999948 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW +pair_coeff 2 6 10304 3.0769231 443.36171 4.2093581 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW +pair_coeff 3 3 3680 4 32.805 0.10690769 0.9771554 # buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene <--> buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene +pair_coeff 3 4 14157.243 3.1914894 489.18197 2.5231391 0.45538909 # buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene <--> buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW +pair_coeff 3 5 6320.6076 3.6144578 103.50278 0.44181916 0.75109952 # buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW +pair_coeff 3 6 6157.8178 3.4883721 124.7792 0.72632262 0.73006542 # buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW +pair_coeff 4 4 54464 2.6548673 5679.4311 33.208515 0.34105936 # buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW <--> buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW +pair_coeff 4 5 24315.863 2.9411765 1371.5617 7.9168726 0.42457748 # buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW +pair_coeff 4 6 23689.598 2.8571429 1590.0769 11.87959 0.42066711 # buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW +pair_coeff 5 5 10856 3.2967033 308.7755 1.6022517 0.63272774 # buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW +pair_coeff 5 6 10576.399 3.1914894 365.45138 2.5231391 0.61999948 # buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW +pair_coeff 6 6 10304 3.0927835 429.89352 3.9170177 0.60800971 # buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW + +bond_style hybrid class2 morse + +bond_coeff 5 morse 50.000000 1.451345 1.914000 # morse->(cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW +bond_coeff 4 class2 2.536000 75.465060 -192.435903 286.248406 # mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2)|CuPW +bond_coeff 3 class2 1.094000 390.634200 -996.117210 1481.724350 # mm3->(c3_c2h1@ph,h1_c1@ph)|benzene +bond_coeff 6 class2 1.278000 585.591600 -1493.258580 2221.222138 # mm3->(c3_c1o2@co2,o2_c1cu1@co2)|CuPW +bond_coeff 1 class2 1.394000 509.335200 -1298.804760 1931.972080 # mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene +bond_coeff 2 class2 1.485000 360.635220 -919.619811 1367.934469 # mm3->(c3_c1o2@co2,c3_c3@ph)|CuPW + +angle_style hybrid class2/p6 cosine/buck6d + +angle_coeff 2 class2/p6 117.711000 57.408120 -46.049402 10.553745 -7.558563 13.610890 # mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW +angle_coeff 2 class2/p6 bb 0.0 1.0 1.0 +angle_coeff 2 class2/p6 ba 0.0 0.0 1.0 1.0 +angle_coeff 6 class2/p6 126.814000 13.740540 -11.021849 2.526022 -1.809130 3.257744 # mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW +angle_coeff 6 class2/p6 bb 0.0 1.0 1.0 +angle_coeff 6 class2/p6 ba 0.0 0.0 1.0 1.0 +angle_coeff 7 class2/p6 123.490000 111.075360 -89.098091 20.419778 -14.624589 26.334856 # mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW +angle_coeff 7 class2/p6 bb 14.244120 1.278000 1.278000 +angle_coeff 7 class2/p6 ba 3.309240 3.309240 1.278000 1.278000 +angle_coeff 1 class2/p6 127.050000 53.307540 -42.760159 9.799907 -7.018666 12.638684 # mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene +angle_coeff 1 class2/p6 bb 71.796120 1.394000 1.394000 +angle_coeff 1 class2/p6 ba 6.762360 6.762360 1.394000 1.394000 +angle_coeff 4 class2/p6 84.336000 29.351520 -23.544055 5.395900 -3.864529 6.958951 # mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW +angle_coeff 4 class2/p6 bb 0.0 1.0 1.0 +angle_coeff 4 class2/p6 ba 0.0 0.0 1.0 1.0 +angle_coeff 3 class2/p6 120.350000 36.185820 -29.026127 6.652298 -4.764358 8.579296 # mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene +angle_coeff 3 class2/p6 bb 93.378120 1.394000 1.094000 +angle_coeff 3 class2/p6 ba -25.179000 53.523360 1.394000 1.094000 +angle_coeff 8 class2/p6 115.098000 79.493700 -63.765149 14.613896 -10.466432 18.847160 # mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW +angle_coeff 8 class2/p6 bb 0.0 1.0 1.0 +angle_coeff 8 class2/p6 ba 0.0 0.0 1.0 1.0 +angle_coeff 5 cosine/buck6d 1.978350 4 180.000000 #1.0 # fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW + +dihedral_style opls + +dihedral_coeff 3 0.000000 0.000000 0.000000 0.000000 # cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW +dihedral_coeff 9 0.000000 4.528000 0.000000 0.000000 # cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW +dihedral_coeff 8 0.000000 0.000000 0.000000 0.000000 # cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW +dihedral_coeff 5 0.000000 1.741000 0.000000 0.000000 # cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW +dihedral_coeff 2 0.000000 6.316000 0.000000 0.000000 # cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene +dihedral_coeff 1 0.000000 4.379000 0.000000 0.000000 # cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene +dihedral_coeff 6 0.000000 0.000000 0.000000 0.609000 # cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW +dihedral_coeff 4 0.000000 0.000000 0.000000 0.000000 # cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW +dihedral_coeff 10 0.000000 0.000000 0.000000 0.000000 # cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW +dihedral_coeff 7 0.000000 0.000000 0.000000 0.000000 # cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW + +improper_style inversion/harmonic + +improper_coeff 1 18.776340 0.000000 # harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW +improper_coeff 3 41.005800 0.000000 # harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW +improper_coeff 2 4.100580 0.000000 # harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene + +special_bonds lj 0.0 0.0 1.0 coul 1.0 1.0 1.0 + +# ------------------------ MOF-FF FORCE FIELD END -------------------------- + +run 0 diff --git a/src/USER-MOFFF/angle_class2_p6.cpp b/src/USER-MOFFF/angle_class2_p6.cpp new file mode 100644 index 0000000000..aba117ca90 --- /dev/null +++ b/src/USER-MOFFF/angle_class2_p6.cpp @@ -0,0 +1,487 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Hendrik Heenen (Technical University of Munich) + and Rochus Schmid (Ruhr-Universitaet Bochum) +------------------------------------------------------------------------- */ + +#include +#include +#include +#include "angle_class2_p6.h" +#include "atom.h" +#include "neighbor.h" +#include "domain.h" +#include "comm.h" +#include "force.h" +#include "math_const.h" +#include "memory.h" +#include "error.h" + +using namespace LAMMPS_NS; +using namespace MathConst; + +#define SMALL 0.001 + +/* ---------------------------------------------------------------------- */ + +AngleClass2P6::AngleClass2P6(LAMMPS *lmp) : Angle(lmp) {} + +/* ---------------------------------------------------------------------- */ + +AngleClass2P6::~AngleClass2P6() +{ + if (allocated) { + memory->destroy(setflag); + memory->destroy(setflag_a); + memory->destroy(setflag_bb); + memory->destroy(setflag_ba); + + memory->destroy(theta0); + memory->destroy(k2); + memory->destroy(k3); + memory->destroy(k4); + memory->destroy(k5); + memory->destroy(k6); + + memory->destroy(bb_k); + memory->destroy(bb_r1); + memory->destroy(bb_r2); + + memory->destroy(ba_k1); + memory->destroy(ba_k2); + memory->destroy(ba_r1); + memory->destroy(ba_r2); + } +} + +/* ---------------------------------------------------------------------- */ + +void AngleClass2P6::compute(int eflag, int vflag) +{ + int i1,i2,i3,n,type; + double delx1,dely1,delz1,delx2,dely2,delz2; + double eangle,f1[3],f3[3]; + double dtheta,dtheta2,dtheta3,dtheta4,dtheta5,dtheta6,de_angle; + double dr1,dr2,tk1,tk2,aa1,aa2,aa11,aa12,aa21,aa22; + double rsq1,rsq2,r1,r2,c,s,a,a11,a12,a22,b1,b2; + double vx11,vx12,vy11,vy12,vz11,vz12,vx21,vx22,vy21,vy22,vz21,vz22; + + eangle = 0.0; + if (eflag || vflag) ev_setup(eflag,vflag); + else evflag = 0; + + double **x = atom->x; + double **f = atom->f; + int **anglelist = neighbor->anglelist; + int nanglelist = neighbor->nanglelist; + int nlocal = atom->nlocal; + int newton_bond = force->newton_bond; + + for (n = 0; n < nanglelist; n++) { + i1 = anglelist[n][0]; + i2 = anglelist[n][1]; + i3 = anglelist[n][2]; + type = anglelist[n][3]; + + // 1st bond + + delx1 = x[i1][0] - x[i2][0]; + dely1 = x[i1][1] - x[i2][1]; + delz1 = x[i1][2] - x[i2][2]; + + rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1; + r1 = sqrt(rsq1); + + // 2nd bond + + delx2 = x[i3][0] - x[i2][0]; + dely2 = x[i3][1] - x[i2][1]; + delz2 = x[i3][2] - x[i2][2]; + + rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2; + r2 = sqrt(rsq2); + + // angle (cos and sin) + + c = delx1*delx2 + dely1*dely2 + delz1*delz2; + c /= r1*r2; + + if (c > 1.0) c = 1.0; + if (c < -1.0) c = -1.0; + + s = sqrt(1.0 - c*c); + if (s < SMALL) s = SMALL; + s = 1.0/s; + + // force & energy for angle term + + dtheta = acos(c) - theta0[type]; + dtheta2 = dtheta*dtheta; + dtheta3 = dtheta2*dtheta; + dtheta4 = dtheta3*dtheta; + dtheta5 = dtheta4*dtheta; + dtheta6 = dtheta5*dtheta; + + de_angle = 2.0*k2[type]*dtheta + 3.0*k3[type]*dtheta2 + + 4.0*k4[type]*dtheta3 + 5.0*k5[type]*dtheta4 + + 6.0*k6[type]*dtheta5; + + a = -de_angle*s; + a11 = a*c / rsq1; + a12 = -a / (r1*r2); + a22 = a*c / rsq2; + + f1[0] = a11*delx1 + a12*delx2; + f1[1] = a11*dely1 + a12*dely2; + f1[2] = a11*delz1 + a12*delz2; + + f3[0] = a22*delx2 + a12*delx1; + f3[1] = a22*dely2 + a12*dely1; + f3[2] = a22*delz2 + a12*delz1; + + if (eflag) eangle = k2[type]*dtheta2 + k3[type]*dtheta3 + k4[type]*dtheta4 + + k5[type]*dtheta5 + k6[type]*dtheta6; + + // force & energy for bond-bond term + + dr1 = r1 - bb_r1[type]; + dr2 = r2 - bb_r2[type]; + tk1 = bb_k[type] * dr1; + tk2 = bb_k[type] * dr2; + + f1[0] -= delx1*tk2/r1; + f1[1] -= dely1*tk2/r1; + f1[2] -= delz1*tk2/r1; + + f3[0] -= delx2*tk1/r2; + f3[1] -= dely2*tk1/r2; + f3[2] -= delz2*tk1/r2; + + if (eflag) eangle += bb_k[type]*dr1*dr2; + + // force & energy for bond-angle term + + aa1 = s * dr1 * ba_k1[type]; + aa2 = s * dr2 * ba_k2[type]; + + aa11 = aa1 * c / rsq1; + aa12 = -aa1 / (r1 * r2); + aa21 = aa2 * c / rsq1; + aa22 = -aa2 / (r1 * r2); + + vx11 = (aa11 * delx1) + (aa12 * delx2); + vx12 = (aa21 * delx1) + (aa22 * delx2); + vy11 = (aa11 * dely1) + (aa12 * dely2); + vy12 = (aa21 * dely1) + (aa22 * dely2); + vz11 = (aa11 * delz1) + (aa12 * delz2); + vz12 = (aa21 * delz1) + (aa22 * delz2); + + aa11 = aa1 * c / rsq2; + aa21 = aa2 * c / rsq2; + + vx21 = (aa11 * delx2) + (aa12 * delx1); + vx22 = (aa21 * delx2) + (aa22 * delx1); + vy21 = (aa11 * dely2) + (aa12 * dely1); + vy22 = (aa21 * dely2) + (aa22 * dely1); + vz21 = (aa11 * delz2) + (aa12 * delz1); + vz22 = (aa21 * delz2) + (aa22 * delz1); + + b1 = ba_k1[type] * dtheta / r1; + b2 = ba_k2[type] * dtheta / r2; + + f1[0] -= vx11 + b1*delx1 + vx12; + f1[1] -= vy11 + b1*dely1 + vy12; + f1[2] -= vz11 + b1*delz1 + vz12; + + f3[0] -= vx21 + b2*delx2 + vx22; + f3[1] -= vy21 + b2*dely2 + vy22; + f3[2] -= vz21 + b2*delz2 + vz22; + + if (eflag) eangle += ba_k1[type]*dr1*dtheta + ba_k2[type]*dr2*dtheta; + + // apply force to each of 3 atoms + + if (newton_bond || i1 < nlocal) { + f[i1][0] += f1[0]; + f[i1][1] += f1[1]; + f[i1][2] += f1[2]; + } + + if (newton_bond || i2 < nlocal) { + f[i2][0] -= f1[0] + f3[0]; + f[i2][1] -= f1[1] + f3[1]; + f[i2][2] -= f1[2] + f3[2]; + } + + if (newton_bond || i3 < nlocal) { + f[i3][0] += f3[0]; + f[i3][1] += f3[1]; + f[i3][2] += f3[2]; + } + + if (evflag) ev_tally(i1,i2,i3,nlocal,newton_bond,eangle,f1,f3, + delx1,dely1,delz1,delx2,dely2,delz2); + } +} + +/* ---------------------------------------------------------------------- */ + +void AngleClass2P6::allocate() +{ + allocated = 1; + int n = atom->nangletypes; + + memory->create(theta0,n+1,"angle:theta0"); + memory->create(k2,n+1,"angle:k2"); + memory->create(k3,n+1,"angle:k3"); + memory->create(k4,n+1,"angle:k4"); + memory->create(k5,n+1,"angle:k5"); + memory->create(k6,n+1,"angle:k6"); + + memory->create(bb_k,n+1,"angle:bb_k"); + memory->create(bb_r1,n+1,"angle:bb_r1"); + memory->create(bb_r2,n+1,"angle:bb_r2"); + + memory->create(ba_k1,n+1,"angle:ba_k1"); + memory->create(ba_k2,n+1,"angle:ba_k2"); + memory->create(ba_r1,n+1,"angle:ba_r1"); + memory->create(ba_r2,n+1,"angle:ba_r2"); + + memory->create(setflag,n+1,"angle:setflag"); + memory->create(setflag_a,n+1,"angle:setflag_a"); + memory->create(setflag_bb,n+1,"angle:setflag_bb"); + memory->create(setflag_ba,n+1,"angle:setflag_ba"); + for (int i = 1; i <= n; i++) + setflag[i] = setflag_a[i] = setflag_bb[i] = setflag_ba[i] = 0; +} + +/* ---------------------------------------------------------------------- + set coeffs for one or more types + arg1 = "bb" -> BondBond coeffs + arg1 = "ba" -> BondAngle coeffs + else -> Angle coeffs +------------------------------------------------------------------------- */ + +void AngleClass2P6::coeff(int narg, char **arg) +{ + if (narg < 2) error->all(FLERR,"Incorrect args for angle coefficients"); + if (!allocated) allocate(); + + int ilo,ihi; + force->bounds(FLERR,arg[0],atom->nangletypes,ilo,ihi); + + int count = 0; + + if (strcmp(arg[1],"bb") == 0) { + if (narg != 5) error->all(FLERR,"Incorrect args for angle coefficients"); + + double bb_k_one = force->numeric(FLERR,arg[2]); + double bb_r1_one = force->numeric(FLERR,arg[3]); + double bb_r2_one = force->numeric(FLERR,arg[4]); + + for (int i = ilo; i <= ihi; i++) { + bb_k[i] = bb_k_one; + bb_r1[i] = bb_r1_one; + bb_r2[i] = bb_r2_one; + setflag_bb[i] = 1; + count++; + } + + } else if (strcmp(arg[1],"ba") == 0) { + if (narg != 6) error->all(FLERR,"Incorrect args for angle coefficients"); + + double ba_k1_one = force->numeric(FLERR,arg[2]); + double ba_k2_one = force->numeric(FLERR,arg[3]); + double ba_r1_one = force->numeric(FLERR,arg[4]); + double ba_r2_one = force->numeric(FLERR,arg[5]); + + for (int i = ilo; i <= ihi; i++) { + ba_k1[i] = ba_k1_one; + ba_k2[i] = ba_k2_one; + ba_r1[i] = ba_r1_one; + ba_r2[i] = ba_r2_one; + setflag_ba[i] = 1; + count++; + } + + } else { + if (narg != 7) error->all(FLERR,"Incorrect args for angle coefficients"); + + double theta0_one = force->numeric(FLERR,arg[1]); + double k2_one = force->numeric(FLERR,arg[2]); + double k3_one = force->numeric(FLERR,arg[3]); + double k4_one = force->numeric(FLERR,arg[4]); + double k5_one = force->numeric(FLERR,arg[5]); + double k6_one = force->numeric(FLERR,arg[6]); + + // convert theta0 from degrees to radians + + for (int i = ilo; i <= ihi; i++) { + theta0[i] = theta0_one/180.0 * MY_PI; + k2[i] = k2_one; + k3[i] = k3_one; + k4[i] = k4_one; + k5[i] = k5_one; + k6[i] = k6_one; + setflag_a[i] = 1; + count++; + } + } + + if (count == 0) error->all(FLERR,"Incorrect args for angle coefficients"); + + for (int i = ilo; i <= ihi; i++) + if (setflag_a[i] == 1 && setflag_bb[i] == 1 && setflag_ba[i] == 1) + setflag[i] = 1; +} + +/* ---------------------------------------------------------------------- */ + +double AngleClass2P6::equilibrium_angle(int i) +{ + return theta0[i]; +} + +/* ---------------------------------------------------------------------- + proc 0 writes out coeffs to restart file +------------------------------------------------------------------------- */ + +void AngleClass2P6::write_restart(FILE *fp) +{ + fwrite(&theta0[1],sizeof(double),atom->nangletypes,fp); + fwrite(&k2[1],sizeof(double),atom->nangletypes,fp); + fwrite(&k3[1],sizeof(double),atom->nangletypes,fp); + fwrite(&k4[1],sizeof(double),atom->nangletypes,fp); + fwrite(&k5[1],sizeof(double),atom->nangletypes,fp); + fwrite(&k6[1],sizeof(double),atom->nangletypes,fp); + + fwrite(&bb_k[1],sizeof(double),atom->nangletypes,fp); + fwrite(&bb_r1[1],sizeof(double),atom->nangletypes,fp); + fwrite(&bb_r2[1],sizeof(double),atom->nangletypes,fp); + + fwrite(&ba_k1[1],sizeof(double),atom->nangletypes,fp); + fwrite(&ba_k2[1],sizeof(double),atom->nangletypes,fp); + fwrite(&ba_r1[1],sizeof(double),atom->nangletypes,fp); + fwrite(&ba_r2[1],sizeof(double),atom->nangletypes,fp); +} + +/* ---------------------------------------------------------------------- + proc 0 reads coeffs from restart file, bcasts them +------------------------------------------------------------------------- */ + +void AngleClass2P6::read_restart(FILE *fp) +{ + allocate(); + + if (comm->me == 0) { + fread(&theta0[1],sizeof(double),atom->nangletypes,fp); + fread(&k2[1],sizeof(double),atom->nangletypes,fp); + fread(&k3[1],sizeof(double),atom->nangletypes,fp); + fread(&k4[1],sizeof(double),atom->nangletypes,fp); + fread(&k5[1],sizeof(double),atom->nangletypes,fp); + fread(&k6[1],sizeof(double),atom->nangletypes,fp); + + fread(&bb_k[1],sizeof(double),atom->nangletypes,fp); + fread(&bb_r1[1],sizeof(double),atom->nangletypes,fp); + fread(&bb_r2[1],sizeof(double),atom->nangletypes,fp); + + fread(&ba_k1[1],sizeof(double),atom->nangletypes,fp); + fread(&ba_k2[1],sizeof(double),atom->nangletypes,fp); + fread(&ba_r1[1],sizeof(double),atom->nangletypes,fp); + fread(&ba_r2[1],sizeof(double),atom->nangletypes,fp); + } + + MPI_Bcast(&theta0[1],atom->nangletypes,MPI_DOUBLE,0,world); + MPI_Bcast(&k2[1],atom->nangletypes,MPI_DOUBLE,0,world); + MPI_Bcast(&k3[1],atom->nangletypes,MPI_DOUBLE,0,world); + MPI_Bcast(&k4[1],atom->nangletypes,MPI_DOUBLE,0,world); + MPI_Bcast(&k5[1],atom->nangletypes,MPI_DOUBLE,0,world); + MPI_Bcast(&k6[1],atom->nangletypes,MPI_DOUBLE,0,world); + + MPI_Bcast(&bb_k[1],atom->nangletypes,MPI_DOUBLE,0,world); + MPI_Bcast(&bb_r1[1],atom->nangletypes,MPI_DOUBLE,0,world); + MPI_Bcast(&bb_r2[1],atom->nangletypes,MPI_DOUBLE,0,world); + + MPI_Bcast(&ba_k1[1],atom->nangletypes,MPI_DOUBLE,0,world); + MPI_Bcast(&ba_k2[1],atom->nangletypes,MPI_DOUBLE,0,world); + MPI_Bcast(&ba_r1[1],atom->nangletypes,MPI_DOUBLE,0,world); + MPI_Bcast(&ba_r2[1],atom->nangletypes,MPI_DOUBLE,0,world); + + for (int i = 1; i <= atom->nangletypes; i++) setflag[i] = 1; +} + +/* ---------------------------------------------------------------------- + proc 0 writes to data file +------------------------------------------------------------------------- */ + +void AngleClass2P6::write_data(FILE *fp) +{ + for (int i = 1; i <= atom->nangletypes; i++) + fprintf(fp,"%d %g %g %g %g\n", + i,theta0[i]/MY_PI*180.0,k2[i],k3[i],k4[i],k5[i],k6[i]); + + fprintf(fp,"\nBondBond Coeffs\n\n"); + for (int i = 1; i <= atom->nangletypes; i++) + fprintf(fp,"%d %g %g %g\n",i,bb_k[i],bb_r1[i],bb_r2[i]); + + fprintf(fp,"\nBondAngle Coeffs\n\n"); + for (int i = 1; i <= atom->nangletypes; i++) + fprintf(fp,"%d %g %g %g %g\n",i,ba_k1[i],ba_k2[i],ba_r1[i],ba_r2[i]); +} + +/* ---------------------------------------------------------------------- */ + +double AngleClass2P6::single(int type, int i1, int i2, int i3) +{ + double **x = atom->x; + + double delx1 = x[i1][0] - x[i2][0]; + double dely1 = x[i1][1] - x[i2][1]; + double delz1 = x[i1][2] - x[i2][2]; + domain->minimum_image(delx1,dely1,delz1); + double r1 = sqrt(delx1*delx1 + dely1*dely1 + delz1*delz1); + + double delx2 = x[i3][0] - x[i2][0]; + double dely2 = x[i3][1] - x[i2][1]; + double delz2 = x[i3][2] - x[i2][2]; + domain->minimum_image(delx2,dely2,delz2); + double r2 = sqrt(delx2*delx2 + dely2*dely2 + delz2*delz2); + + double c = delx1*delx2 + dely1*dely2 + delz1*delz2; + c /= r1*r2; + if (c > 1.0) c = 1.0; + if (c < -1.0) c = -1.0; + + double s = sqrt(1.0 - c*c); + if (s < SMALL) s = SMALL; + s = 1.0/s; + + double dtheta = acos(c) - theta0[type]; + double dtheta2 = dtheta*dtheta; + double dtheta3 = dtheta2*dtheta; + double dtheta4 = dtheta3*dtheta; + double dtheta5 = dtheta4*dtheta; + double dtheta6 = dtheta5*dtheta; + + double energy = k2[type]*dtheta2 + k3[type]*dtheta3 + k4[type]*dtheta4 + + k5[type]*dtheta5 + k6[type]*dtheta6; + + double dr1 = r1 - bb_r1[type]; + double dr2 = r2 - bb_r2[type]; + energy += bb_k[type]*dr1*dr2; + + energy += ba_k1[type]*dr1*dtheta + ba_k2[type]*dr2*dtheta; + return energy; +} diff --git a/src/USER-MOFFF/angle_class2_p6.h b/src/USER-MOFFF/angle_class2_p6.h new file mode 100644 index 0000000000..aa0bdea6d6 --- /dev/null +++ b/src/USER-MOFFF/angle_class2_p6.h @@ -0,0 +1,60 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef ANGLE_CLASS + +AngleStyle(class2/p6,AngleClass2P6) + +#else + +#ifndef LMP_ANGLE_CLASS2_P6_H +#define LMP_ANGLE_CLASS2_P6_H + +#include +#include "angle.h" + +namespace LAMMPS_NS { + +class AngleClass2P6 : public Angle { + public: + AngleClass2P6(class LAMMPS *); + virtual ~AngleClass2P6(); + virtual void compute(int, int); + void coeff(int, char **); + double equilibrium_angle(int); + void write_restart(FILE *); + void read_restart(FILE *); + void write_data(FILE *); + double single(int, int, int, int); + + protected: + double *theta0,*k2,*k3,*k4,*k5,*k6; + double *bb_k,*bb_r1,*bb_r2; + double *ba_k1,*ba_k2,*ba_r1,*ba_r2; + int *setflag_a,*setflag_bb,*setflag_ba; + + void allocate(); +}; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + +E: Incorrect args for angle coefficients + +Self-explanatory. Check the input script or data file. + +*/ diff --git a/src/USER-MOFFF/angle_cosine_buck6d.cpp b/src/USER-MOFFF/angle_cosine_buck6d.cpp new file mode 100644 index 0000000000..3f8df52887 --- /dev/null +++ b/src/USER-MOFFF/angle_cosine_buck6d.cpp @@ -0,0 +1,386 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Hendrik Heenen (Technical University of Munich) + and Rochus Schmid (Ruhr-Universitaet Bochum) +------------------------------------------------------------------------- */ + +#include +#include +#include "angle_cosine_buck6d.h" +#include "atom.h" +#include "neighbor.h" +#include "domain.h" +#include "comm.h" +#include "force.h" +#include "pair.h" +#include "math_const.h" +#include "math_special.h" +#include "memory.h" +#include "error.h" + +using namespace LAMMPS_NS; +using namespace MathConst; +using namespace MathSpecial; + +#define SMALL 0.001 + +/* ---------------------------------------------------------------------- */ + +AngleCosineBuck6d::AngleCosineBuck6d(LAMMPS *lmp) : Angle(lmp) {} + +/* ---------------------------------------------------------------------- */ + +AngleCosineBuck6d::~AngleCosineBuck6d() +{ + if (allocated) { + memory->destroy(setflag); + memory->destroy(k); + memory->destroy(multiplicity); + memory->destroy(th0); + } +} + +/* ---------------------------------------------------------------------- */ + +void AngleCosineBuck6d::compute(int eflag, int vflag) +{ + int i,i1,i2,i3,n,type,itype,jtype; + double delx1,dely1,delz1,delx2,dely2,delz2; + double eangle,f1[3],f3[3]; + double rsq1,rsq2,r1,r2,c,s,a,a11,a12,a22; + double tk; + + // extra lj variables + double delx3,dely3,delz3,rsq3,r3; + double rexp,r32inv,r36inv,r314inv,forcebuck6d,fpair; + double term1,term2,term3,term4,term5,ebuck6d,evdwl; + double rcu,rqu,sme,smf; + + eangle = evdwl = 0.0; + if (eflag || vflag) ev_setup(eflag,vflag); + else evflag = 0; + + // insure pair->ev_tally() will use 1-3 virial contribution + + if (vflag_global == 2) + force->pair->vflag_either = force->pair->vflag_global = 1; + + double **x = atom->x; + double **f = atom->f; + int **anglelist = neighbor->anglelist; + int nanglelist = neighbor->nanglelist; + int nlocal = atom->nlocal; + int newton_pair = force->newton_pair; + int newton_bond = force->newton_bond; + int *atomtype = atom->type; + + for (n = 0; n < nanglelist; n++) { + i1 = anglelist[n][0]; + i2 = anglelist[n][1]; + i3 = anglelist[n][2]; + type = anglelist[n][3]; + + // 1st bond + + delx1 = x[i1][0] - x[i2][0]; + dely1 = x[i1][1] - x[i2][1]; + delz1 = x[i1][2] - x[i2][2]; + + rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1; + r1 = sqrt(rsq1); + + // 2nd bond + + delx2 = x[i3][0] - x[i2][0]; + dely2 = x[i3][1] - x[i2][1]; + delz2 = x[i3][2] - x[i2][2]; + + rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2; + r2 = sqrt(rsq2); + + // c = cosine of angle + + c = delx1*delx2 + dely1*dely2 + delz1*delz2; + c /= r1*r2; + if (c > 1.0) c = 1.0; + if (c < -1.0) c = -1.0; + + s = sqrt(1.0 - c*c); + if (s < SMALL) s = SMALL; + s = 1.0/s; + + // force & energy + + // explicit lj-contribution + + itype = atomtype[i1]; + jtype = atomtype[i3]; + + delx3 = x[i1][0] - x[i3][0]; + dely3 = x[i1][1] - x[i3][1]; + delz3 = x[i1][2] - x[i3][2]; + rsq3 = delx3*delx3 + dely3*dely3 + delz3*delz3; + + if (rsq3 < cut_ljsq[itype][jtype]) { + r3 = sqrt(rsq3); + r32inv = 1.0/rsq3; + r36inv = r32inv*r32inv*r32inv; + r314inv = r36inv*r36inv*r32inv; + rexp = exp(-r3*buck6d2[itype][jtype]); + term1 = buck6d3[itype][jtype]*r36inv; + term2 = buck6d4[itype][jtype]*r314inv; + term3 = term2*term2; + term4 = 1.0/(1.0 + term2); + term5 = 1.0/(1.0 + 2.0*term2 + term3); + forcebuck6d = buck6d1[itype][jtype]*buck6d2[itype][jtype]*r3*rexp; + forcebuck6d -= term1*(6.0*term4 - term5*14.0*term2); + ebuck6d = buck6d1[itype][jtype]*rexp - term1*term4; + + // smoothing term + if (rsq3 > rsmooth_sq[itype][jtype]) { + rcu = r3*rsq3; + rqu = rsq3*rsq3; + sme = c5[itype][jtype]*rqu*r3 + c4[itype][jtype]*rqu + c3[itype][jtype]*rcu + + c2[itype][jtype]*rsq3 + c1[itype][jtype]*r3 + c0[itype][jtype]; + smf = 5.0*c5[itype][jtype]*rqu + 4.0*c4[itype][jtype]*rcu + + 3.0*c3[itype][jtype]*rsq3 + 2.0*c2[itype][jtype]*r3 + c1[itype][jtype]; + forcebuck6d = forcebuck6d*sme + ebuck6d*smf; + ebuck6d *= sme; + } + } else forcebuck6d = 0.0; + + // add forces of additional LJ interaction + + fpair = forcebuck6d * r32inv; + if (newton_pair || i1 < nlocal) { + f[i1][0] += delx3*fpair; + f[i1][1] += dely3*fpair; + f[i1][2] += delz3*fpair; + } + if (newton_pair || i3 < nlocal) { + f[i3][0] -= delx3*fpair; + f[i3][1] -= dely3*fpair; + f[i3][2] -= delz3*fpair; + } + + evdwl = 0.0; + if (eflag) { + if (rsq3 < cut_ljsq[itype][jtype]) { + evdwl = ebuck6d - offset[itype][jtype]; + } + } + + //update pair energy and velocities + + if (evflag) force->pair->ev_tally(i1,i3,nlocal,newton_pair, + evdwl,0.0,fpair,delx3,dely3,delz3); + + tk = multiplicity[type]*acos(c)-th0[type]; + + if (eflag) eangle = k[type]*(1.0+cos(tk)); + + a = k[type]*multiplicity[type]*sin(tk)*s; + + a11 = a*c / rsq1; + a12 = -a / (r1*r2); + a22 = a*c / rsq2; + + f1[0] = a11*delx1 + a12*delx2; + f1[1] = a11*dely1 + a12*dely2; + f1[2] = a11*delz1 + a12*delz2; + f3[0] = a22*delx2 + a12*delx1; + f3[1] = a22*dely2 + a12*dely1; + f3[2] = a22*delz2 + a12*delz1; + + // apply force to each of 3 atoms + + if (newton_bond || i1 < nlocal) { + f[i1][0] += f1[0]; + f[i1][1] += f1[1]; + f[i1][2] += f1[2]; + } + + if (newton_bond || i2 < nlocal) { + f[i2][0] -= f1[0] + f3[0]; + f[i2][1] -= f1[1] + f3[1]; + f[i2][2] -= f1[2] + f3[2]; + } + + if (newton_bond || i3 < nlocal) { + f[i3][0] += f3[0]; + f[i3][1] += f3[1]; + f[i3][2] += f3[2]; + } + + if (evflag) ev_tally(i1,i2,i3,nlocal,newton_bond,eangle,f1,f3, + delx1,dely1,delz1,delx2,dely2,delz2); + } +} + +/* ---------------------------------------------------------------------- */ + +void AngleCosineBuck6d::allocate() +{ + allocated = 1; + int n = atom->nangletypes; + + memory->create(k,n+1,"angle:k"); + memory->create(multiplicity,n+1,"angle:multiplicity"); + memory->create(th0,n+1,"angle:th0"); + memory->create(setflag,n+1,"angle:setflag"); + for (int i = 1; i <= n; i++) setflag[i] = 0; +} + +/* ---------------------------------------------------------------------- + set coeffs for one or more types +------------------------------------------------------------------------- */ + +void AngleCosineBuck6d::coeff(int narg, char **arg) +{ + if (narg != 4) error->all(FLERR,"Incorrect args for angle coefficients"); + if (!allocated) allocate(); + + int ilo,ihi; + force->bounds(FLERR,arg[0],atom->nangletypes,ilo,ihi); + + double c_one = force->numeric(FLERR,arg[1]); + int n_one = force->inumeric(FLERR,arg[2]); + int th0_one = force->numeric(FLERR,arg[3]); + if (n_one <= 0) error->all(FLERR,"Incorrect args for angle coefficients"); + + + int count = 0; + for (int i = ilo; i <= ihi; i++) { + k[i] = c_one; + multiplicity[i] = n_one; + // transform offset angle to radians + th0[i] = th0_one/180.0 * MY_PI; + + setflag[i] = 1; + count++; + } + + if (count == 0) error->all(FLERR,"Incorrect args for angle coefficients"); +} + +/* ---------------------------------------------------------------------- + check special_bond settings are valid and initialize vdwl parameters +------------------------------------------------------------------------- */ + +void AngleCosineBuck6d::init_style() +{ + // set local ptrs to buck6d 13 arrays setup by Pair + int itmp; + if (force->pair == NULL) + error->all(FLERR,"Angle cosine/buck6d is incompatible with Pair style"); + cut_ljsq = (double **) force->pair->extract("cut_ljsq",itmp); + buck6d1 = (double **) force->pair->extract("buck6d1",itmp); + buck6d2 = (double **) force->pair->extract("buck6d2",itmp); + buck6d3 = (double **) force->pair->extract("buck6d3",itmp); + buck6d4 = (double **) force->pair->extract("buck6d4",itmp); + rsmooth_sq = (double **) force->pair->extract("rsmooth_sq",itmp); + c0 = (double **) force->pair->extract("c0",itmp); + c1 = (double **) force->pair->extract("c1",itmp); + c2 = (double **) force->pair->extract("c2",itmp); + c3 = (double **) force->pair->extract("c3",itmp); + c4 = (double **) force->pair->extract("c4",itmp); + c5 = (double **) force->pair->extract("c5",itmp); + offset = (double **) force->pair->extract("offset",itmp); + if (!buck6d1 || !buck6d2 || !buck6d3 || !buck6d4 || !c0 || !c1 || !c2) + error->all(FLERR,"Angle cosine/buck6d is incompatible with Pair style"); + + // special bonds must be x 0 x or double counting + if (force->special_lj[2] != 0.0) + error->all(FLERR,"Angle style requires special_bonds lj = x,0,x;" + " otherwise buck6d 1-3 interaction are counted twice"); +} + +/* ---------------------------------------------------------------------- */ + +double AngleCosineBuck6d::equilibrium_angle(int i) +{ + return MY_PI; +} + +/* ---------------------------------------------------------------------- + proc 0 writes out coeffs to restart file +------------------------------------------------------------------------- */ + +void AngleCosineBuck6d::write_restart(FILE *fp) +{ + fwrite(&k[1],sizeof(double),atom->nangletypes,fp); + fwrite(&multiplicity[1],sizeof(int),atom->nangletypes,fp); + fwrite(&th0[1],sizeof(double),atom->nangletypes,fp); +} + +/* ---------------------------------------------------------------------- + proc 0 reads coeffs from restart file, bcasts them +------------------------------------------------------------------------- */ + +void AngleCosineBuck6d::read_restart(FILE *fp) +{ + allocate(); + + if (comm->me == 0) { + fread(&k[1],sizeof(double),atom->nangletypes,fp); + fread(&multiplicity[1],sizeof(int),atom->nangletypes,fp); + fread(&th0[1],sizeof(double),atom->nangletypes,fp); + } + + MPI_Bcast(&k[1],atom->nangletypes,MPI_DOUBLE,0,world); + MPI_Bcast(&multiplicity[1],atom->nangletypes,MPI_INT,0,world); + MPI_Bcast(&th0[1],atom->nangletypes,MPI_INT,0,world); + for (int i = 1; i <= atom->nangletypes; i++) setflag[i] = 1; +} + + +/* ---------------------------------------------------------------------- + proc 0 writes to data file +------------------------------------------------------------------------- */ + +void AngleCosineBuck6d::write_data(FILE *fp) +{ + for (int i = 1; i <= atom->nangletypes; i++) { + fprintf(fp,"%d %g %d %d\n",i,k[i],multiplicity[i],th0[i]); + } +} + +/* ---------------------------------------------------------------------- */ + +double AngleCosineBuck6d::single(int type, int i1, int i2, int i3) +{ + double **x = atom->x; + + double delx1 = x[i1][0] - x[i2][0]; + double dely1 = x[i1][1] - x[i2][1]; + double delz1 = x[i1][2] - x[i2][2]; + domain->minimum_image(delx1,dely1,delz1); + double r1 = sqrt(delx1*delx1 + dely1*dely1 + delz1*delz1); + + double delx2 = x[i3][0] - x[i2][0]; + double dely2 = x[i3][1] - x[i2][1]; + double delz2 = x[i3][2] - x[i2][2]; + domain->minimum_image(delx2,dely2,delz2); + double r2 = sqrt(delx2*delx2 + dely2*dely2 + delz2*delz2); + + double c = delx1*delx2 + dely1*dely2 + delz1*delz2; + c /= r1*r2; + if (c > 1.0) c = 1.0; + if (c < -1.0) c = -1.0; + + double tk = multiplicity[type]*acos(c)-th0[type]; + + return k[type]*(1.0+cos(tk)); +} diff --git a/src/USER-MOFFF/angle_cosine_buck6d.h b/src/USER-MOFFF/angle_cosine_buck6d.h new file mode 100644 index 0000000000..e021992b94 --- /dev/null +++ b/src/USER-MOFFF/angle_cosine_buck6d.h @@ -0,0 +1,62 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef ANGLE_CLASS + +AngleStyle(cosine/buck6d, AngleCosineBuck6d) + +#else + +#ifndef LMP_ANGLE_COSINE_BUCK6D_H +#define LMP_ANGLE_COSINE_BUCK6D_H + +#include +#include "angle.h" + +namespace LAMMPS_NS { + +class AngleCosineBuck6d : public Angle { + public: + AngleCosineBuck6d(class LAMMPS *); + virtual ~AngleCosineBuck6d(); + virtual void compute(int, int); + void coeff(int, char **); + void init_style(); + double equilibrium_angle(int); + void write_restart(FILE *); + void read_restart(FILE *); + void write_data(FILE *); + double single(int, int, int, int); + + protected: + double *k,*th0; + double *eps,*d0; + double **buck6d1,**buck6d2,**buck6d3,**buck6d4,**cut_ljsq; + double **c0,**c1,**c2,**c3,**c4,**c5,**rsmooth_sq,**offset; + int *multiplicity; + + void allocate(); +}; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + +E: Incorrect args for angle coefficients + +Self-explanatory. Check the input script or data file. + +*/ diff --git a/src/USER-MOFFF/improper_inversion_harmonic.cpp b/src/USER-MOFFF/improper_inversion_harmonic.cpp new file mode 100644 index 0000000000..9e8a419eac --- /dev/null +++ b/src/USER-MOFFF/improper_inversion_harmonic.cpp @@ -0,0 +1,337 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Hendrik Heenen (Technical University of Munich) + and Rochus Schmid (Ruhr-Universitaet Bochum) + [ based on improper_fourier.cpp Loukas D. Peristeras (Scienomics SARL) ] + [ based on improper_umbrella.cpp Tod A Pascal (Caltech) ] + [ abbreviated from and verified via DLPOLY2.0 ] +------------------------------------------------------------------------- */ + +#include +#include +#include +#include "string.h" +#include "improper_inversion_harmonic.h" +#include "atom.h" +#include "comm.h" +#include "neighbor.h" +#include "domain.h" +#include "force.h" +#include "update.h" +#include "math_const.h" +#include "memory.h" +#include "error.h" + +using namespace LAMMPS_NS; +using namespace MathConst; + +#define TOLERANCE 0.05 +#define SMALL 0.001 + +/* ---------------------------------------------------------------------- */ + +ImproperInversionHarmonic::ImproperInversionHarmonic(LAMMPS *lmp) : Improper(lmp) +{ + writedata = 1; +} + +/* ---------------------------------------------------------------------- */ + +ImproperInversionHarmonic::~ImproperInversionHarmonic() +{ + if (allocated) { + memory->destroy(setflag); + memory->destroy(kw); + memory->destroy(w0); + } +} + +/* ---------------------------------------------------------------------- */ + +void ImproperInversionHarmonic::compute(int eflag, int vflag) +{ + int i1,i2,i3,i4,n,type; + double vb1x,vb1y,vb1z,vb2x,vb2y,vb2z,vb3x,vb3y,vb3z; + double rrvb1,rrvb2,rrvb3,rr2vb1,rr2vb2,rr2vb3; + + if (eflag || vflag) ev_setup(eflag,vflag); + else evflag = 0; + + double **x = atom->x; + int **improperlist = neighbor->improperlist; + int nimproperlist = neighbor->nimproperlist; + + for (n = 0; n < nimproperlist; n++) { + i1 = improperlist[n][0]; + i2 = improperlist[n][1]; + i3 = improperlist[n][2]; + i4 = improperlist[n][3]; + type = improperlist[n][4]; + + // 1st bond - IJ + + vb1x = x[i2][0] - x[i1][0]; + vb1y = x[i2][1] - x[i1][1]; + vb1z = x[i2][2] - x[i1][2]; + rrvb1 = 1.0/sqrt(vb1x*vb1x+vb1y*vb1y+vb1z*vb1z); + rr2vb1 = rrvb1*rrvb1; + + // 2nd bond - IK + + vb2x = x[i3][0] - x[i1][0]; + vb2y = x[i3][1] - x[i1][1]; + vb2z = x[i3][2] - x[i1][2]; + rrvb2 = 1.0/sqrt(vb2x*vb2x+vb2y*vb2y+vb2z*vb2z); + rr2vb2 = rrvb2*rrvb2; + + // 3rd bond - IL + + vb3x = x[i4][0] - x[i1][0]; + vb3y = x[i4][1] - x[i1][1]; + vb3z = x[i4][2] - x[i1][2]; + rrvb3 = 1.0/sqrt(vb3x*vb3x+vb3y*vb3y+vb3z*vb3z); + rr2vb3 = rrvb3*rrvb3; + + // compute all three inversion angles + invang(i1,i2,i3,i4, type,evflag,eflag, + vb3x, vb3y, vb3z, rrvb3, rr2vb3, + vb2x, vb2y, vb2z, rrvb2, rr2vb2, + vb1x, vb1y, vb1z, rrvb1, rr2vb1); + invang(i1,i3,i4,i2, type,evflag,eflag, + vb1x, vb1y, vb1z, rrvb1, rr2vb1, + vb3x, vb3y, vb3z, rrvb3, rr2vb3, + vb2x, vb2y, vb2z, rrvb2, rr2vb2); + invang(i1,i4,i2,i3, type,evflag,eflag, + vb2x, vb2y, vb2z, rrvb2, rr2vb2, + vb1x, vb1y, vb1z, rrvb1, rr2vb1, + vb3x, vb3y, vb3z, rrvb3, rr2vb3); + } +} + +/* ---------------------------------------------------------------------- + compute inversion angles + energy and forces +------------------------------------------------------------------------- */ + +void ImproperInversionHarmonic::invang(const int &i1,const int &i2, + const int &i3,const int &i4, + const int &type,const int &evflag,const int &eflag, + const double &vb1x, const double &vb1y, const double &vb1z, + const double &rrvb1, const double &rr2vb1, + const double &vb2x, const double &vb2y, const double &vb2z, + const double &rrvb2, const double &rr2vb2, + const double &vb3x, const double &vb3y, const double &vb3z, + const double &rrvb3, const double &rr2vb3) +{ + double eimproper,f1[3],f2[3],f3[3],f4[3]; + double omega,cosomega,domega,gomega,rjk,rjl; + double upx,upy,upz,upn,rup,umx,umy,umz,umn,rum,wwr; + double rucb,rudb,rvcb,rvdb,rupupn,rumumn; + + double **x = atom->x; + double **f = atom->f; + int nlocal = atom->nlocal; + int newton_bond = force->newton_bond; + + eimproper = 0.0; + + // scalar products of IJ*IK and IJ*IL + rjk=vb3x*vb2x+vb3y*vb2y+vb3z*vb2z; + rjl=vb1x*vb3x+vb1y*vb3y+vb1z*vb3z; + + // unit-vector: IK+IL + upx=vb2x*rrvb2+vb1x*rrvb1; + upy=vb2y*rrvb2+vb1y*rrvb1; + upz=vb2z*rrvb2+vb1z*rrvb1; + upn=1.0/sqrt(upx*upx+upy*upy+upz*upz); + upx=upx*upn; + upy=upy*upn; + upz=upz*upn; + rup=vb3x*upx+vb3y*upy+vb3z*upz; + + // unit-vector: IK-IL + umx=vb2x*rrvb2-vb1x*rrvb1; + umy=vb2y*rrvb2-vb1y*rrvb1; + umz=vb2z*rrvb2-vb1z*rrvb1; + umn=1.0/sqrt(umx*umx+umy*umy+umz*umz); + umx=umx*umn; + umy=umy*umn; + umz=umz*umn; + rum=vb3x*umx+vb3y*umy+vb3z*umz; + + // angle theta + wwr=sqrt(rup*rup+rum*rum); + + cosomega=wwr*rrvb3; + + if (cosomega > 1.0) cosomega = 1.0; + + omega=acos(cosomega); + + domega = acos(cosomega)-w0[type]; + if (eflag) eimproper = kw[type]*(domega*domega); + + // kw[type] is divided by 3 -> threefold contribution + gomega=0.0; + if (omega*omega > 1.0e-24) gomega=2.0*kw[type]*(domega)/(sin(omega)); + + // projection IK and IL on unit vectors and contribution on IK and IL + rucb = rjk-rup*(vb2x*upx+vb2y*upy+vb2z*upz); + rudb = rjl-rup*(vb1x*upx+vb1y*upy+vb1z*upz); + rvcb = rjk-rum*(vb2x*umx+vb2y*umy+vb2z*umz); + rvdb = rjl-rum*(vb1x*umx+vb1y*umy+vb1z*umz); + + rupupn = rup*upn; + rumumn = rum*umn; + + // force contributions of angle + f2[0]=gomega*(-cosomega*vb3x*rr2vb3+rrvb3*(rup*upx+rum*umx)/wwr); + f2[1]=gomega*(-cosomega*vb3y*rr2vb3+rrvb3*(rup*upy+rum*umy)/wwr); + f2[2]=gomega*(-cosomega*vb3z*rr2vb3+rrvb3*(rup*upz+rum*umz)/wwr); + + f3[0]=gomega*rrvb3*(rupupn*rrvb2*(vb3x-rup*upx-rucb*vb2x*rr2vb2) + + rumumn*rrvb2*(vb3x-rum*umx-rvcb*vb2x*rr2vb2))/wwr; + f3[1]=gomega*rrvb3*(rupupn*rrvb2*(vb3y-rup*upy-rucb*vb2y*rr2vb2) + + rumumn*rrvb2*(vb3y-rum*umy-rvcb*vb2y*rr2vb2))/wwr; + f3[2]=gomega*rrvb3*(rupupn*rrvb2*(vb3z-rup*upz-rucb*vb2z*rr2vb2) + + rumumn*rrvb2*(vb3z-rum*umz-rvcb*vb2z*rr2vb2))/wwr; + + f4[0]=gomega*rrvb3*(rupupn*rrvb1*(vb3x-rup*upx-rudb*vb1x*rr2vb1) - + rumumn*rrvb1*(vb3x-rum*umx-rvdb*vb1x*rr2vb1))/wwr; + f4[1]=gomega*rrvb3*(rupupn*rrvb1*(vb3y-rup*upy-rudb*vb1y*rr2vb1) - + rumumn*rrvb1*(vb3y-rum*umy-rvdb*vb1y*rr2vb1))/wwr; + f4[2]=gomega*rrvb3*(rupupn*rrvb1*(vb3z-rup*upz-rudb*vb1z*rr2vb1) - + rumumn*rrvb1*(vb3z-rum*umz-rvdb*vb1z*rr2vb1))/wwr; + + f1[0] = -(f2[0] + f3[0] + f4[0]); + f1[1] = -(f2[1] + f3[1] + f4[1]); + f1[2] = -(f2[2] + f3[2] + f4[2]); + + if (newton_bond || i1 < nlocal) { + f[i1][0] += f1[0]; + f[i1][1] += f1[1]; + f[i1][2] += f1[2]; + } + + if (newton_bond || i2 < nlocal) { + f[i2][0] += f2[0]; + f[i2][1] += f2[1]; + f[i2][2] += f2[2]; + } + + if (newton_bond || i3 < nlocal) { + f[i3][0] += f3[0]; + f[i3][1] += f3[1]; + f[i3][2] += f3[2]; + } + + if (newton_bond || i4 < nlocal) { + f[i4][0] += f4[0]; + f[i4][1] += f4[1]; + f[i4][2] += f4[2]; + } + + double rb1x, rb1y, rb1z, rb2x, rb2y, rb2z, rb3x, rb3y, rb3z; + if (evflag) + + rb3x = vb1x - vb2x; + rb3y = vb1y - vb2y; + rb3z = vb1z - vb2z; + + ev_tally(i1,i2,i3,i4,nlocal,newton_bond,eimproper,f2,f3,f4, + vb3x,vb3y,vb3z, + vb2x,vb2y,vb2z, + rb3x,rb3y,rb3z); + } + +/* ---------------------------------------------------------------------- */ + +void ImproperInversionHarmonic::allocate() +{ + allocated = 1; + int n = atom->nimpropertypes; + + memory->create(kw,n+1,"improper:kw"); + memory->create(w0,n+1,"improper:w0"); + + memory->create(setflag,n+1,"improper:setflag"); + for (int i = 1; i <= n; i++) setflag[i] = 0; +} + +/* ---------------------------------------------------------------------- + set coeffs for one type +------------------------------------------------------------------------- */ + +void ImproperInversionHarmonic::coeff(int narg, char **arg) +{ + + if (narg != 3) error->all(FLERR,"Incorrect args for improper coefficients"); + if (!allocated) allocate(); + + int ilo,ihi; + force->bounds(FLERR,arg[0],atom->nimpropertypes,ilo,ihi); + + double k_one = force->numeric(FLERR,arg[1]); + double w_one = force->numeric(FLERR,arg[2]); + + // convert w0 from degrees to radians + + int count = 0; + for (int i = ilo; i <= ihi; i++) { + kw[i] = k_one/3.0; // parameter division due to 3 vector averaging + w0[i] = w_one/180.0 * MY_PI; + setflag[i] = 1; + count++; + } + + if (count == 0) error->all(FLERR,"Incorrect args for improper coefficients"); +} + +/* ---------------------------------------------------------------------- + proc 0 writes out coeffs to restart file +------------------------------------------------------------------------- */ + +void ImproperInversionHarmonic::write_restart(FILE *fp) +{ + fwrite(&kw[1],sizeof(double),atom->nimpropertypes,fp); + fwrite(&w0[1],sizeof(double),atom->nimpropertypes,fp); +} + +/* ---------------------------------------------------------------------- + proc 0 reads coeffs from restart file, bcasts them +------------------------------------------------------------------------- */ + +void ImproperInversionHarmonic::read_restart(FILE *fp) +{ + allocate(); + + if (comm->me == 0) { + fread(&kw[1],sizeof(double),atom->nimpropertypes,fp); + fread(&w0[1],sizeof(double),atom->nimpropertypes,fp); + } + MPI_Bcast(&kw[1],atom->nimpropertypes,MPI_DOUBLE,0,world); + MPI_Bcast(&w0[1],atom->nimpropertypes,MPI_DOUBLE,0,world); + + for (int i = 1; i <= atom->nimpropertypes; i++) setflag[i] = 1; +} + +/* ---------------------------------------------------------------------- + proc 0 writes to data file +------------------------------------------------------------------------- */ + +void ImproperInversionHarmonic::write_data(FILE *fp) +{ + for (int i = 1; i <= atom->nimpropertypes; i++) + fprintf(fp,"%d %g %g\n",i,kw[i],w0[i]/MY_PI*180.0); +} diff --git a/src/USER-MOFFF/improper_inversion_harmonic.h b/src/USER-MOFFF/improper_inversion_harmonic.h new file mode 100644 index 0000000000..fd36389d20 --- /dev/null +++ b/src/USER-MOFFF/improper_inversion_harmonic.h @@ -0,0 +1,54 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef IMPROPER_CLASS + +ImproperStyle(inversion/harmonic,ImproperInversionHarmonic) + +#else + +#ifndef LMP_IMPROPER_INVERSION_HARMONIC_H +#define LMP_IMPROPER_INVERSION_HARMONIC_H + +#include +#include "improper.h" + +namespace LAMMPS_NS { + +class ImproperInversionHarmonic : public Improper { + public: + ImproperInversionHarmonic(class LAMMPS *); + virtual ~ImproperInversionHarmonic(); + virtual void compute(int, int); + void coeff(int, char **); + void write_restart(FILE *); + void read_restart(FILE *); + void write_data(FILE *); + + protected: + double *kw, *w0; + void invang(const int &i1,const int &i2,const int &i3,const int &i4, + const int &type,const int &evflag,const int &eflag, + const double &vb1x, const double &vb1y, const double &vb1z, + const double &rrvb1, const double &rr2vb1, + const double &vb2x, const double &vb2y, const double &vb2z, + const double &rrvb2, const double &rr2vb2, + const double &vb3x, const double &vb3y, const double &vb3z, + const double &rrvb3, const double &rr2vb3); + void allocate(); +}; + +} + +#endif +#endif diff --git a/src/USER-MOFFF/pair_buck6d_coul_gauss_dsf.cpp b/src/USER-MOFFF/pair_buck6d_coul_gauss_dsf.cpp new file mode 100644 index 0000000000..415348cbec --- /dev/null +++ b/src/USER-MOFFF/pair_buck6d_coul_gauss_dsf.cpp @@ -0,0 +1,590 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Hendrik Heenen (Technical University of Munich) + and Rochus Schmid (Ruhr-Universitaet Bochum) + References: Bureekaew and Schmid, Phys. Status Solidi B 250, 1128 (2013) + Fennell and Gezelter, JCP 124, 234104 (2006) +------------------------------------------------------------------------- */ + +#include +#include +#include +#include +#include "pair_buck6d_coul_gauss_dsf.h" +#include "atom.h" +#include "comm.h" +#include "force.h" +#include "neighbor.h" +#include "neigh_list.h" +#include "memory.h" +#include "math_const.h" +#include "error.h" +#include "math_special.h" + +using namespace LAMMPS_NS; +using namespace MathConst; + +/* ---------------------------------------------------------------------- */ + +PairBuck6dCoulGaussDSF::PairBuck6dCoulGaussDSF(LAMMPS *lmp) : Pair(lmp) +{ + single_enable = 1; + writedata = 1; +} + +/* ---------------------------------------------------------------------- */ + +PairBuck6dCoulGaussDSF::~PairBuck6dCoulGaussDSF() +{ + if (!copymode) { + if (allocated) { + memory->destroy(setflag); + memory->destroy(cutsq); + + memory->destroy(cut_lj); + memory->destroy(cut_ljsq); + memory->destroy(alpha_ij); + memory->destroy(f_shift_ij); + memory->destroy(e_shift_ij); + memory->destroy(buck6d1); + memory->destroy(buck6d2); + memory->destroy(buck6d3); + memory->destroy(buck6d4); + memory->destroy(c0); + memory->destroy(c1); + memory->destroy(c2); + memory->destroy(c3); + memory->destroy(c4); + memory->destroy(c5); + memory->destroy(rsmooth_sq); + memory->destroy(offset); + } + } +} + +/* ---------------------------------------------------------------------- */ + +void PairBuck6dCoulGaussDSF::compute(int eflag, int vflag) +{ + int i,j,ii,jj,inum,jnum,itype,jtype; + double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul,fpair; + double r,rsq,r2inv,r6inv,r14inv,rexp,forcecoul,forcebuck6d,factor_coul,factor_lj; + double term1,term2,term3,term4,term5; + double rcu,rqu,sme,smf,ebuck6d; + double prefactor,erfcc,erfcd,t,arg; + int *ilist,*jlist,*numneigh,**firstneigh; + + evdwl = ecoul = 0.0; + if (eflag || vflag) ev_setup(eflag,vflag); + else evflag = vflag_fdotr = 0; + + double **x = atom->x; + double **f = atom->f; + double *q = atom->q; + int *type = atom->type; + int nlocal = atom->nlocal; + double *special_lj = force->special_lj; + double *special_coul = force->special_coul; + int newton_pair = force->newton_pair; + double qqrd2e = force->qqrd2e; + + inum = list->inum; + ilist = list->ilist; + numneigh = list->numneigh; + firstneigh = list->firstneigh; + + // loop over neighbors of my atoms + + for (ii = 0; ii < inum; ii++) { + i = ilist[ii]; + qtmp = q[i]; + xtmp = x[i][0]; + ytmp = x[i][1]; + ztmp = x[i][2]; + itype = type[i]; + jlist = firstneigh[i]; + jnum = numneigh[i]; + + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + factor_lj = special_lj[sbmask(j)]; + factor_coul = special_coul[sbmask(j)]; + j &= NEIGHMASK; + + delx = xtmp - x[j][0]; + dely = ytmp - x[j][1]; + delz = ztmp - x[j][2]; + rsq = delx*delx + dely*dely + delz*delz; + jtype = type[j]; + + if (rsq < cutsq[itype][jtype]) { + r2inv = 1.0/rsq; + r = sqrt(rsq); + + if (rsq < cut_ljsq[itype][jtype]) { + r6inv = r2inv*r2inv*r2inv; + r14inv = r6inv*r6inv*r2inv; + rexp = exp(-r*buck6d2[itype][jtype]); + term1 = buck6d3[itype][jtype]*r6inv; + term2 = buck6d4[itype][jtype]*r14inv; + term3 = term2*term2; + term4 = 1.0/(1.0 + term2); + term5 = 1.0/(1.0 + 2.0*term2 + term3); + forcebuck6d = buck6d1[itype][jtype]*buck6d2[itype][jtype]*r*rexp; + forcebuck6d -= term1*(6.0*term4 - term5*14.0*term2); + ebuck6d = buck6d1[itype][jtype]*rexp - term1*term4; + + // smoothing term + if (rsq > rsmooth_sq[itype][jtype]) { + rcu = r*rsq; + rqu = rsq*rsq; + sme = c5[itype][jtype]*rqu*r + c4[itype][jtype]*rqu + c3[itype][jtype]*rcu + + c2[itype][jtype]*rsq + c1[itype][jtype]*r + c0[itype][jtype]; + smf = 5.0*c5[itype][jtype]*rqu + 4.0*c4[itype][jtype]*rcu + + 3.0*c3[itype][jtype]*rsq + 2.0*c2[itype][jtype]*r + c1[itype][jtype]; + // forcebuck6d is -dE/dr*r + forcebuck6d = forcebuck6d*sme - ebuck6d*smf*r; //RS was here: changed this from +E*smf to -E*smf*r + ebuck6d *= sme; + } + } else forcebuck6d = 0.0; + + if (rsq < cut_coulsq) { + prefactor = qqrd2e*qtmp*q[j]/r; + + //below: parametrization for erfcc = erf(alpha_ij[itype][jtype]*r); + arg = alpha_ij[itype][jtype]*r; + erfcd = MathSpecial::expmsq(arg); + erfcc = 1 - (MathSpecial::my_erfcx(arg) * erfcd); + + forcecoul = prefactor * ((erfcc/r) - (2.0/MY_PIS*alpha_ij[itype][jtype]*erfcd) + + r*f_shift_ij[itype][jtype]) * r; + + if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*prefactor; + } else forcecoul = 0.0; + + fpair = (forcecoul + factor_lj*forcebuck6d) * r2inv; + f[i][0] += delx*fpair; + f[i][1] += dely*fpair; + f[i][2] += delz*fpair; + if (newton_pair || j < nlocal) { + f[j][0] -= delx*fpair; + f[j][1] -= dely*fpair; + f[j][2] -= delz*fpair; + } + + if (eflag) { + if (rsq < cut_ljsq[itype][jtype]) { + evdwl = ebuck6d - offset[itype][jtype]; + evdwl *= factor_lj; + } else evdwl = 0.0; + + if (rsq < cut_coulsq) { + ecoul = prefactor * (erfcc - r*e_shift_ij[itype][jtype] - + rsq*f_shift_ij[itype][jtype]); + if (factor_coul < 1.0) ecoul -= (1.0-factor_coul)*prefactor; + } else ecoul = 0.0; + } + + if (evflag) ev_tally(i,j,nlocal,newton_pair, + evdwl,ecoul,fpair,delx,dely,delz); + } + } + } + + if (vflag_fdotr) virial_fdotr_compute(); +} + +/* ---------------------------------------------------------------------- + allocate all arrays +------------------------------------------------------------------------- */ + +void PairBuck6dCoulGaussDSF::allocate() +{ + allocated = 1; + int n = atom->ntypes; + + memory->create(setflag,n+1,n+1,"pair:setflag"); + for (int i = 1; i <= n; i++) + for (int j = i; j <= n; j++) + setflag[i][j] = 0; + + memory->create(cutsq,n+1,n+1,"pair:cutsq"); + + memory->create(cut_lj,n+1,n+1,"pair:cut_lj"); + memory->create(cut_ljsq,n+1,n+1,"pair:cut_ljsq"); + memory->create(alpha_ij,n+1,n+1,"pair:alpha_ij"); + memory->create(f_shift_ij,n+1,n+1,"pair:f_shift_ij"); + memory->create(e_shift_ij,n+1,n+1,"pair:e_shift_ij"); + memory->create(buck6d1,n+1,n+1,"pair:buck6d1"); + memory->create(buck6d2,n+1,n+1,"pair:buck6d2"); + memory->create(buck6d3,n+1,n+1,"pair:buck6d3"); + memory->create(buck6d4,n+1,n+1,"pair:buck6d4"); + memory->create(c0,n+1,n+1,"pair:c0"); + memory->create(c1,n+1,n+1,"pair:c1"); + memory->create(c2,n+1,n+1,"pair:c2"); + memory->create(c3,n+1,n+1,"pair:c3"); + memory->create(c4,n+1,n+1,"pair:c4"); + memory->create(c5,n+1,n+1,"pair:c5"); + memory->create(rsmooth_sq,n+1,n+1,"pair:rsmooth_sq"); + memory->create(offset,n+1,n+1,"pair:offset"); +} + +/* ---------------------------------------------------------------------- + global settings +------------------------------------------------------------------------- */ + +void PairBuck6dCoulGaussDSF::settings(int narg, char **arg) +{ + if (narg < 2 || narg > 3) error->all(FLERR,"Illegal pair_style command"); + + vdwl_smooth = force->numeric(FLERR,arg[0]); + + cut_lj_global = force->numeric(FLERR,arg[1]); + if (narg == 2) cut_coul = cut_lj_global; + else cut_coul = force->numeric(FLERR,arg[2]); + + // reset cutoffs that have been explicitly set + + if (allocated) { + int i,j; + for (i = 1; i <= atom->ntypes; i++) + for (j = i+1; j <= atom->ntypes; j++) + if (setflag[i][j]) + cut_lj[i][j] = cut_lj_global; + } +} + +/* ---------------------------------------------------------------------- + set coeffs for one or more type pairs +------------------------------------------------------------------------- */ + +void PairBuck6dCoulGaussDSF::coeff(int narg, char **arg) +{ + if (narg < 7 || narg > 8) + error->all(FLERR,"Incorrect args for pair coefficients"); + if (!allocated) allocate(); + + int ilo,ihi,jlo,jhi; + force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi); + force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi); + + double buck6d1_one = force->numeric(FLERR,arg[2]); + double buck6d2_one = force->numeric(FLERR,arg[3]); + double buck6d3_one = force->numeric(FLERR,arg[4]); + double buck6d4_one = force->numeric(FLERR,arg[5]); + double alpha_one = force->numeric(FLERR,arg[6]); + + double cut_lj_one = cut_lj_global; + if (narg == 8) cut_lj_one = force->numeric(FLERR,arg[7]); + + int count = 0; + for (int i = ilo; i <= ihi; i++) { + for (int j = MAX(jlo,i); j <= jhi; j++) { + buck6d1[i][j] = buck6d1_one; + buck6d2[i][j] = buck6d2_one; + buck6d3[i][j] = buck6d3_one; + buck6d4[i][j] = buck6d4_one; + alpha_ij[i][j] = alpha_one; + cut_lj[i][j] = cut_lj_one; + setflag[i][j] = 1; + count++; + } + } + + if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients"); +} + +/* ---------------------------------------------------------------------- + init specific to this pair style +------------------------------------------------------------------------- */ + +void PairBuck6dCoulGaussDSF::init_style() +{ + if (!atom->q_flag) + error->all(FLERR,"Pair style buck6d/coul/dsf requires atom attribute q"); + + neighbor->request(this,instance_me); + + cut_coulsq = cut_coul * cut_coul; +} + +/* ---------------------------------------------------------------------- + init for one type pair i,j and corresponding j,i +------------------------------------------------------------------------- */ + +double PairBuck6dCoulGaussDSF::init_one(int i, int j) +{ + if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set"); + + double cut = MAX(cut_lj[i][j],cut_coul); + cut_ljsq[i][j] = cut_lj[i][j] * cut_lj[i][j]; + + //calculation of smoothing coefficients c0-c5 + c0[i][j] = c1[i][j] = c2[i][j] = c3[i][j] = c4[i][j] = c5[i][j] = 0.0; + rsmooth_sq[i][j] = cut_ljsq[i][j]; + if (vdwl_smooth < 1.0) { + double rsm = vdwl_smooth * cut_lj[i][j]; + double rsm_sq = rsm * rsm; + double denom = pow((cut_lj[i][j]-rsm),5.0); + c0[i][j] = cut_lj[i][j]*cut_ljsq[i][j]*(cut_ljsq[i][j]- + 5.0*cut_lj[i][j]*rsm+10.0*rsm_sq)/denom; + c1[i][j] = -30.0*(cut_ljsq[i][j]*rsm_sq)/denom; + c2[i][j] = 30.0*(cut_ljsq[i][j]*rsm + cut_lj[i][j]*rsm_sq)/denom; + c3[i][j] = -10.0*(cut_ljsq[i][j] + 4.0*cut_lj[i][j]*rsm + rsm_sq)/denom; + c4[i][j] = 15.0*(cut_lj[i][j]+rsm)/denom; + c5[i][j] = -6.0/denom; + rsmooth_sq[i][j] = rsm_sq; + } + + // if offset_flag, shift is only invoked if there is not already smoothing + if (offset_flag && vdwl_smooth >= 1.0) { + double term1 = buck6d3[i][j]/pow(cut_lj[i][j],6.0); + double term4 = 1.0/(1.0 + (buck6d4[i][j]/pow(cut_lj[i][j],14.0))); + double rexp = exp(-cut_lj[i][j]*buck6d2[i][j]); + offset[i][j] = buck6d1[i][j]*rexp - term1*term4; + } else offset[i][j] = 0.0; + + double erfcd_c = exp(-alpha_ij[i][j]*alpha_ij[i][j]*cut_coul*cut_coul); + double erfcc_c = erf(alpha_ij[i][j]*cut_coul); + f_shift_ij[i][j] = -erfcc_c/cut_coulsq + 2.0/MY_PIS*alpha_ij[i][j]*erfcd_c/cut_coul; + e_shift_ij[i][j] = erfcc_c/cut_coul - f_shift_ij[i][j]*cut_coul; + + cut_ljsq[j][i] = cut_ljsq[i][j]; + alpha_ij[j][i] = alpha_ij[i][j]; + f_shift_ij[j][i] = f_shift_ij[i][j]; + e_shift_ij[j][i] = e_shift_ij[i][j]; + buck6d1[j][i] = buck6d1[i][j]; + buck6d2[j][i] = buck6d2[i][j]; + buck6d3[j][i] = buck6d3[i][j]; + buck6d4[j][i] = buck6d4[i][j]; + c0[j][i] = c0[i][j]; + c1[j][i] = c1[i][j]; + c2[j][i] = c2[i][j]; + c3[j][i] = c3[i][j]; + c4[j][i] = c4[i][j]; + c5[j][i] = c5[i][j]; + rsmooth_sq[j][i] = rsmooth_sq[i][j]; + offset[j][i] = offset[i][j]; + + return cut; +} + +/* ---------------------------------------------------------------------- + proc 0 writes to restart file +------------------------------------------------------------------------- */ + +void PairBuck6dCoulGaussDSF::write_restart(FILE *fp) +{ + write_restart_settings(fp); + + int i,j; + for (i = 1; i <= atom->ntypes; i++) + for (j = i; j <= atom->ntypes; j++) { + fwrite(&setflag[i][j],sizeof(int),1,fp); + if (setflag[i][j]) { + fwrite(&buck6d1[i][j],sizeof(double),1,fp); + fwrite(&buck6d2[i][j],sizeof(double),1,fp); + fwrite(&buck6d3[i][j],sizeof(double),1,fp); + fwrite(&buck6d4[i][j],sizeof(double),1,fp); + fwrite(&alpha_ij[i][j],sizeof(double),1,fp); + fwrite(&cut_lj[i][j],sizeof(double),1,fp); + } + } +} + +/* ---------------------------------------------------------------------- + proc 0 reads from restart file, bcasts +------------------------------------------------------------------------- */ + +void PairBuck6dCoulGaussDSF::read_restart(FILE *fp) +{ + read_restart_settings(fp); + allocate(); + + int i,j; + int me = comm->me; + for (i = 1; i <= atom->ntypes; i++) + for (j = i; j <= atom->ntypes; j++) { + if (me == 0) fread(&setflag[i][j],sizeof(int),1,fp); + MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world); + if (setflag[i][j]) { + if (me == 0) { + fread(&buck6d1[i][j],sizeof(double),1,fp); + fread(&buck6d2[i][j],sizeof(double),1,fp); + fread(&buck6d3[i][j],sizeof(double),1,fp); + fread(&buck6d4[i][j],sizeof(double),1,fp); + fread(&alpha_ij[i][j],sizeof(double),1,fp); + fread(&cut_lj[i][j],sizeof(double),1,fp); + } + MPI_Bcast(&buck6d1[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&buck6d2[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&buck6d3[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&buck6d4[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&alpha_ij[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&cut_lj[i][j],1,MPI_DOUBLE,0,world); + } + } +} + +/* ---------------------------------------------------------------------- + proc 0 writes to restart file +------------------------------------------------------------------------- */ + +void PairBuck6dCoulGaussDSF::write_restart_settings(FILE *fp) +{ + fwrite(&vdwl_smooth,sizeof(double),1,fp); + fwrite(&cut_lj_global,sizeof(double),1,fp); + fwrite(&cut_coul,sizeof(double),1,fp); + fwrite(&offset_flag,sizeof(int),1,fp); + fwrite(&mix_flag,sizeof(int),1,fp); + fwrite(&tail_flag,sizeof(int),1,fp); +} + +/* ---------------------------------------------------------------------- + proc 0 reads from restart file, bcasts +------------------------------------------------------------------------- */ + +void PairBuck6dCoulGaussDSF::read_restart_settings(FILE *fp) +{ + if (comm->me == 0) { + fread(&vdwl_smooth,sizeof(double),1,fp); + fread(&cut_lj_global,sizeof(double),1,fp); + fread(&cut_coul,sizeof(double),1,fp); + fread(&offset_flag,sizeof(int),1,fp); + fread(&mix_flag,sizeof(int),1,fp); + fread(&tail_flag,sizeof(int),1,fp); + } + MPI_Bcast(&vdwl_smooth,1,MPI_DOUBLE,0,world); + MPI_Bcast(&cut_lj_global,1,MPI_DOUBLE,0,world); + MPI_Bcast(&cut_coul,1,MPI_DOUBLE,0,world); + MPI_Bcast(&offset_flag,1,MPI_INT,0,world); + MPI_Bcast(&mix_flag,1,MPI_INT,0,world); + MPI_Bcast(&tail_flag,1,MPI_INT,0,world); +} + +/* ---------------------------------------------------------------------- + proc 0 writes to data file +------------------------------------------------------------------------- */ + +void PairBuck6dCoulGaussDSF::write_data(FILE *fp) +{ + for (int i = 1; i <= atom->ntypes; i++) + fprintf(fp,"%d %g %g %g %g %g\n",i, + buck6d1[i][i],buck6d2[i][i],buck6d3[i][i], + buck6d4[i][i],alpha_ij[i][i]); +} + +/* ---------------------------------------------------------------------- + proc 0 writes all pairs to data file +------------------------------------------------------------------------- */ + +void PairBuck6dCoulGaussDSF::write_data_all(FILE *fp) +{ + for (int i = 1; i <= atom->ntypes; i++) + for (int j = i; j <= atom->ntypes; j++) + fprintf(fp,"%d %d %g %g %g %g %g %g\n",i,j, + buck6d1[i][j],buck6d2[i][j],buck6d3[i][j], + buck6d4[i][j],alpha_ij[i][j],cut_lj[i][j]); +} +/* ---------------------------------------------------------------------- */ + +double PairBuck6dCoulGaussDSF::single(int i, int j, int itype, int jtype, double rsq, + double factor_coul, double factor_lj, + double &fforce) +{ + double r,r2inv,r6inv,r14inv,rexp,term1,term2,term3,term4,term5; + double rcu,rqu,sme,smf; + double erfcc,erfcd,prefactor,arg; + double forcecoul,forcebuck6d,ebuck6d,phicoul,phibuck6d; + + r2inv = 1.0/rsq; + r = sqrt(rsq); + if (rsq < cut_ljsq[itype][jtype]) { + r6inv = r2inv*r2inv*r2inv; + r14inv = r6inv*r6inv*r2inv; + rexp = exp(-r*buck6d2[itype][jtype]); + term1 = buck6d3[itype][jtype]*r6inv; + term2 = buck6d4[itype][jtype]*r14inv; + term3 = term2*term2; + term4 = 1.0/(1.0 + term2); + term5 = 1.0/(1.0 + 2.0*term2 + term3); + forcebuck6d = buck6d1[itype][jtype]*buck6d2[itype][jtype]*r*rexp; + forcebuck6d -= term1*(6.0*term4 - term5*14.0*term2); + ebuck6d = buck6d1[itype][jtype]*rexp - term1*term4; + // smoothing term + if (rsq > rsmooth_sq[itype][jtype]) { + rcu = r*rsq; + rqu = rsq*rsq; + sme = c5[itype][jtype]*rqu*r + c4[itype][jtype]*rqu + c3[itype][jtype]*rcu + + c2[itype][jtype]*rsq + c1[itype][jtype]*r + c0[itype][jtype]; + smf = 5.0*c5[itype][jtype]*rqu + 4.0*c4[itype][jtype]*rcu + + 3.0*c3[itype][jtype]*rsq + 2.0*c2[itype][jtype]*r + c1[itype][jtype]; + // forcebuck6d is -dE/dr*r + forcebuck6d = forcebuck6d*sme - ebuck6d*smf*r; //RS was here: changed this from +E*smf to -E*smf*r + ebuck6d *= sme; + } + } else forcebuck6d = 0.0; + + if (rsq < cut_coulsq) { + prefactor = factor_coul * force->qqrd2e * atom->q[i] * atom->q[j] / r; + arg = alpha_ij[itype][jtype]*r; + erfcd = MathSpecial::expmsq(arg); + erfcc = 1 - (MathSpecial::my_erfcx(arg) * erfcd); + forcecoul = prefactor * ((erfcc/r) - (2.0/MY_PIS*alpha_ij[itype][jtype]*erfcd) + + r*f_shift_ij[itype][jtype]) * r; + } else forcecoul = 0.0; + + fforce = (forcecoul + factor_lj*forcebuck6d) * r2inv; + + double eng = 0.0; + if (rsq < cut_ljsq[itype][jtype]) { + phibuck6d = ebuck6d - offset[itype][jtype]; + eng += factor_lj*phibuck6d; + } + + if (rsq < cut_coulsq) { + phicoul = prefactor * (erfcc - r*e_shift_ij[itype][jtype] - + rsq*f_shift_ij[itype][jtype]); + eng += phicoul; + } + + return eng; +} + +/* ---------------------------------------------------------------------- */ + +void *PairBuck6dCoulGaussDSF::extract(const char *str, int &dim) +{ + dim = 2; + if (strcmp(str,"cut_ljsq") == 0) return (void *) cut_ljsq; + if (strcmp(str,"buck6d1") == 0) return (void *) buck6d1; + if (strcmp(str,"buck6d2") == 0) return (void *) buck6d2; + if (strcmp(str,"buck6d3") == 0) return (void *) buck6d3; + if (strcmp(str,"buck6d4") == 0) return (void *) buck6d4; + if (strcmp(str,"rsmooth_sq") == 0) return (void *) rsmooth_sq; + if (strcmp(str,"c0") == 0) return (void *) c0; + if (strcmp(str,"c1") == 0) return (void *) c1; + if (strcmp(str,"c2") == 0) return (void *) c2; + if (strcmp(str,"c3") == 0) return (void *) c3; + if (strcmp(str,"c4") == 0) return (void *) c4; + if (strcmp(str,"c5") == 0) return (void *) c5; + if (strcmp(str,"offset") == 0) return (void *) offset; + + if (strcmp(str,"cut_coul") == 0) { + dim = 0; + return (void *) &cut_coul; + } + return NULL; +} diff --git a/src/USER-MOFFF/pair_buck6d_coul_gauss_dsf.h b/src/USER-MOFFF/pair_buck6d_coul_gauss_dsf.h new file mode 100644 index 0000000000..65acc400de --- /dev/null +++ b/src/USER-MOFFF/pair_buck6d_coul_gauss_dsf.h @@ -0,0 +1,79 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS + +PairStyle(buck6d/coul/gauss/dsf,PairBuck6dCoulGaussDSF) + +#else + +#ifndef LMP_PAIR_BUCK6D_COUL_GAUSS_DSF_H +#define LMP_PAIR_BUCK6D_COUL_GAUSS_DSF_H + +#include "pair.h" + +namespace LAMMPS_NS { + +class PairBuck6dCoulGaussDSF : public Pair { + public: + PairBuck6dCoulGaussDSF(class LAMMPS *); + virtual ~PairBuck6dCoulGaussDSF(); + virtual void compute(int, int); + void settings(int, char **); + void coeff(int, char **); + virtual void init_style(); + virtual double init_one(int, int); + void write_restart(FILE *); + void read_restart(FILE *); + void write_restart_settings(FILE *); + void read_restart_settings(FILE *); + void write_data(FILE *); + void write_data_all(FILE *); + double single(int, int, int, int, double, double, double, double &); + void *extract(const char *, int &); + + protected: + double cut_lj_global; + double **cut_lj,**cut_ljsq; + double **alpha_ij; + double **buck6d1,**buck6d2,**buck6d3,**buck6d4,**offset; + double **f_shift_ij,**e_shift_ij; + double cut_coul,cut_coulsq; + double vdwl_smooth; + double **c0,**c1,**c2,**c3,**c4,**c5,**rsmooth_sq; + + void allocate(); +}; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +E: Pair style lj/cut/coul/dsf requires atom attribute q + +The atom style defined does not have these attributes. + +*/ diff --git a/src/USER-MOFFF/pair_buck6d_coul_gauss_long.cpp b/src/USER-MOFFF/pair_buck6d_coul_gauss_long.cpp new file mode 100644 index 0000000000..46ef91f0b1 --- /dev/null +++ b/src/USER-MOFFF/pair_buck6d_coul_gauss_long.cpp @@ -0,0 +1,646 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Hendrik Heenen (Technical University of Munich) + and Rochus Schmid (Ruhr-Universitaet Bochum) + References: Bureekaew and Schmid, Phys. Status Solidi B 250, 1128 (2013) +------------------------------------------------------------------------- */ + +#include +#include +#include +#include +#include "pair_buck6d_coul_gauss_long.h" +#include "atom.h" +#include "comm.h" +#include "force.h" +#include "kspace.h" +#include "neighbor.h" +#include "neigh_list.h" +#include "memory.h" +#include "math_const.h" +#include "error.h" +#include "math_special.h" + +using namespace LAMMPS_NS; +using namespace MathConst; + +#define EWALD_F 1.12837917 + +/* ---------------------------------------------------------------------- */ + +PairBuck6dCoulGaussLong::PairBuck6dCoulGaussLong(LAMMPS *lmp) : Pair(lmp) +{ + ewaldflag = pppmflag = 1; + single_enable = 1; + writedata = 1; +} + +/* ---------------------------------------------------------------------- */ + +PairBuck6dCoulGaussLong::~PairBuck6dCoulGaussLong() +{ + if (!copymode) { + if (allocated) { + memory->destroy(setflag); + memory->destroy(cutsq); + + memory->destroy(cut_lj); + memory->destroy(cut_ljsq); + memory->destroy(alpha_ij); + memory->destroy(buck6d1); + memory->destroy(buck6d2); + memory->destroy(buck6d3); + memory->destroy(buck6d4); + memory->destroy(c0); + memory->destroy(c1); + memory->destroy(c2); + memory->destroy(c3); + memory->destroy(c4); + memory->destroy(c5); + memory->destroy(rsmooth_sq); + memory->destroy(offset); + } + } +} + +/* ---------------------------------------------------------------------- */ + +void PairBuck6dCoulGaussLong::compute(int eflag, int vflag) +{ + int i,j,ii,jj,inum,jnum,itype,jtype; + double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul,fpair; + double r,rsq,r2inv,r6inv,r14inv,rexp,forcecoul,forcebuck6d,factor_coul,factor_lj; + double grij,expm2,erf; + double term1,term2,term3,term4,term5; + double rcu,rqu,sme,smf,ebuck6d,ealpha; + double prefactor,erfa,expa,t,arg,falpha; + int *ilist,*jlist,*numneigh,**firstneigh; + + evdwl = ecoul = 0.0; + if (eflag || vflag) ev_setup(eflag,vflag); + else evflag = vflag_fdotr = 0; + + double **x = atom->x; + double **f = atom->f; + double *q = atom->q; + int *type = atom->type; + int nlocal = atom->nlocal; + double *special_lj = force->special_lj; + double *special_coul = force->special_coul; + int newton_pair = force->newton_pair; + double qqrd2e = force->qqrd2e; + + inum = list->inum; + ilist = list->ilist; + numneigh = list->numneigh; + firstneigh = list->firstneigh; + + // loop over neighbors of my atoms + + for (ii = 0; ii < inum; ii++) { + i = ilist[ii]; + qtmp = q[i]; + xtmp = x[i][0]; + ytmp = x[i][1]; + ztmp = x[i][2]; + itype = type[i]; + jlist = firstneigh[i]; + jnum = numneigh[i]; + + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + factor_lj = special_lj[sbmask(j)]; + factor_coul = special_coul[sbmask(j)]; + j &= NEIGHMASK; + + delx = xtmp - x[j][0]; + dely = ytmp - x[j][1]; + delz = ztmp - x[j][2]; + rsq = delx*delx + dely*dely + delz*delz; + jtype = type[j]; + + if (rsq < cutsq[itype][jtype]) { + r2inv = 1.0/rsq; + r = sqrt(rsq); + + if (rsq < cut_ljsq[itype][jtype]) { + r6inv = r2inv*r2inv*r2inv; + r14inv = r6inv*r6inv*r2inv; + rexp = exp(-r*buck6d2[itype][jtype]); + term1 = buck6d3[itype][jtype]*r6inv; + term2 = buck6d4[itype][jtype]*r14inv; + term3 = term2*term2; + term4 = 1.0/(1.0 + term2); + term5 = 1.0/(1.0 + 2.0*term2 + term3); + forcebuck6d = buck6d1[itype][jtype]*buck6d2[itype][jtype]*r*rexp; + forcebuck6d -= term1*(6.0*term4 - term5*14.0*term2); + ebuck6d = buck6d1[itype][jtype]*rexp - term1*term4; + + // smoothing term + if (rsq > rsmooth_sq[itype][jtype]) { + rcu = r*rsq; + rqu = rsq*rsq; + sme = c5[itype][jtype]*rqu*r + c4[itype][jtype]*rqu + c3[itype][jtype]*rcu + + c2[itype][jtype]*rsq + c1[itype][jtype]*r + c0[itype][jtype]; + smf = 5.0*c5[itype][jtype]*rqu + 4.0*c4[itype][jtype]*rcu + + 3.0*c3[itype][jtype]*rsq + 2.0*c2[itype][jtype]*r + c1[itype][jtype]; + // forcebuck6d is -dE/dr*r + forcebuck6d = forcebuck6d*sme - ebuck6d*smf*r; + ebuck6d *= sme; + } + } else forcebuck6d = 0.0; + + if (rsq < cut_coulsq) { + // long range - real space + grij = g_ewald * r; + expm2 = MathSpecial::expmsq(grij); + erf = 1 - (MathSpecial::my_erfcx(grij) * expm2); + + // gaussian for 1/r alpha_ij contribution + arg = alpha_ij[itype][jtype]*r; + expa = MathSpecial::expmsq(arg); + erfa = 1 - (MathSpecial::my_erfcx(arg) * expa); + + prefactor = qqrd2e*qtmp*q[j]/r; + falpha = erfa - EWALD_F*arg*expa; + forcecoul = prefactor * (falpha - erf + EWALD_F*grij*expm2); + if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*prefactor*falpha; + + // (q*q/r) * (gauss(alpha_ij) - gauss(alpha_long) + ealpha = prefactor * (erfa-erf); + // smoothing term - NOTE: ingnored in special_bonds correction + // since likely rsmooth_sq_c >> d(special) + if (rsq > rsmooth_sq_c) { + rcu = r*rsq; + rqu = rsq*rsq; + sme = c5_c*rqu*r + c4_c*rqu + c3_c*rcu + c2_c*rsq + c1_c*r + c0_c; + smf = 5.0*c5_c*rqu + 4.0*c4_c*rcu + 3.0*c3_c*rsq + 2.0*c2_c*r + c1_c; + forcecoul = forcecoul*sme - ealpha*smf*r; + ealpha *= sme; + } + } else forcecoul = 0.0; + + + fpair = (forcecoul + factor_lj*forcebuck6d) * r2inv; + f[i][0] += delx*fpair; + f[i][1] += dely*fpair; + f[i][2] += delz*fpair; + if (newton_pair || j < nlocal) { + f[j][0] -= delx*fpair; + f[j][1] -= dely*fpair; + f[j][2] -= delz*fpair; + } + + if (eflag) { + if (rsq < cut_ljsq[itype][jtype]) { + evdwl = ebuck6d - offset[itype][jtype]; + evdwl *= factor_lj; + } else evdwl = 0.0; + + if (rsq < cut_coulsq) { + ecoul = ealpha; + if (factor_coul < 1.0) ecoul -= (1.0-factor_coul)*prefactor*erfa; + } else ecoul = 0.0; + } + + if (evflag) ev_tally(i,j,nlocal,newton_pair, + evdwl,ecoul,fpair,delx,dely,delz); + } + } + } + + if (vflag_fdotr) virial_fdotr_compute(); +} + +/* ---------------------------------------------------------------------- + allocate all arrays +------------------------------------------------------------------------- */ + +void PairBuck6dCoulGaussLong::allocate() +{ + allocated = 1; + int n = atom->ntypes; + + memory->create(setflag,n+1,n+1,"pair:setflag"); + for (int i = 1; i <= n; i++) + for (int j = i; j <= n; j++) + setflag[i][j] = 0; + + memory->create(cutsq,n+1,n+1,"pair:cutsq"); + + memory->create(cut_lj,n+1,n+1,"pair:cut_lj"); + memory->create(cut_ljsq,n+1,n+1,"pair:cut_ljsq"); + memory->create(alpha_ij,n+1,n+1,"pair:alpha_ij"); + memory->create(buck6d1,n+1,n+1,"pair:buck6d1"); + memory->create(buck6d2,n+1,n+1,"pair:buck6d2"); + memory->create(buck6d3,n+1,n+1,"pair:buck6d3"); + memory->create(buck6d4,n+1,n+1,"pair:buck6d4"); + memory->create(c0,n+1,n+1,"pair:c0"); + memory->create(c1,n+1,n+1,"pair:c1"); + memory->create(c2,n+1,n+1,"pair:c2"); + memory->create(c3,n+1,n+1,"pair:c3"); + memory->create(c4,n+1,n+1,"pair:c4"); + memory->create(c5,n+1,n+1,"pair:c5"); + memory->create(rsmooth_sq,n+1,n+1,"pair:rsmooth_sq"); + memory->create(offset,n+1,n+1,"pair:offset"); +} + +/* ---------------------------------------------------------------------- + global settings +------------------------------------------------------------------------- */ + +void PairBuck6dCoulGaussLong::settings(int narg, char **arg) +{ + if (narg < 3 || narg > 4) error->all(FLERR,"Illegal pair_style command"); + + vdwl_smooth = force->numeric(FLERR,arg[0]); + coul_smooth = force->numeric(FLERR,arg[1]); + + cut_lj_global = force->numeric(FLERR,arg[2]); + if (narg == 3) cut_coul = cut_lj_global; + else cut_coul = force->numeric(FLERR,arg[3]); + + // reset cutoffs that have been explicitly set + + if (allocated) { + int i,j; + for (i = 1; i <= atom->ntypes; i++) + for (j = i+1; j <= atom->ntypes; j++) + if (setflag[i][j]) + cut_lj[i][j] = cut_lj_global; + } +} + +/* ---------------------------------------------------------------------- + set coeffs for one or more type pairs +------------------------------------------------------------------------- */ + +void PairBuck6dCoulGaussLong::coeff(int narg, char **arg) +{ + if (narg < 7 || narg > 8) + error->all(FLERR,"Incorrect args for pair coefficients"); + if (!allocated) allocate(); + + int ilo,ihi,jlo,jhi; + force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi); + force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi); + + double buck6d1_one = force->numeric(FLERR,arg[2]); + double buck6d2_one = force->numeric(FLERR,arg[3]); + double buck6d3_one = force->numeric(FLERR,arg[4]); + double buck6d4_one = force->numeric(FLERR,arg[5]); + double alpha_one = force->numeric(FLERR,arg[6]); + + double cut_lj_one = cut_lj_global; + if (narg == 8) cut_lj_one = force->numeric(FLERR,arg[7]); + + int count = 0; + for (int i = ilo; i <= ihi; i++) { + for (int j = MAX(jlo,i); j <= jhi; j++) { + buck6d1[i][j] = buck6d1_one; + buck6d2[i][j] = buck6d2_one; + buck6d3[i][j] = buck6d3_one; + buck6d4[i][j] = buck6d4_one; + alpha_ij[i][j] = alpha_one; + cut_lj[i][j] = cut_lj_one; + setflag[i][j] = 1; + count++; + } + } + + if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients"); +} + +/* ---------------------------------------------------------------------- + init specific to this pair style +------------------------------------------------------------------------- */ + +void PairBuck6dCoulGaussLong::init_style() +{ + if (!atom->q_flag) + error->all(FLERR,"Pair style buck6d/coul/dsf requires atom attribute q"); + + // insure use of KSpace long-range solver, set g_ewald + + if (force->kspace == NULL) + error->all(FLERR,"Pair style requires a KSpace style"); + g_ewald = force->kspace->g_ewald; + + neighbor->request(this,instance_me); + + cut_coulsq = cut_coul * cut_coul; + + //calculation of smoothing coefficients c0_c-c5_c for coulomb smoothing + c0_c = c1_c = c2_c = c3_c = c4_c = c5_c = 0.0; + rsmooth_sq_c = cut_coulsq; + if (coul_smooth < 1.0) { + double rsm = coul_smooth * cut_coul; + double rsm_sq = rsm * rsm; + double denom = pow((cut_coul-rsm),5.0); + c0_c = cut_coul*cut_coulsq*(cut_coulsq- + 5.0*cut_coul*rsm+10.0*rsm_sq)/denom; + c1_c = -30.0*(cut_coulsq*rsm_sq)/denom; + c2_c = 30.0*(cut_coulsq*rsm + cut_coul*rsm_sq)/denom; + c3_c = -10.0*(cut_coulsq + 4.0*cut_coul*rsm + rsm_sq)/denom; + c4_c = 15.0*(cut_coul+rsm)/denom; + c5_c = -6.0/denom; + rsmooth_sq_c = rsm_sq; + } +} + +/* ---------------------------------------------------------------------- + init for one type pair i,j and corresponding j,i +------------------------------------------------------------------------- */ + +double PairBuck6dCoulGaussLong::init_one(int i, int j) +{ + if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set"); + + double cut = MAX(cut_lj[i][j],cut_coul); + cut_ljsq[i][j] = cut_lj[i][j] * cut_lj[i][j]; + + //calculation of smoothing coefficients c0-c5 + c0[i][j] = c1[i][j] = c2[i][j] = c3[i][j] = c4[i][j] = c5[i][j] = 0.0; + rsmooth_sq[i][j] = cut_ljsq[i][j]; + if (vdwl_smooth < 1.0) { + double rsm = vdwl_smooth * cut_lj[i][j]; + double rsm_sq = rsm * rsm; + double denom = pow((cut_lj[i][j]-rsm),5.0); + c0[i][j] = cut_lj[i][j]*cut_ljsq[i][j]*(cut_ljsq[i][j]- + 5.0*cut_lj[i][j]*rsm+10.0*rsm_sq)/denom; + c1[i][j] = -30.0*(cut_ljsq[i][j]*rsm_sq)/denom; + c2[i][j] = 30.0*(cut_ljsq[i][j]*rsm + cut_lj[i][j]*rsm_sq)/denom; + c3[i][j] = -10.0*(cut_ljsq[i][j] + 4.0*cut_lj[i][j]*rsm + rsm_sq)/denom; + c4[i][j] = 15.0*(cut_lj[i][j]+rsm)/denom; + c5[i][j] = -6.0/denom; + rsmooth_sq[i][j] = rsm_sq; + } + + // if offset_flag, shift is only invoked if there is not already smoothing + if (offset_flag && vdwl_smooth >= 1.0) { + double term1 = buck6d3[i][j]/pow(cut_lj[i][j],6.0); + double term4 = 1.0/(1.0 + (buck6d4[i][j]/pow(cut_lj[i][j],14.0))); + double rexp = exp(-cut_lj[i][j]*buck6d2[i][j]); + offset[i][j] = buck6d1[i][j]*rexp - term1*term4; + } else offset[i][j] = 0.0; + + cut_ljsq[j][i] = cut_ljsq[i][j]; + alpha_ij[j][i] = alpha_ij[i][j]; + buck6d1[j][i] = buck6d1[i][j]; + buck6d2[j][i] = buck6d2[i][j]; + buck6d3[j][i] = buck6d3[i][j]; + buck6d4[j][i] = buck6d4[i][j]; + c0[j][i] = c0[i][j]; + c1[j][i] = c1[i][j]; + c2[j][i] = c2[i][j]; + c3[j][i] = c3[i][j]; + c4[j][i] = c4[i][j]; + c5[j][i] = c5[i][j]; + rsmooth_sq[j][i] = rsmooth_sq[i][j]; + offset[j][i] = offset[i][j]; + + return cut; +} + +/* ---------------------------------------------------------------------- + proc 0 writes to restart file +------------------------------------------------------------------------- */ + +void PairBuck6dCoulGaussLong::write_restart(FILE *fp) +{ + write_restart_settings(fp); + + int i,j; + for (i = 1; i <= atom->ntypes; i++) + for (j = i; j <= atom->ntypes; j++) { + fwrite(&setflag[i][j],sizeof(int),1,fp); + if (setflag[i][j]) { + fwrite(&buck6d1[i][j],sizeof(double),1,fp); + fwrite(&buck6d2[i][j],sizeof(double),1,fp); + fwrite(&buck6d3[i][j],sizeof(double),1,fp); + fwrite(&buck6d4[i][j],sizeof(double),1,fp); + fwrite(&alpha_ij[i][j],sizeof(double),1,fp); + fwrite(&cut_lj[i][j],sizeof(double),1,fp); + } + } +} + +/* ---------------------------------------------------------------------- + proc 0 reads from restart file, bcasts +------------------------------------------------------------------------- */ + +void PairBuck6dCoulGaussLong::read_restart(FILE *fp) +{ + read_restart_settings(fp); + allocate(); + + int i,j; + int me = comm->me; + for (i = 1; i <= atom->ntypes; i++) + for (j = i; j <= atom->ntypes; j++) { + if (me == 0) fread(&setflag[i][j],sizeof(int),1,fp); + MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world); + if (setflag[i][j]) { + if (me == 0) { + fread(&buck6d1[i][j],sizeof(double),1,fp); + fread(&buck6d2[i][j],sizeof(double),1,fp); + fread(&buck6d3[i][j],sizeof(double),1,fp); + fread(&buck6d4[i][j],sizeof(double),1,fp); + fread(&alpha_ij[i][j],sizeof(double),1,fp); + fread(&cut_lj[i][j],sizeof(double),1,fp); + } + MPI_Bcast(&buck6d1[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&buck6d2[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&buck6d3[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&buck6d4[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&alpha_ij[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&cut_lj[i][j],1,MPI_DOUBLE,0,world); + } + } +} + +/* ---------------------------------------------------------------------- + proc 0 writes to restart file +------------------------------------------------------------------------- */ + +void PairBuck6dCoulGaussLong::write_restart_settings(FILE *fp) +{ + fwrite(&vdwl_smooth,sizeof(double),1,fp); + fwrite(&coul_smooth,sizeof(double),1,fp); + fwrite(&cut_lj_global,sizeof(double),1,fp); + fwrite(&cut_coul,sizeof(double),1,fp); + fwrite(&offset_flag,sizeof(int),1,fp); + fwrite(&mix_flag,sizeof(int),1,fp); + fwrite(&tail_flag,sizeof(int),1,fp); +} + +/* ---------------------------------------------------------------------- + proc 0 reads from restart file, bcasts +------------------------------------------------------------------------- */ + +void PairBuck6dCoulGaussLong::read_restart_settings(FILE *fp) +{ + if (comm->me == 0) { + fread(&vdwl_smooth,sizeof(double),1,fp); + fread(&coul_smooth,sizeof(double),1,fp); + fread(&cut_lj_global,sizeof(double),1,fp); + fread(&cut_coul,sizeof(double),1,fp); + fread(&offset_flag,sizeof(int),1,fp); + fread(&mix_flag,sizeof(int),1,fp); + fread(&tail_flag,sizeof(int),1,fp); + } + MPI_Bcast(&vdwl_smooth,1,MPI_DOUBLE,0,world); + MPI_Bcast(&coul_smooth,1,MPI_DOUBLE,0,world); + MPI_Bcast(&cut_lj_global,1,MPI_DOUBLE,0,world); + MPI_Bcast(&cut_coul,1,MPI_DOUBLE,0,world); + MPI_Bcast(&offset_flag,1,MPI_INT,0,world); + MPI_Bcast(&mix_flag,1,MPI_INT,0,world); + MPI_Bcast(&tail_flag,1,MPI_INT,0,world); +} + +/* ---------------------------------------------------------------------- + proc 0 writes to data file +------------------------------------------------------------------------- */ + +void PairBuck6dCoulGaussLong::write_data(FILE *fp) +{ + for (int i = 1; i <= atom->ntypes; i++) + fprintf(fp,"%d %g %g %g %g %g\n",i, + buck6d1[i][i],buck6d2[i][i],buck6d3[i][i], + buck6d4[i][i],alpha_ij[i][i]); +} + +/* ---------------------------------------------------------------------- + proc 0 writes all pairs to data file +------------------------------------------------------------------------- */ + +void PairBuck6dCoulGaussLong::write_data_all(FILE *fp) +{ + for (int i = 1; i <= atom->ntypes; i++) + for (int j = i; j <= atom->ntypes; j++) + fprintf(fp,"%d %d %g %g %g %g %g %g\n",i,j, + buck6d1[i][j],buck6d2[i][j],buck6d3[i][j], + buck6d4[i][j],alpha_ij[i][j],cut_lj[i][j]); +} +/* ---------------------------------------------------------------------- */ + +double PairBuck6dCoulGaussLong::single(int i, int j, int itype, int jtype, double rsq, + double factor_coul, double factor_lj, + double &fforce) +{ + double r,r2inv,r6inv,r14inv,rexp,term1,term2,term3,term4,term5; + double rcu,rqu,sme,smf; + double erfa,expa,prefactor,arg,falpha,ealpha; + double grij,expm2,erf; + double forcecoul,forcebuck6d,ebuck6d,phicoul,phibuck6d; + + r2inv = 1.0/rsq; + r = sqrt(rsq); + if (rsq < cut_ljsq[itype][jtype]) { + r6inv = r2inv*r2inv*r2inv; + r14inv = r6inv*r6inv*r2inv; + rexp = exp(-r*buck6d2[itype][jtype]); + term1 = buck6d3[itype][jtype]*r6inv; + term2 = buck6d4[itype][jtype]*r14inv; + term3 = term2*term2; + term4 = 1.0/(1.0 + term2); + term5 = 1.0/(1.0 + 2.0*term2 + term3); + forcebuck6d = buck6d1[itype][jtype]*buck6d2[itype][jtype]*r*rexp; + forcebuck6d -= term1*(6.0*term4 - term5*14.0*term2); + ebuck6d = buck6d1[itype][jtype]*rexp - term1*term4; + // smoothing term + if (rsq > rsmooth_sq[itype][jtype]) { + rcu = r*rsq; + rqu = rsq*rsq; + sme = c5[itype][jtype]*rqu*r + c4[itype][jtype]*rqu + c3[itype][jtype]*rcu + + c2[itype][jtype]*rsq + c1[itype][jtype]*r + c0[itype][jtype]; + smf = 5.0*c5[itype][jtype]*rqu + 4.0*c4[itype][jtype]*rcu + + 3.0*c3[itype][jtype]*rsq + 2.0*c2[itype][jtype]*r + c1[itype][jtype]; + // forcebuck6d is -dE/dr*r + forcebuck6d = forcebuck6d*sme - ebuck6d*smf*r; //RS was here: changed this from +E*smf to -E*smf*r + ebuck6d *= sme; + } + } else forcebuck6d = 0.0; + + if (rsq < cut_coulsq) { + // long range - real space + grij = g_ewald * r; + expm2 = MathSpecial::expmsq(grij); + erf = 1 - (MathSpecial::my_erfcx(grij) * expm2); + + // gaussian for 1/r alpha_ij contribution + arg = alpha_ij[itype][jtype]*r; + expa = MathSpecial::expmsq(arg); + erfa = 1 - (MathSpecial::my_erfcx(arg) * expa); + + prefactor = force->qqrd2e * atom->q[i] * atom->q[j] / r; + falpha = erfa - EWALD_F*arg*expa; + forcecoul = prefactor * (falpha - erf + EWALD_F*grij*expm2); + if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*prefactor*falpha; + + ealpha = prefactor * (erfa-erf); + // smoothing term + if (rsq > rsmooth_sq_c) { + rcu = r*rsq; + rqu = rsq*rsq; + sme = c5_c*rqu*r + c4_c*rqu + c3_c*rcu + c2_c*rsq + c1_c*r + c0_c; + smf = 5.0*c5_c*rqu + 4.0*c4_c*rcu + 3.0*c3_c*rsq + 2.0*c2_c*r + c1_c; + forcecoul = forcecoul*sme - ealpha*smf*r; + ealpha *= sme; + } + } else forcecoul = 0.0; + + fforce = (forcecoul + factor_lj*forcebuck6d) * r2inv; + + double eng = 0.0; + if (rsq < cut_ljsq[itype][jtype]) { + phibuck6d = ebuck6d - offset[itype][jtype]; + eng += factor_lj*phibuck6d; + } + + if (rsq < cut_coulsq) { + phicoul = ealpha; + if (factor_coul < 1.0) phicoul -= (1.0-factor_coul)*prefactor*erfa; + eng += phicoul; + } + + return eng; +} + +/* ---------------------------------------------------------------------- */ + +void *PairBuck6dCoulGaussLong::extract(const char *str, int &dim) +{ + dim = 2; + if (strcmp(str,"cut_ljsq") == 0) return (void *) cut_ljsq; + if (strcmp(str,"buck6d1") == 0) return (void *) buck6d1; + if (strcmp(str,"buck6d2") == 0) return (void *) buck6d2; + if (strcmp(str,"buck6d3") == 0) return (void *) buck6d3; + if (strcmp(str,"buck6d4") == 0) return (void *) buck6d4; + if (strcmp(str,"rsmooth_sq") == 0) return (void *) rsmooth_sq; + if (strcmp(str,"c0") == 0) return (void *) c0; + if (strcmp(str,"c1") == 0) return (void *) c1; + if (strcmp(str,"c2") == 0) return (void *) c2; + if (strcmp(str,"c3") == 0) return (void *) c3; + if (strcmp(str,"c4") == 0) return (void *) c4; + if (strcmp(str,"c5") == 0) return (void *) c5; + if (strcmp(str,"offset") == 0) return (void *) offset; + + if (strcmp(str,"cut_coul") == 0) { + dim = 0; + return (void *) &cut_coul; + } + return NULL; +} diff --git a/src/USER-MOFFF/pair_buck6d_coul_gauss_long.h b/src/USER-MOFFF/pair_buck6d_coul_gauss_long.h new file mode 100644 index 0000000000..0cfd45b69b --- /dev/null +++ b/src/USER-MOFFF/pair_buck6d_coul_gauss_long.h @@ -0,0 +1,80 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS + +PairStyle(buck6d/coul/gauss/long,PairBuck6dCoulGaussLong) + +#else + +#ifndef LMP_PAIR_BUCK6D_COUL_GAUSS_LONG_H +#define LMP_PAIR_BUCK6D_COUL_GAUSS_LONG_H + +#include "pair.h" + +namespace LAMMPS_NS { + +class PairBuck6dCoulGaussLong : public Pair { + public: + PairBuck6dCoulGaussLong(class LAMMPS *); + virtual ~PairBuck6dCoulGaussLong(); + virtual void compute(int, int); + void settings(int, char **); + void coeff(int, char **); + virtual void init_style(); + virtual double init_one(int, int); + void write_restart(FILE *); + void read_restart(FILE *); + void write_restart_settings(FILE *); + void read_restart_settings(FILE *); + void write_data(FILE *); + void write_data_all(FILE *); + double single(int, int, int, int, double, double, double, double &); + void *extract(const char *, int &); + + protected: + double cut_lj_global; + double **cut_lj,**cut_ljsq; + double **alpha_ij; + double **buck6d1,**buck6d2,**buck6d3,**buck6d4,**offset; + double cut_coul, cut_coulsq; + double vdwl_smooth, coul_smooth; + double c0_c,c1_c,c2_c,c3_c,c4_c,c5_c,rsmooth_sq_c; + double **c0,**c1,**c2,**c3,**c4,**c5,**rsmooth_sq; + double g_ewald; + + void allocate(); +}; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +E: Pair style lj/cut/coul/dsf requires atom attribute q + +The atom style defined does not have these attributes. + +*/ -- GitLab From 5212e95787eedd71c6f50be0ebf91201217fb48b Mon Sep 17 00:00:00 2001 From: Hendrik Heenen Date: Sun, 21 Jan 2018 13:34:02 +0100 Subject: [PATCH 014/134] added src/USER-MOFFF/README --- src/USER-MOFFF/README | 32 ++++++++++++++++++++++++++++++++ 1 file changed, 32 insertions(+) create mode 100644 src/USER-MOFFF/README diff --git a/src/USER-MOFFF/README b/src/USER-MOFFF/README new file mode 100644 index 0000000000..1cc74392dc --- /dev/null +++ b/src/USER-MOFFF/README @@ -0,0 +1,32 @@ +This Package implements pair, angle and improper styles needed to employ +the MOF-FF force field by Schmid and coworkers with LAMMPS. +MOF-FF is a first principles derived force field with the primary aim +to simulate MOFs and related porous framework materials, using spherical +Gaussian charges. It is described in S. Bureekaew et al., Phys. Stat. Sol. B +2013, 250, 1128-1141. +For the usage of MOF-FF see the example in the example directory as +well as the "MOF+" website (https://www.mofplus.org/content/show/MOF-FF). +The package provides the following features: + +* a dispersion damped Buckhingham potential with spherical Gaussian type +charges (dsf and long-range treatment of charges) + +* a modified angle/class2 including 6th order polynomial + +* a modified angle/cosine style which adds a dispersion damped Buckhingham +1-3 interaction analog to the dihedral/charmm style + +* an improper style following the Wilson-Decius definition of the +out-of-plane angle + +See the file doc/drude_tutorial.html for getting started. +See the doc pages for "pair_style buck6d/coul/gauss", "anlge_style class2", +"angle_style cosine/buck6d", and "improper_style inversion/harmonic" +commands to get started. Also see the above mentioned website and +literature for further documentation about the force field. + +There are example scripts for using this force field in examples/USER/mofff. + +The creators of this package are Hendrik Heenen (hendrik.heenen at mytum.de) +and Rochus Schmid (rochus.schmid at rub.de). Contact them directly if you +have questions. -- GitLab From 3f967e3d84c92fd92d860c9e03fc2028a4a5b623 Mon Sep 17 00:00:00 2001 From: Christoph Junghans Date: Sun, 21 Jan 2018 08:10:38 -0700 Subject: [PATCH 015/134] cmake: add USER-MOFFF --- cmake/CMakeLists.txt | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index 478785b3cb..dabe789f12 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -104,7 +104,7 @@ set(OTHER_PACKAGES KIM PYTHON MSCG MPIIO VORONOI POEMS LATTE USER-ATC USER-AWPMD USER-CGDNA USER-MESO USER-CGSDK USER-COLVARS USER-DIFFRACTION USER-DPD USER-DRUDE USER-EFF USER-FEP USER-H5MD USER-LB USER-MANIFOLD USER-MEAMC USER-MGPT USER-MISC - USER-MOLFILE USER-NETCDF USER-PHONON USER-QTB USER-REAXC USER-SMD + USER-MOFFF USER-MOLFILE USER-NETCDF USER-PHONON USER-QTB USER-REAXC USER-SMD USER-SMTBQ USER-SPH USER-TALLY USER-UEF USER-VTK USER-QUIP USER-QMMM) set(ACCEL_PACKAGES USER-OMP KOKKOS OPT USER-INTEL GPU) foreach(PKG ${DEFAULT_PACKAGES}) -- GitLab From e72faf3d7f97d35dd385d56f8a9deb8d02e05cb5 Mon Sep 17 00:00:00 2001 From: "Dr. Nandor Tamaskovics" Date: Sun, 21 Jan 2018 20:55:04 +0100 Subject: [PATCH 016/134] Added double quotes to a word in Section_tools.txt file in order to activate Sphinx hyperlink. --- doc/src/Section_tools.txt | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/doc/src/Section_tools.txt b/doc/src/Section_tools.txt index 9a1968762a..c5ddfbf80a 100644 --- a/doc/src/Section_tools.txt +++ b/doc/src/Section_tools.txt @@ -177,7 +177,7 @@ doxygen tool :h4,link(doxygen) The tools/doxygen directory contains a shell script called doxygen.sh which can generate a call graph and API lists using -the Doxygen_http://doxygen.org software. +the "Doxygen"_http://doxygen.org software. See the included README file for details. -- GitLab From d2da49cdf9e2307f22c86436ca014ea97dac0678 Mon Sep 17 00:00:00 2001 From: jrgissing Date: Mon, 22 Jan 2018 23:56:11 -0700 Subject: [PATCH 017/134] modifications to correctly print modified dihedrals, impropers --- src/atom_vec.cpp | 56 ++++++++++++++++++++++++++++------------------ src/atom_vec.h | 4 ++-- src/write_data.cpp | 14 ++++++++++-- src/write_data.h | 2 ++ 4 files changed, 50 insertions(+), 26 deletions(-) diff --git a/src/atom_vec.cpp b/src/atom_vec.cpp index a8fa982c00..7f5ba65075 100644 --- a/src/atom_vec.cpp +++ b/src/atom_vec.cpp @@ -274,7 +274,7 @@ void AtomVec::write_angle(FILE *fp, int n, tagint **buf, int index) pack dihedral info for data file ------------------------------------------------------------------------- */ -void AtomVec::pack_dihedral(tagint **buf) +int AtomVec::pack_dihedral(tagint **buf) { tagint *tag = atom->tag; int *num_dihedral = atom->num_dihedral; @@ -291,25 +291,31 @@ void AtomVec::pack_dihedral(tagint **buf) if (newton_bond) { for (i = 0; i < nlocal; i++) for (j = 0; j < num_dihedral[i]; j++) { - buf[m][0] = MAX(dihedral_type[i][j],-dihedral_type[i][j]); - buf[m][1] = dihedral_atom1[i][j]; - buf[m][2] = dihedral_atom2[i][j]; - buf[m][3] = dihedral_atom3[i][j]; - buf[m][4] = dihedral_atom4[i][j]; + if (buf) { + buf[m][0] = MAX(dihedral_type[i][j],-dihedral_type[i][j]); + buf[m][1] = dihedral_atom1[i][j]; + buf[m][2] = dihedral_atom2[i][j]; + buf[m][3] = dihedral_atom3[i][j]; + buf[m][4] = dihedral_atom4[i][j]; + } m++; } } else { for (i = 0; i < nlocal; i++) for (j = 0; j < num_dihedral[i]; j++) if (tag[i] == dihedral_atom2[i][j]) { - buf[m][0] = MAX(dihedral_type[i][j],-dihedral_type[i][j]); - buf[m][1] = dihedral_atom1[i][j]; - buf[m][2] = dihedral_atom2[i][j]; - buf[m][3] = dihedral_atom3[i][j]; - buf[m][4] = dihedral_atom4[i][j]; + if (buf) { + buf[m][0] = MAX(dihedral_type[i][j],-dihedral_type[i][j]); + buf[m][1] = dihedral_atom1[i][j]; + buf[m][2] = dihedral_atom2[i][j]; + buf[m][3] = dihedral_atom3[i][j]; + buf[m][4] = dihedral_atom4[i][j]; + } m++; } } + + return m; } /* ---------------------------------------------------------------------- @@ -330,7 +336,7 @@ void AtomVec::write_dihedral(FILE *fp, int n, tagint **buf, int index) pack improper info for data file ------------------------------------------------------------------------- */ -void AtomVec::pack_improper(tagint **buf) +int AtomVec::pack_improper(tagint **buf) { tagint *tag = atom->tag; int *num_improper = atom->num_improper; @@ -347,25 +353,31 @@ void AtomVec::pack_improper(tagint **buf) if (newton_bond) { for (i = 0; i < nlocal; i++) for (j = 0; j < num_improper[i]; j++) { - buf[m][0] = MAX(improper_type[i][j],-improper_type[i][j]); - buf[m][1] = improper_atom1[i][j]; - buf[m][2] = improper_atom2[i][j]; - buf[m][3] = improper_atom3[i][j]; - buf[m][4] = improper_atom4[i][j]; + if (buf) { + buf[m][0] = MAX(improper_type[i][j],-improper_type[i][j]); + buf[m][1] = improper_atom1[i][j]; + buf[m][2] = improper_atom2[i][j]; + buf[m][3] = improper_atom3[i][j]; + buf[m][4] = improper_atom4[i][j]; + } m++; } } else { for (i = 0; i < nlocal; i++) for (j = 0; j < num_improper[i]; j++) if (tag[i] == improper_atom2[i][j]) { - buf[m][0] = MAX(improper_type[i][j],-improper_type[i][j]); - buf[m][1] = improper_atom1[i][j]; - buf[m][2] = improper_atom2[i][j]; - buf[m][3] = improper_atom3[i][j]; - buf[m][4] = improper_atom4[i][j]; + if (buf) { + buf[m][0] = MAX(improper_type[i][j],-improper_type[i][j]); + buf[m][1] = improper_atom1[i][j]; + buf[m][2] = improper_atom2[i][j]; + buf[m][3] = improper_atom3[i][j]; + buf[m][4] = improper_atom4[i][j]; + } m++; } } + + return m; } /* ---------------------------------------------------------------------- diff --git a/src/atom_vec.h b/src/atom_vec.h index 698cdef2f5..5be955a06c 100644 --- a/src/atom_vec.h +++ b/src/atom_vec.h @@ -107,9 +107,9 @@ class AtomVec : protected Pointers { void write_bond(FILE *, int, tagint **, int); int pack_angle(tagint **); void write_angle(FILE *, int, tagint **, int); - void pack_dihedral(tagint **); + int pack_dihedral(tagint **); void write_dihedral(FILE *, int, tagint **, int); - void pack_improper(tagint **); + int pack_improper(tagint **); void write_improper(FILE *, int, tagint **, int); virtual int property_atom(char *) {return -1;} diff --git a/src/write_data.cpp b/src/write_data.cpp index d8b951dd8c..bf00249e51 100644 --- a/src/write_data.cpp +++ b/src/write_data.cpp @@ -152,8 +152,8 @@ void WriteData::write(char *file) if (natoms != atom->natoms && output->thermo->lostflag == ERROR) error->all(FLERR,"Atom count is inconsistent, cannot write data file"); - // sum up bond,angle counts - // may be different than atom->nbonds,nangles if broken/turned-off + // sum up bond,angle,dihedral,improper counts + // may be different than atom->nbonds,nangles, etc. if broken/turned-off if (atom->molecular == 1 && (atom->nbonds || atom->nbondtypes)) { nbonds_local = atom->avec->pack_bond(NULL); @@ -164,6 +164,16 @@ void WriteData::write(char *file) MPI_Allreduce(&nangles_local,&nangles,1,MPI_LMP_BIGINT,MPI_SUM,world); } + if (atom->molecular == 1 && (atom->ndihedrals || atom->ndihedraltypes)) { + ndihedrals_local = atom->avec->pack_dihedral(NULL); + MPI_Allreduce(&ndihedrals_local,&ndihedrals,1,MPI_LMP_BIGINT,MPI_SUM,world); + } + + if (atom->molecular == 1 && (atom->nimpropers || atom->nimpropertypes)) { + nimpropers_local = atom->avec->pack_improper(NULL); + MPI_Allreduce(&nimpropers_local,&nimpropers,1,MPI_LMP_BIGINT,MPI_SUM,world); + } + // open data file if (me == 0) { diff --git a/src/write_data.h b/src/write_data.h index 8c19635602..462c78c794 100644 --- a/src/write_data.h +++ b/src/write_data.h @@ -38,6 +38,8 @@ class WriteData : protected Pointers { FILE *fp; bigint nbonds_local,nbonds; bigint nangles_local,nangles; + bigint ndihedrals_local,ndihedrals; + bigint nimpropers_local,nimpropers; void header(); void type_arrays(); -- GitLab From 13c08225ed3e90bfe8b4d5f5fb8d42f092bc5fb5 Mon Sep 17 00:00:00 2001 From: jrgissing Date: Tue, 23 Jan 2018 00:16:51 -0700 Subject: [PATCH 018/134] per-atom property dynamic group --- doc/src/group.txt | 7 ++++++- src/fix_group.cpp | 33 +++++++++++++++++++++++++++++++-- src/fix_group.h | 6 +++--- 3 files changed, 40 insertions(+), 6 deletions(-) diff --git a/doc/src/group.txt b/doc/src/group.txt index afa218c5a3..8c307928f8 100644 --- a/doc/src/group.txt +++ b/doc/src/group.txt @@ -41,6 +41,7 @@ style = {delete} or {region} or {type} or {id} or {molecule} or {variable} or \ keyword = {region} or {var} or {every} {region} value = region-ID {var} value = name of variable + {property} value = name of per-atom property {every} value = N = update group every this many timesteps {static} = no args :pre :ule @@ -215,7 +216,11 @@ conditions are applied. If the {region} keyword is used, atoms not in the specified region are removed from the dynamic group. If the {var} keyword is used, the variable name must be an atom-style or atomfile-style variable. The variable is evaluated and atoms whose -per-atom values are 0.0, are removed from the dynamic group. +per-atom values are 0.0, are removed from the dynamic group. If the {property} +keyword is used, the per-atom property name must be a previously defined +per-atom property. The per-atom property is evaluated and atoms whose +values are 0.0 are removed from the dynamic group, otherwise they +are added to the group. The assignment of atoms to a dynamic group is done at the beginning of each run and on every timestep that is a multiple of {N}, which is the diff --git a/src/fix_group.cpp b/src/fix_group.cpp index fe2495d6c0..51abebdf29 100644 --- a/src/fix_group.cpp +++ b/src/fix_group.cpp @@ -33,7 +33,7 @@ using namespace FixConst; /* ---------------------------------------------------------------------- */ FixGroup::FixGroup(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg), -idregion(NULL), idvar(NULL) +idregion(NULL), idvar(NULL), idprop(NULL) { // dgroupbit = bitmask of dynamic group // group ID is last part of fix ID @@ -49,6 +49,7 @@ idregion(NULL), idvar(NULL) regionflag = 0; varflag = 0; + propflag = 0; nevery = 1; int iarg = 3; @@ -73,7 +74,17 @@ idregion(NULL), idvar(NULL) idvar = new char[n]; strcpy(idvar,arg[iarg+1]); iarg += 2; - } else if (strcmp(arg[iarg],"every") == 0) { + } else if (strcmp(arg[iarg],"property") == 0) { + if (iarg+2 > narg) error->all(FLERR,"Illegal group command"); + if (atom->find_custom(arg[iarg+1],typeflag) < 0) + error->all(FLERR,"Per atom property for group dynamic does not exist"); + propflag = 1; + delete [] idprop; + int n = strlen(arg[iarg+1]) + 1; + idprop = new char[n]; + strcpy(idprop,arg[iarg+1]); + iarg += 2; + } else if (strcmp(arg[iarg],"every") == 0) { if (iarg+2 > narg) error->all(FLERR,"Illegal group command"); nevery = force->inumeric(FLERR,arg[iarg+1]); if (nevery <= 0) error->all(FLERR,"Illegal group command"); @@ -88,6 +99,7 @@ FixGroup::~FixGroup() { delete [] idregion; delete [] idvar; + delete [] idprop; } /* ---------------------------------------------------------------------- */ @@ -130,6 +142,12 @@ void FixGroup::init() error->all(FLERR,"Variable for group dynamic is invalid style"); } + if (propflag) { + iprop = atom->find_custom(idprop,typeflag); + if (iprop < 0) + error->all(FLERR,"Per-atom property for group dynamic does not exist"); + } + // warn if any FixGroup is not at tail end of all post_integrate fixes Fix **fix = modify->fix; @@ -188,6 +206,9 @@ void FixGroup::set_group() // invoke atom-style variable if defined double *var = NULL; + int *ivector = NULL; + double *dvector = NULL; + if (varflag) { modify->clearstep_compute(); @@ -196,6 +217,12 @@ void FixGroup::set_group() modify->addstep_compute(update->ntimestep + nevery); } + // invoke per-atom property if defined + + if (propflag && !typeflag) ivector = atom->ivector[iprop]; //check nlocal > 0? + + if (propflag && typeflag) dvector = atom->dvector[iprop]; //check nlocal > 0? + // update region in case it has a variable dependence or is dynamic if (regionflag) region->prematch(); @@ -214,6 +241,8 @@ void FixGroup::set_group() inflag = 1; if (regionflag && !region->match(x[i][0],x[i][1],x[i][2])) inflag = 0; if (varflag && var[i] == 0.0) inflag = 0; + if (propflag && !typeflag && ivector[i] == 0) inflag = 0; + if (propflag && typeflag && dvector[i] == 0) inflag = 0; } else inflag = 0; if (inflag) mask[i] |= gbit; diff --git a/src/fix_group.h b/src/fix_group.h index 6ed842578d..662325492b 100644 --- a/src/fix_group.h +++ b/src/fix_group.h @@ -36,9 +36,9 @@ class FixGroup : public Fix { private: int gbit,gbitinverse; - int regionflag,varflag; - int iregion,ivar; - char *idregion,*idvar; + int regionflag,varflag,propflag,typeflag; + int iregion,ivar,iprop; + char *idregion,*idvar,*idprop; class Region *region; int nlevels_respa; -- GitLab From 448c9c8d8ae36e4b85f5fd4c6b6dad795db743f5 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 23 Jan 2018 16:27:06 +0100 Subject: [PATCH 019/134] add a dependency on PairEAM/MANYBODY for installing USER-ATC --- src/USER-ATC/Install.sh | 10 ++++++++++ 1 file changed, 10 insertions(+) diff --git a/src/USER-ATC/Install.sh b/src/USER-ATC/Install.sh index f719fe220f..f241f92065 100755 --- a/src/USER-ATC/Install.sh +++ b/src/USER-ATC/Install.sh @@ -26,6 +26,16 @@ action () { fi } +# ATC library has a reference to PairEAM, so we must +# require the MANYBODY package to be installed. + +if (test $1 = 1) then + if (test ! -e ../pair_eam.cpp) then + echo "Must install MANYBODY package with USER-ATC" + exit 1 + fi +fi + # all package files with no dependencies for file in *.cpp *.h; do -- GitLab From ba68548e38e8aefc39ce92958792c3d7935d7e48 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 28 Jan 2018 06:19:33 -0500 Subject: [PATCH 020/134] clarify ch2lmp commands purpose in tools section --- doc/src/Section_tools.txt | 11 +++++++++-- tools/ch2lmp/main_manual | 12 ------------ 2 files changed, 9 insertions(+), 14 deletions(-) delete mode 100644 tools/ch2lmp/main_manual diff --git a/doc/src/Section_tools.txt b/doc/src/Section_tools.txt index 9a1968762a..677d5f97a8 100644 --- a/doc/src/Section_tools.txt +++ b/doc/src/Section_tools.txt @@ -111,14 +111,21 @@ back-and-forth between the CHARMM MD code and LAMMPS. They are intended to make it easy to use CHARMM as a builder and as a post-processor for LAMMPS. Using charmm2lammps.pl, you can convert a PDB file with associated CHARMM info, including CHARMM force field -data, into its LAMMPS equivalent. Using lammps2pdb.pl you can convert -LAMMPS atom dumps into PDB files. +data, into its LAMMPS equivalent. Support for the CMAP correction of +CHARMM22 and later is available as an option. This tool can also add +solvent water molecules and Na+ or Cl- ions to the system. +Using lammps2pdb.pl you can convert LAMMPS atom dumps into PDB files. See the README file in the ch2lmp sub-directory for more information. These tools were created by Pieter in't Veld (pjintve at sandia.gov) and Paul Crozier (pscrozi at sandia.gov) at Sandia. +CMAP support added and tested by Xiaohu Hu (hux2 at ornl.gov) and +Robert A. Latour (latourr at clemson.edu), David Hyde-Volpe, and +Tigran Abramyan, (Clemson University) and +Chris Lorenz (chris.lorenz at kcl.ac.uk), King's College London. + :line chain tool :h4,link(chain) diff --git a/tools/ch2lmp/main_manual b/tools/ch2lmp/main_manual deleted file mode 100644 index f8a02454c2..0000000000 --- a/tools/ch2lmp/main_manual +++ /dev/null @@ -1,12 +0,0 @@ -The charmm2lmp sub-directory contains tools for converting files back-and-forth between -the CHARMM MD code and LAMMPS. - -The charmm2lammps.pl perl script converts CHARMM input files into LAMMPS input. -The lammps2pdb.pl perl script converts LAMMPS dump files into a pdb series file. -The mkpdb.f fortran 90 code also converts LAMMPS dump files into PDB files, and the -mkdcd.f tool converts LAMMPS dump files into CHARMM *.dcd trajectory files that can -be read-in to CHARMM for analysis. See the README file in the charmm2lmp sub-directory -for more information. - -These tools were written by Pieter J. in 't Veld (pjintve@sandia.gov) and Paul Crozier -(pscrozi@sandia.gov) at Sandia. \ No newline at end of file -- GitLab From cf8dae5ef3cd18011b3cc0f7c12ae75b7334ff14 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 28 Jan 2018 06:20:03 -0500 Subject: [PATCH 021/134] explain position of fix cmap command in input for data and restart files --- doc/src/fix_cmap.txt | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/doc/src/fix_cmap.txt b/doc/src/fix_cmap.txt index e80154bccf..f8de2b4efe 100644 --- a/doc/src/fix_cmap.txt +++ b/doc/src/fix_cmap.txt @@ -120,6 +120,10 @@ quantity being minimized), you MUST enable the [Restrictions:] +To function as expected this fix command must be issued {before} a +"read_data"_read_data.html command but {after} a +"read_restart"_read_restart.html command. + This fix can only be used if LAMMPS was built with the MOLECULE package. See the "Making LAMMPS"_Section_start.html#start_3 section for more info on packages. -- GitLab From 031812b2bf12d80839641f23ca5626b773218c12 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 28 Jan 2018 06:22:03 -0500 Subject: [PATCH 022/134] recreate 1gb1 input deck with CMAP included. --- tools/ch2lmp/example-cmap/1gb1.data | 6499 ++++++++++++----------- tools/ch2lmp/example-cmap/1gb1.in | 9 +- tools/ch2lmp/example-cmap/1gb1.log | 306 +- tools/ch2lmp/example-cmap/1gb1_ctrl.pdb | 3226 +++++------ tools/ch2lmp/example-cmap/1gb1_ctrl.psf | 3962 +++++++------- tools/ch2lmp/example-cmap/convert.sh | 4 + 6 files changed, 7035 insertions(+), 6971 deletions(-) create mode 100755 tools/ch2lmp/example-cmap/convert.sh diff --git a/tools/ch2lmp/example-cmap/1gb1.data b/tools/ch2lmp/example-cmap/1gb1.data index 73a418fbff..bb4e832e3b 100644 --- a/tools/ch2lmp/example-cmap/1gb1.data +++ b/tools/ch2lmp/example-cmap/1gb1.data @@ -1,10 +1,11 @@ -LAMMPS data file. CGCMM Style. atom_style full. Created by charmm2lammps v1.9.1 on Wed Oct 5 18:08:55 EDT 2016 +LAMMPS data file. CGCMM Style. atom_style full. Created by charmm2lammps v1.9.1 on Sun Jan 28 05:50:21 EST 2018 2833 atoms 2177 bonds 2209 angles 2707 dihedrals 137 impropers + 54 crossterms 30 atom types 49 bond types @@ -969,1618 +970,1618 @@ Atoms # full 883 122 28 -0.834 -17.1465387178 -10.8944232307 -2.72060258118 # OT 884 122 27 0.417 -16.3895883905 -10.308540954 -2.72060258118 # HT 885 122 27 0.417 -17.903489045 -10.308540954 -2.72060258118 # HT - 886 123 28 -0.834 -17.1465387178 -13.357628393 -0.257397418816 # OT - 887 123 27 0.417 -16.3895883905 -12.7717461164 -0.257397418816 # HT - 888 123 27 0.417 -17.903489045 -12.7717461164 -0.257397418816 # HT - 889 124 28 -0.834 -19.6097438801 -10.8944232307 -0.257397418816 # OT - 890 124 27 0.417 -18.8527935529 -10.308540954 -0.257397418816 # HT - 891 124 27 0.417 -20.3666942074 -10.308540954 -0.257397418816 # HT - 892 125 28 -0.834 -19.6097438801 -13.357628393 2.20580774355 # OT - 893 125 27 0.417 -18.8527935529 -12.7717461164 2.20580774355 # HT - 894 125 27 0.417 -20.3666942074 -12.7717461164 2.20580774355 # HT - 895 126 28 -0.834 -17.1465387178 -10.8944232307 2.20580774355 # OT - 896 126 27 0.417 -16.3895883905 -10.308540954 2.20580774355 # HT - 897 126 27 0.417 -17.903489045 -10.308540954 2.20580774355 # HT - 898 127 28 -0.834 -17.1465387178 -13.357628393 4.66901290592 # OT - 899 127 27 0.417 -16.3895883905 -12.7717461164 4.66901290592 # HT - 900 127 27 0.417 -17.903489045 -12.7717461164 4.66901290592 # HT - 901 128 28 -0.834 -19.6097438801 -10.8944232307 4.66901290592 # OT - 902 128 27 0.417 -18.8527935529 -10.308540954 4.66901290592 # HT - 903 128 27 0.417 -20.3666942074 -10.308540954 4.66901290592 # HT - 904 129 28 -0.834 -19.6097438801 -13.357628393 7.13221806829 # OT - 905 129 27 0.417 -18.8527935529 -12.7717461164 7.13221806829 # HT - 906 129 27 0.417 -20.3666942074 -12.7717461164 7.13221806829 # HT - 907 130 28 -0.834 -17.1465387178 -10.8944232307 7.13221806829 # OT - 908 130 27 0.417 -16.3895883905 -10.308540954 7.13221806829 # HT - 909 130 27 0.417 -17.903489045 -10.308540954 7.13221806829 # HT - 910 131 28 -0.834 -17.1465387178 -13.357628393 9.59542323066 # OT - 911 131 27 0.417 -16.3895883905 -12.7717461164 9.59542323066 # HT - 912 131 27 0.417 -17.903489045 -12.7717461164 9.59542323066 # HT - 913 132 28 -0.834 -19.6097438801 -10.8944232307 9.59542323066 # OT - 914 132 27 0.417 -18.8527935529 -10.308540954 9.59542323066 # HT - 915 132 27 0.417 -20.3666942074 -10.308540954 9.59542323066 # HT - 916 133 28 -0.834 -19.6097438801 -8.43121806829 -12.5734232307 # OT - 917 133 27 0.417 -18.8527935529 -7.84533579167 -12.5734232307 # HT - 918 133 27 0.417 -20.3666942074 -7.84533579167 -12.5734232307 # HT - 919 134 28 -0.834 -17.1465387178 -5.96801290592 -12.5734232307 # OT - 920 134 27 0.417 -16.3895883905 -5.3821306293 -12.5734232307 # HT - 921 134 27 0.417 -17.903489045 -5.3821306293 -12.5734232307 # HT - 922 135 28 -0.834 -17.1465387178 -8.43121806829 -10.1102180683 # OT - 923 135 27 0.417 -16.3895883905 -7.84533579167 -10.1102180683 # HT - 924 135 27 0.417 -17.903489045 -7.84533579167 -10.1102180683 # HT - 925 136 28 -0.834 -19.6097438801 -5.96801290592 -10.1102180683 # OT - 926 136 27 0.417 -18.8527935529 -5.3821306293 -10.1102180683 # HT - 927 136 27 0.417 -20.3666942074 -5.3821306293 -10.1102180683 # HT - 928 137 28 -0.834 -19.6097438801 -8.43121806829 -7.64701290592 # OT - 929 137 27 0.417 -18.8527935529 -7.84533579167 -7.64701290592 # HT - 930 137 27 0.417 -20.3666942074 -7.84533579167 -7.64701290592 # HT - 931 138 28 -0.834 -17.1465387178 -5.96801290592 -7.64701290592 # OT - 932 138 27 0.417 -16.3895883905 -5.3821306293 -7.64701290592 # HT - 933 138 27 0.417 -17.903489045 -5.3821306293 -7.64701290592 # HT - 934 139 28 -0.834 -17.1465387178 -8.43121806829 -5.18380774355 # OT - 935 139 27 0.417 -16.3895883905 -7.84533579167 -5.18380774355 # HT - 936 139 27 0.417 -17.903489045 -7.84533579167 -5.18380774355 # HT - 937 140 28 -0.834 -19.6097438801 -5.96801290592 -5.18380774355 # OT - 938 140 27 0.417 -18.8527935529 -5.3821306293 -5.18380774355 # HT - 939 140 27 0.417 -20.3666942074 -5.3821306293 -5.18380774355 # HT - 940 141 28 -0.834 -19.6097438801 -8.43121806829 -2.72060258118 # OT - 941 141 27 0.417 -18.8527935529 -7.84533579167 -2.72060258118 # HT - 942 141 27 0.417 -20.3666942074 -7.84533579167 -2.72060258118 # HT - 943 142 28 -0.834 -17.1465387178 -5.96801290592 -2.72060258118 # OT - 944 142 27 0.417 -16.3895883905 -5.3821306293 -2.72060258118 # HT - 945 142 27 0.417 -17.903489045 -5.3821306293 -2.72060258118 # HT - 946 143 28 -0.834 -17.1465387178 -8.43121806829 -0.257397418816 # OT - 947 143 27 0.417 -16.3895883905 -7.84533579167 -0.257397418816 # HT - 948 143 27 0.417 -17.903489045 -7.84533579167 -0.257397418816 # HT - 949 144 28 -0.834 -19.6097438801 -5.96801290592 -0.257397418816 # OT - 950 144 27 0.417 -18.8527935529 -5.3821306293 -0.257397418816 # HT - 951 144 27 0.417 -20.3666942074 -5.3821306293 -0.257397418816 # HT - 952 145 28 -0.834 -19.6097438801 -8.43121806829 2.20580774355 # OT - 953 145 27 0.417 -18.8527935529 -7.84533579167 2.20580774355 # HT - 954 145 27 0.417 -20.3666942074 -7.84533579167 2.20580774355 # HT - 955 146 28 -0.834 -17.1465387178 -5.96801290592 2.20580774355 # OT - 956 146 27 0.417 -16.3895883905 -5.3821306293 2.20580774355 # HT - 957 146 27 0.417 -17.903489045 -5.3821306293 2.20580774355 # HT - 958 147 28 -0.834 -17.1465387178 -8.43121806829 4.66901290592 # OT - 959 147 27 0.417 -16.3895883905 -7.84533579167 4.66901290592 # HT - 960 147 27 0.417 -17.903489045 -7.84533579167 4.66901290592 # HT - 961 148 28 -0.834 -19.6097438801 -5.96801290592 4.66901290592 # OT - 962 148 27 0.417 -18.8527935529 -5.3821306293 4.66901290592 # HT - 963 148 27 0.417 -20.3666942074 -5.3821306293 4.66901290592 # HT - 964 149 28 -0.834 -19.6097438801 -8.43121806829 7.13221806829 # OT - 965 149 27 0.417 -18.8527935529 -7.84533579167 7.13221806829 # HT - 966 149 27 0.417 -20.3666942074 -7.84533579167 7.13221806829 # HT - 967 150 28 -0.834 -17.1465387178 -5.96801290592 7.13221806829 # OT - 968 150 27 0.417 -16.3895883905 -5.3821306293 7.13221806829 # HT - 969 150 27 0.417 -17.903489045 -5.3821306293 7.13221806829 # HT - 970 151 28 -0.834 -17.1465387178 -8.43121806829 9.59542323066 # OT - 971 151 27 0.417 -16.3895883905 -7.84533579167 9.59542323066 # HT - 972 151 27 0.417 -17.903489045 -7.84533579167 9.59542323066 # HT - 973 152 28 -0.834 -19.6097438801 -5.96801290592 9.59542323066 # OT - 974 152 27 0.417 -18.8527935529 -5.3821306293 9.59542323066 # HT - 975 152 27 0.417 -20.3666942074 -5.3821306293 9.59542323066 # HT - 976 153 28 -0.834 -19.6097438801 -3.50480774355 -12.5734232307 # OT - 977 153 27 0.417 -18.8527935529 -2.91892546693 -12.5734232307 # HT - 978 153 27 0.417 -20.3666942074 -2.91892546693 -12.5734232307 # HT - 979 154 28 -0.834 -17.1465387178 -1.04160258118 -12.5734232307 # OT - 980 154 27 0.417 -16.3895883905 -0.455720304566 -12.5734232307 # HT - 981 154 27 0.417 -17.903489045 -0.455720304566 -12.5734232307 # HT - 982 155 28 -0.834 -17.1465387178 -3.50480774355 -10.1102180683 # OT - 983 155 27 0.417 -16.3895883905 -2.91892546693 -10.1102180683 # HT - 984 155 27 0.417 -17.903489045 -2.91892546693 -10.1102180683 # HT - 985 156 28 -0.834 -19.6097438801 -1.04160258118 -10.1102180683 # OT - 986 156 27 0.417 -18.8527935529 -0.455720304566 -10.1102180683 # HT - 987 156 27 0.417 -20.3666942074 -0.455720304566 -10.1102180683 # HT - 988 157 28 -0.834 -19.6097438801 -3.50480774355 -7.64701290592 # OT - 989 157 27 0.417 -18.8527935529 -2.91892546693 -7.64701290592 # HT - 990 157 27 0.417 -20.3666942074 -2.91892546693 -7.64701290592 # HT - 991 158 28 -0.834 -17.1465387178 -1.04160258118 -7.64701290592 # OT - 992 158 27 0.417 -16.3895883905 -0.455720304566 -7.64701290592 # HT - 993 158 27 0.417 -17.903489045 -0.455720304566 -7.64701290592 # HT - 994 159 28 -0.834 -17.1465387178 -3.50480774355 -5.18380774355 # OT - 995 159 27 0.417 -16.3895883905 -2.91892546693 -5.18380774355 # HT - 996 159 27 0.417 -17.903489045 -2.91892546693 -5.18380774355 # HT - 997 160 28 -0.834 -19.6097438801 -1.04160258118 -5.18380774355 # OT - 998 160 27 0.417 -18.8527935529 -0.455720304566 -5.18380774355 # HT - 999 160 27 0.417 -20.3666942074 -0.455720304566 -5.18380774355 # HT - 1000 161 28 -0.834 -19.6097438801 -3.50480774355 -2.72060258118 # OT - 1001 161 27 0.417 -18.8527935529 -2.91892546693 -2.72060258118 # HT - 1002 161 27 0.417 -20.3666942074 -2.91892546693 -2.72060258118 # HT - 1003 162 28 -0.834 -17.1465387178 -1.04160258118 -2.72060258118 # OT - 1004 162 27 0.417 -16.3895883905 -0.455720304566 -2.72060258118 # HT - 1005 162 27 0.417 -17.903489045 -0.455720304566 -2.72060258118 # HT - 1006 163 28 -0.834 -17.1465387178 -3.50480774355 -0.257397418816 # OT - 1007 163 27 0.417 -16.3895883905 -2.91892546693 -0.257397418816 # HT - 1008 163 27 0.417 -17.903489045 -2.91892546693 -0.257397418816 # HT - 1009 164 28 -0.834 -19.6097438801 -3.50480774355 2.20580774355 # OT - 1010 164 27 0.417 -18.8527935529 -2.91892546693 2.20580774355 # HT - 1011 164 27 0.417 -20.3666942074 -2.91892546693 2.20580774355 # HT - 1012 165 28 -0.834 -17.1465387178 -3.50480774355 4.66901290592 # OT - 1013 165 27 0.417 -16.3895883905 -2.91892546693 4.66901290592 # HT - 1014 165 27 0.417 -17.903489045 -2.91892546693 4.66901290592 # HT - 1015 166 28 -0.834 -19.6097438801 -1.04160258118 4.66901290592 # OT - 1016 166 27 0.417 -18.8527935529 -0.455720304566 4.66901290592 # HT - 1017 166 27 0.417 -20.3666942074 -0.455720304566 4.66901290592 # HT - 1018 167 28 -0.834 -19.6097438801 -3.50480774355 7.13221806829 # OT - 1019 167 27 0.417 -18.8527935529 -2.91892546693 7.13221806829 # HT - 1020 167 27 0.417 -20.3666942074 -2.91892546693 7.13221806829 # HT - 1021 168 28 -0.834 -17.1465387178 -1.04160258118 7.13221806829 # OT - 1022 168 27 0.417 -16.3895883905 -0.455720304566 7.13221806829 # HT - 1023 168 27 0.417 -17.903489045 -0.455720304566 7.13221806829 # HT - 1024 169 28 -0.834 -17.1465387178 -3.50480774355 9.59542323066 # OT - 1025 169 27 0.417 -16.3895883905 -2.91892546693 9.59542323066 # HT - 1026 169 27 0.417 -17.903489045 -2.91892546693 9.59542323066 # HT - 1027 170 28 -0.834 -19.6097438801 -1.04160258118 9.59542323066 # OT - 1028 170 27 0.417 -18.8527935529 -0.455720304566 9.59542323066 # HT - 1029 170 27 0.417 -20.3666942074 -0.455720304566 9.59542323066 # HT - 1030 171 28 -0.834 -19.6097438801 1.42160258118 -12.5734232307 # OT - 1031 171 27 0.417 -18.8527935529 2.0074848578 -12.5734232307 # HT - 1032 171 27 0.417 -20.3666942074 2.0074848578 -12.5734232307 # HT - 1033 172 28 -0.834 -17.1465387178 3.88480774355 -12.5734232307 # OT - 1034 172 27 0.417 -16.3895883905 4.47069002017 -12.5734232307 # HT - 1035 172 27 0.417 -17.903489045 4.47069002017 -12.5734232307 # HT - 1036 173 28 -0.834 -17.1465387178 1.42160258118 -10.1102180683 # OT - 1037 173 27 0.417 -16.3895883905 2.0074848578 -10.1102180683 # HT - 1038 173 27 0.417 -17.903489045 2.0074848578 -10.1102180683 # HT - 1039 174 28 -0.834 -19.6097438801 3.88480774355 -10.1102180683 # OT - 1040 174 27 0.417 -18.8527935529 4.47069002017 -10.1102180683 # HT - 1041 174 27 0.417 -20.3666942074 4.47069002017 -10.1102180683 # HT - 1042 175 28 -0.834 -19.6097438801 1.42160258118 -7.64701290592 # OT - 1043 175 27 0.417 -18.8527935529 2.0074848578 -7.64701290592 # HT - 1044 175 27 0.417 -20.3666942074 2.0074848578 -7.64701290592 # HT - 1045 176 28 -0.834 -17.1465387178 3.88480774355 -7.64701290592 # OT - 1046 176 27 0.417 -16.3895883905 4.47069002017 -7.64701290592 # HT - 1047 176 27 0.417 -17.903489045 4.47069002017 -7.64701290592 # HT - 1048 177 28 -0.834 -17.1465387178 1.42160258118 -5.18380774355 # OT - 1049 177 27 0.417 -16.3895883905 2.0074848578 -5.18380774355 # HT - 1050 177 27 0.417 -17.903489045 2.0074848578 -5.18380774355 # HT - 1051 178 28 -0.834 -19.6097438801 3.88480774355 -5.18380774355 # OT - 1052 178 27 0.417 -18.8527935529 4.47069002017 -5.18380774355 # HT - 1053 178 27 0.417 -20.3666942074 4.47069002017 -5.18380774355 # HT - 1054 179 28 -0.834 -19.6097438801 1.42160258118 -2.72060258118 # OT - 1055 179 27 0.417 -18.8527935529 2.0074848578 -2.72060258118 # HT - 1056 179 27 0.417 -20.3666942074 2.0074848578 -2.72060258118 # HT - 1057 180 28 -0.834 -17.1465387178 3.88480774355 -2.72060258118 # OT - 1058 180 27 0.417 -16.3895883905 4.47069002017 -2.72060258118 # HT - 1059 180 27 0.417 -17.903489045 4.47069002017 -2.72060258118 # HT - 1060 181 28 -0.834 -19.6097438801 3.88480774355 -0.257397418816 # OT - 1061 181 27 0.417 -18.8527935529 4.47069002017 -0.257397418816 # HT - 1062 181 27 0.417 -20.3666942074 4.47069002017 -0.257397418816 # HT - 1063 182 28 -0.834 -17.1465387178 3.88480774355 2.20580774355 # OT - 1064 182 27 0.417 -16.3895883905 4.47069002017 2.20580774355 # HT - 1065 182 27 0.417 -17.903489045 4.47069002017 2.20580774355 # HT - 1066 183 28 -0.834 -17.1465387178 1.42160258118 4.66901290592 # OT - 1067 183 27 0.417 -16.3895883905 2.0074848578 4.66901290592 # HT - 1068 183 27 0.417 -17.903489045 2.0074848578 4.66901290592 # HT - 1069 184 28 -0.834 -19.6097438801 3.88480774355 4.66901290592 # OT - 1070 184 27 0.417 -18.8527935529 4.47069002017 4.66901290592 # HT - 1071 184 27 0.417 -20.3666942074 4.47069002017 4.66901290592 # HT - 1072 185 28 -0.834 -19.6097438801 1.42160258118 7.13221806829 # OT - 1073 185 27 0.417 -18.8527935529 2.0074848578 7.13221806829 # HT - 1074 185 27 0.417 -20.3666942074 2.0074848578 7.13221806829 # HT - 1075 186 28 -0.834 -17.1465387178 3.88480774355 7.13221806829 # OT - 1076 186 27 0.417 -16.3895883905 4.47069002017 7.13221806829 # HT - 1077 186 27 0.417 -17.903489045 4.47069002017 7.13221806829 # HT - 1078 187 28 -0.834 -17.1465387178 1.42160258118 9.59542323066 # OT - 1079 187 27 0.417 -16.3895883905 2.0074848578 9.59542323066 # HT - 1080 187 27 0.417 -17.903489045 2.0074848578 9.59542323066 # HT - 1081 188 28 -0.834 -19.6097438801 3.88480774355 9.59542323066 # OT - 1082 188 27 0.417 -18.8527935529 4.47069002017 9.59542323066 # HT - 1083 188 27 0.417 -20.3666942074 4.47069002017 9.59542323066 # HT - 1084 189 28 -0.834 -19.6097438801 6.34801290592 -12.5734232307 # OT - 1085 189 27 0.417 -18.8527935529 6.93389518254 -12.5734232307 # HT - 1086 189 27 0.417 -20.3666942074 6.93389518254 -12.5734232307 # HT - 1087 190 28 -0.834 -17.1465387178 8.81121806829 -12.5734232307 # OT - 1088 190 27 0.417 -16.3895883905 9.39710034491 -12.5734232307 # HT - 1089 190 27 0.417 -17.903489045 9.39710034491 -12.5734232307 # HT - 1090 191 28 -0.834 -17.1465387178 6.34801290592 -10.1102180683 # OT - 1091 191 27 0.417 -16.3895883905 6.93389518254 -10.1102180683 # HT - 1092 191 27 0.417 -17.903489045 6.93389518254 -10.1102180683 # HT - 1093 192 28 -0.834 -19.6097438801 8.81121806829 -10.1102180683 # OT - 1094 192 27 0.417 -18.8527935529 9.39710034491 -10.1102180683 # HT - 1095 192 27 0.417 -20.3666942074 9.39710034491 -10.1102180683 # HT - 1096 193 28 -0.834 -19.6097438801 6.34801290592 -7.64701290592 # OT - 1097 193 27 0.417 -18.8527935529 6.93389518254 -7.64701290592 # HT - 1098 193 27 0.417 -20.3666942074 6.93389518254 -7.64701290592 # HT - 1099 194 28 -0.834 -17.1465387178 8.81121806829 -7.64701290592 # OT - 1100 194 27 0.417 -16.3895883905 9.39710034491 -7.64701290592 # HT - 1101 194 27 0.417 -17.903489045 9.39710034491 -7.64701290592 # HT - 1102 195 28 -0.834 -17.1465387178 6.34801290592 -5.18380774355 # OT - 1103 195 27 0.417 -16.3895883905 6.93389518254 -5.18380774355 # HT - 1104 195 27 0.417 -17.903489045 6.93389518254 -5.18380774355 # HT - 1105 196 28 -0.834 -19.6097438801 8.81121806829 -5.18380774355 # OT - 1106 196 27 0.417 -18.8527935529 9.39710034491 -5.18380774355 # HT - 1107 196 27 0.417 -20.3666942074 9.39710034491 -5.18380774355 # HT - 1108 197 28 -0.834 -19.6097438801 6.34801290592 -2.72060258118 # OT - 1109 197 27 0.417 -18.8527935529 6.93389518254 -2.72060258118 # HT - 1110 197 27 0.417 -20.3666942074 6.93389518254 -2.72060258118 # HT - 1111 198 28 -0.834 -19.6097438801 8.81121806829 -0.257397418816 # OT - 1112 198 27 0.417 -18.8527935529 9.39710034491 -0.257397418816 # HT - 1113 198 27 0.417 -20.3666942074 9.39710034491 -0.257397418816 # HT - 1114 199 28 -0.834 -19.6097438801 6.34801290592 2.20580774355 # OT - 1115 199 27 0.417 -18.8527935529 6.93389518254 2.20580774355 # HT - 1116 199 27 0.417 -20.3666942074 6.93389518254 2.20580774355 # HT - 1117 200 28 -0.834 -17.1465387178 8.81121806829 2.20580774355 # OT - 1118 200 27 0.417 -16.3895883905 9.39710034491 2.20580774355 # HT - 1119 200 27 0.417 -17.903489045 9.39710034491 2.20580774355 # HT - 1120 201 28 -0.834 -17.1465387178 6.34801290592 4.66901290592 # OT - 1121 201 27 0.417 -16.3895883905 6.93389518254 4.66901290592 # HT - 1122 201 27 0.417 -17.903489045 6.93389518254 4.66901290592 # HT - 1123 202 28 -0.834 -19.6097438801 8.81121806829 4.66901290592 # OT - 1124 202 27 0.417 -18.8527935529 9.39710034491 4.66901290592 # HT - 1125 202 27 0.417 -20.3666942074 9.39710034491 4.66901290592 # HT - 1126 203 28 -0.834 -19.6097438801 6.34801290592 7.13221806829 # OT - 1127 203 27 0.417 -18.8527935529 6.93389518254 7.13221806829 # HT - 1128 203 27 0.417 -20.3666942074 6.93389518254 7.13221806829 # HT - 1129 204 28 -0.834 -17.1465387178 8.81121806829 7.13221806829 # OT - 1130 204 27 0.417 -16.3895883905 9.39710034491 7.13221806829 # HT - 1131 204 27 0.417 -17.903489045 9.39710034491 7.13221806829 # HT - 1132 205 28 -0.834 -17.1465387178 6.34801290592 9.59542323066 # OT - 1133 205 27 0.417 -16.3895883905 6.93389518254 9.59542323066 # HT - 1134 205 27 0.417 -17.903489045 6.93389518254 9.59542323066 # HT - 1135 206 28 -0.834 -19.6097438801 8.81121806829 9.59542323066 # OT - 1136 206 27 0.417 -18.8527935529 9.39710034491 9.59542323066 # HT - 1137 206 27 0.417 -20.3666942074 9.39710034491 9.59542323066 # HT - 1138 207 28 -0.834 -19.6097438801 11.2744232307 -12.5734232307 # OT - 1139 207 27 0.417 -18.8527935529 11.8603055073 -12.5734232307 # HT - 1140 207 27 0.417 -20.3666942074 11.8603055073 -12.5734232307 # HT - 1141 208 28 -0.834 -17.1465387178 13.737628393 -12.5734232307 # OT - 1142 208 27 0.417 -16.3895883905 14.3235106696 -12.5734232307 # HT - 1143 208 27 0.417 -17.903489045 14.3235106696 -12.5734232307 # HT - 1144 209 28 -0.834 -17.1465387178 11.2744232307 -10.1102180683 # OT - 1145 209 27 0.417 -16.3895883905 11.8603055073 -10.1102180683 # HT - 1146 209 27 0.417 -17.903489045 11.8603055073 -10.1102180683 # HT - 1147 210 28 -0.834 -19.6097438801 13.737628393 -10.1102180683 # OT - 1148 210 27 0.417 -18.8527935529 14.3235106696 -10.1102180683 # HT - 1149 210 27 0.417 -20.3666942074 14.3235106696 -10.1102180683 # HT - 1150 211 28 -0.834 -19.6097438801 11.2744232307 -7.64701290592 # OT - 1151 211 27 0.417 -18.8527935529 11.8603055073 -7.64701290592 # HT - 1152 211 27 0.417 -20.3666942074 11.8603055073 -7.64701290592 # HT - 1153 212 28 -0.834 -17.1465387178 13.737628393 -7.64701290592 # OT - 1154 212 27 0.417 -16.3895883905 14.3235106696 -7.64701290592 # HT - 1155 212 27 0.417 -17.903489045 14.3235106696 -7.64701290592 # HT - 1156 213 28 -0.834 -17.1465387178 11.2744232307 -5.18380774355 # OT - 1157 213 27 0.417 -16.3895883905 11.8603055073 -5.18380774355 # HT - 1158 213 27 0.417 -17.903489045 11.8603055073 -5.18380774355 # HT - 1159 214 28 -0.834 -19.6097438801 13.737628393 -5.18380774355 # OT - 1160 214 27 0.417 -18.8527935529 14.3235106696 -5.18380774355 # HT - 1161 214 27 0.417 -20.3666942074 14.3235106696 -5.18380774355 # HT - 1162 215 28 -0.834 -19.6097438801 11.2744232307 -2.72060258118 # OT - 1163 215 27 0.417 -18.8527935529 11.8603055073 -2.72060258118 # HT - 1164 215 27 0.417 -20.3666942074 11.8603055073 -2.72060258118 # HT - 1165 216 28 -0.834 -17.1465387178 13.737628393 -2.72060258118 # OT - 1166 216 27 0.417 -16.3895883905 14.3235106696 -2.72060258118 # HT - 1167 216 27 0.417 -17.903489045 14.3235106696 -2.72060258118 # HT - 1168 217 28 -0.834 -17.1465387178 11.2744232307 -0.257397418816 # OT - 1169 217 27 0.417 -16.3895883905 11.8603055073 -0.257397418816 # HT - 1170 217 27 0.417 -17.903489045 11.8603055073 -0.257397418816 # HT - 1171 218 28 -0.834 -19.6097438801 13.737628393 -0.257397418816 # OT - 1172 218 27 0.417 -18.8527935529 14.3235106696 -0.257397418816 # HT - 1173 218 27 0.417 -20.3666942074 14.3235106696 -0.257397418816 # HT - 1174 219 28 -0.834 -19.6097438801 11.2744232307 2.20580774355 # OT - 1175 219 27 0.417 -18.8527935529 11.8603055073 2.20580774355 # HT - 1176 219 27 0.417 -20.3666942074 11.8603055073 2.20580774355 # HT - 1177 220 28 -0.834 -17.1465387178 13.737628393 2.20580774355 # OT - 1178 220 27 0.417 -16.3895883905 14.3235106696 2.20580774355 # HT - 1179 220 27 0.417 -17.903489045 14.3235106696 2.20580774355 # HT - 1180 221 28 -0.834 -17.1465387178 11.2744232307 4.66901290592 # OT - 1181 221 27 0.417 -16.3895883905 11.8603055073 4.66901290592 # HT - 1182 221 27 0.417 -17.903489045 11.8603055073 4.66901290592 # HT - 1183 222 28 -0.834 -19.6097438801 13.737628393 4.66901290592 # OT - 1184 222 27 0.417 -18.8527935529 14.3235106696 4.66901290592 # HT - 1185 222 27 0.417 -20.3666942074 14.3235106696 4.66901290592 # HT - 1186 223 28 -0.834 -19.6097438801 11.2744232307 7.13221806829 # OT - 1187 223 27 0.417 -18.8527935529 11.8603055073 7.13221806829 # HT - 1188 223 27 0.417 -20.3666942074 11.8603055073 7.13221806829 # HT - 1189 224 28 -0.834 -17.1465387178 13.737628393 7.13221806829 # OT - 1190 224 27 0.417 -16.3895883905 14.3235106696 7.13221806829 # HT - 1191 224 27 0.417 -17.903489045 14.3235106696 7.13221806829 # HT - 1192 225 28 -0.834 -17.1465387178 11.2744232307 9.59542323066 # OT - 1193 225 27 0.417 -16.3895883905 11.8603055073 9.59542323066 # HT - 1194 225 27 0.417 -17.903489045 11.8603055073 9.59542323066 # HT - 1195 226 28 -0.834 -19.6097438801 13.737628393 9.59542323066 # OT - 1196 226 27 0.417 -18.8527935529 14.3235106696 9.59542323066 # HT - 1197 226 27 0.417 -20.3666942074 14.3235106696 9.59542323066 # HT - 1198 227 28 -0.834 -14.6833335554 -13.357628393 -12.5734232307 # OT - 1199 227 27 0.417 -13.9263832281 -12.7717461164 -12.5734232307 # HT - 1200 227 27 0.417 -15.4402838827 -12.7717461164 -12.5734232307 # HT - 1201 228 28 -0.834 -12.220128393 -10.8944232307 -12.5734232307 # OT - 1202 228 27 0.417 -11.4631780658 -10.308540954 -12.5734232307 # HT - 1203 228 27 0.417 -12.9770787203 -10.308540954 -12.5734232307 # HT - 1204 229 28 -0.834 -12.220128393 -13.357628393 -10.1102180683 # OT - 1205 229 27 0.417 -11.4631780658 -12.7717461164 -10.1102180683 # HT - 1206 229 27 0.417 -12.9770787203 -12.7717461164 -10.1102180683 # HT - 1207 230 28 -0.834 -14.6833335554 -10.8944232307 -10.1102180683 # OT - 1208 230 27 0.417 -13.9263832281 -10.308540954 -10.1102180683 # HT - 1209 230 27 0.417 -15.4402838827 -10.308540954 -10.1102180683 # HT - 1210 231 28 -0.834 -14.6833335554 -13.357628393 -7.64701290592 # OT - 1211 231 27 0.417 -13.9263832281 -12.7717461164 -7.64701290592 # HT - 1212 231 27 0.417 -15.4402838827 -12.7717461164 -7.64701290592 # HT - 1213 232 28 -0.834 -12.220128393 -10.8944232307 -7.64701290592 # OT - 1214 232 27 0.417 -11.4631780658 -10.308540954 -7.64701290592 # HT - 1215 232 27 0.417 -12.9770787203 -10.308540954 -7.64701290592 # HT - 1216 233 28 -0.834 -12.220128393 -13.357628393 -5.18380774355 # OT - 1217 233 27 0.417 -11.4631780658 -12.7717461164 -5.18380774355 # HT - 1218 233 27 0.417 -12.9770787203 -12.7717461164 -5.18380774355 # HT - 1219 234 28 -0.834 -14.6833335554 -10.8944232307 -5.18380774355 # OT - 1220 234 27 0.417 -13.9263832281 -10.308540954 -5.18380774355 # HT - 1221 234 27 0.417 -15.4402838827 -10.308540954 -5.18380774355 # HT - 1222 235 28 -0.834 -14.6833335554 -13.357628393 -2.72060258118 # OT - 1223 235 27 0.417 -13.9263832281 -12.7717461164 -2.72060258118 # HT - 1224 235 27 0.417 -15.4402838827 -12.7717461164 -2.72060258118 # HT - 1225 236 28 -0.834 -14.6833335554 -10.8944232307 -0.257397418816 # OT - 1226 236 27 0.417 -13.9263832281 -10.308540954 -0.257397418816 # HT - 1227 236 27 0.417 -15.4402838827 -10.308540954 -0.257397418816 # HT - 1228 237 28 -0.834 -14.6833335554 -13.357628393 2.20580774355 # OT - 1229 237 27 0.417 -13.9263832281 -12.7717461164 2.20580774355 # HT - 1230 237 27 0.417 -15.4402838827 -12.7717461164 2.20580774355 # HT - 1231 238 28 -0.834 -12.220128393 -13.357628393 4.66901290592 # OT - 1232 238 27 0.417 -11.4631780658 -12.7717461164 4.66901290592 # HT - 1233 238 27 0.417 -12.9770787203 -12.7717461164 4.66901290592 # HT - 1234 239 28 -0.834 -14.6833335554 -10.8944232307 4.66901290592 # OT - 1235 239 27 0.417 -13.9263832281 -10.308540954 4.66901290592 # HT - 1236 239 27 0.417 -15.4402838827 -10.308540954 4.66901290592 # HT - 1237 240 28 -0.834 -14.6833335554 -13.357628393 7.13221806829 # OT - 1238 240 27 0.417 -13.9263832281 -12.7717461164 7.13221806829 # HT - 1239 240 27 0.417 -15.4402838827 -12.7717461164 7.13221806829 # HT - 1240 241 28 -0.834 -12.220128393 -10.8944232307 7.13221806829 # OT - 1241 241 27 0.417 -11.4631780658 -10.308540954 7.13221806829 # HT - 1242 241 27 0.417 -12.9770787203 -10.308540954 7.13221806829 # HT - 1243 242 28 -0.834 -12.220128393 -13.357628393 9.59542323066 # OT - 1244 242 27 0.417 -11.4631780658 -12.7717461164 9.59542323066 # HT - 1245 242 27 0.417 -12.9770787203 -12.7717461164 9.59542323066 # HT - 1246 243 28 -0.834 -14.6833335554 -10.8944232307 9.59542323066 # OT - 1247 243 27 0.417 -13.9263832281 -10.308540954 9.59542323066 # HT - 1248 243 27 0.417 -15.4402838827 -10.308540954 9.59542323066 # HT - 1249 244 28 -0.834 -14.6833335554 -8.43121806829 -12.5734232307 # OT - 1250 244 27 0.417 -13.9263832281 -7.84533579167 -12.5734232307 # HT - 1251 244 27 0.417 -15.4402838827 -7.84533579167 -12.5734232307 # HT - 1252 245 28 -0.834 -12.220128393 -5.96801290592 -12.5734232307 # OT - 1253 245 27 0.417 -11.4631780658 -5.3821306293 -12.5734232307 # HT - 1254 245 27 0.417 -12.9770787203 -5.3821306293 -12.5734232307 # HT - 1255 246 28 -0.834 -12.220128393 -8.43121806829 -10.1102180683 # OT - 1256 246 27 0.417 -11.4631780658 -7.84533579167 -10.1102180683 # HT - 1257 246 27 0.417 -12.9770787203 -7.84533579167 -10.1102180683 # HT - 1258 247 28 -0.834 -14.6833335554 -5.96801290592 -10.1102180683 # OT - 1259 247 27 0.417 -13.9263832281 -5.3821306293 -10.1102180683 # HT - 1260 247 27 0.417 -15.4402838827 -5.3821306293 -10.1102180683 # HT - 1261 248 28 -0.834 -14.6833335554 -8.43121806829 -7.64701290592 # OT - 1262 248 27 0.417 -13.9263832281 -7.84533579167 -7.64701290592 # HT - 1263 248 27 0.417 -15.4402838827 -7.84533579167 -7.64701290592 # HT - 1264 249 28 -0.834 -14.6833335554 -8.43121806829 -2.72060258118 # OT - 1265 249 27 0.417 -13.9263832281 -7.84533579167 -2.72060258118 # HT - 1266 249 27 0.417 -15.4402838827 -7.84533579167 -2.72060258118 # HT - 1267 250 28 -0.834 -14.6833335554 -8.43121806829 7.13221806829 # OT - 1268 250 27 0.417 -13.9263832281 -7.84533579167 7.13221806829 # HT - 1269 250 27 0.417 -15.4402838827 -7.84533579167 7.13221806829 # HT - 1270 251 28 -0.834 -12.220128393 -5.96801290592 7.13221806829 # OT - 1271 251 27 0.417 -11.4631780658 -5.3821306293 7.13221806829 # HT - 1272 251 27 0.417 -12.9770787203 -5.3821306293 7.13221806829 # HT - 1273 252 28 -0.834 -12.220128393 -8.43121806829 9.59542323066 # OT - 1274 252 27 0.417 -11.4631780658 -7.84533579167 9.59542323066 # HT - 1275 252 27 0.417 -12.9770787203 -7.84533579167 9.59542323066 # HT - 1276 253 28 -0.834 -14.6833335554 -5.96801290592 9.59542323066 # OT - 1277 253 27 0.417 -13.9263832281 -5.3821306293 9.59542323066 # HT - 1278 253 27 0.417 -15.4402838827 -5.3821306293 9.59542323066 # HT - 1279 254 28 -0.834 -14.6833335554 -3.50480774355 -12.5734232307 # OT - 1280 254 27 0.417 -13.9263832281 -2.91892546693 -12.5734232307 # HT - 1281 254 27 0.417 -15.4402838827 -2.91892546693 -12.5734232307 # HT - 1282 255 28 -0.834 -12.220128393 -1.04160258118 -12.5734232307 # OT - 1283 255 27 0.417 -11.4631780658 -0.455720304566 -12.5734232307 # HT - 1284 255 27 0.417 -12.9770787203 -0.455720304566 -12.5734232307 # HT - 1285 256 28 -0.834 -12.220128393 -3.50480774355 -10.1102180683 # OT - 1286 256 27 0.417 -11.4631780658 -2.91892546693 -10.1102180683 # HT - 1287 256 27 0.417 -12.9770787203 -2.91892546693 -10.1102180683 # HT - 1288 257 28 -0.834 -14.6833335554 -1.04160258118 -10.1102180683 # OT - 1289 257 27 0.417 -13.9263832281 -0.455720304566 -10.1102180683 # HT - 1290 257 27 0.417 -15.4402838827 -0.455720304566 -10.1102180683 # HT - 1291 258 28 -0.834 -14.6833335554 -3.50480774355 -7.64701290592 # OT - 1292 258 27 0.417 -13.9263832281 -2.91892546693 -7.64701290592 # HT - 1293 258 27 0.417 -15.4402838827 -2.91892546693 -7.64701290592 # HT - 1294 259 28 -0.834 -12.220128393 -1.04160258118 -7.64701290592 # OT - 1295 259 27 0.417 -11.4631780658 -0.455720304566 -7.64701290592 # HT - 1296 259 27 0.417 -12.9770787203 -0.455720304566 -7.64701290592 # HT - 1297 260 28 -0.834 -14.6833335554 -1.04160258118 -5.18380774355 # OT - 1298 260 27 0.417 -13.9263832281 -0.455720304566 -5.18380774355 # HT - 1299 260 27 0.417 -15.4402838827 -0.455720304566 -5.18380774355 # HT - 1300 261 28 -0.834 -14.6833335554 -3.50480774355 -2.72060258118 # OT - 1301 261 27 0.417 -13.9263832281 -2.91892546693 -2.72060258118 # HT - 1302 261 27 0.417 -15.4402838827 -2.91892546693 -2.72060258118 # HT - 1303 262 28 -0.834 -14.6833335554 -3.50480774355 7.13221806829 # OT - 1304 262 27 0.417 -13.9263832281 -2.91892546693 7.13221806829 # HT - 1305 262 27 0.417 -15.4402838827 -2.91892546693 7.13221806829 # HT - 1306 263 28 -0.834 -12.220128393 -3.50480774355 9.59542323066 # OT - 1307 263 27 0.417 -11.4631780658 -2.91892546693 9.59542323066 # HT - 1308 263 27 0.417 -12.9770787203 -2.91892546693 9.59542323066 # HT - 1309 264 28 -0.834 -14.6833335554 -1.04160258118 9.59542323066 # OT - 1310 264 27 0.417 -13.9263832281 -0.455720304566 9.59542323066 # HT - 1311 264 27 0.417 -15.4402838827 -0.455720304566 9.59542323066 # HT - 1312 265 28 -0.834 -14.6833335554 1.42160258118 -12.5734232307 # OT - 1313 265 27 0.417 -13.9263832281 2.0074848578 -12.5734232307 # HT - 1314 265 27 0.417 -15.4402838827 2.0074848578 -12.5734232307 # HT - 1315 266 28 -0.834 -12.220128393 3.88480774355 -12.5734232307 # OT - 1316 266 27 0.417 -11.4631780658 4.47069002017 -12.5734232307 # HT - 1317 266 27 0.417 -12.9770787203 4.47069002017 -12.5734232307 # HT - 1318 267 28 -0.834 -12.220128393 1.42160258118 -10.1102180683 # OT - 1319 267 27 0.417 -11.4631780658 2.0074848578 -10.1102180683 # HT - 1320 267 27 0.417 -12.9770787203 2.0074848578 -10.1102180683 # HT - 1321 268 28 -0.834 -14.6833335554 3.88480774355 -10.1102180683 # OT - 1322 268 27 0.417 -13.9263832281 4.47069002017 -10.1102180683 # HT - 1323 268 27 0.417 -15.4402838827 4.47069002017 -10.1102180683 # HT - 1324 269 28 -0.834 -14.6833335554 1.42160258118 -7.64701290592 # OT - 1325 269 27 0.417 -13.9263832281 2.0074848578 -7.64701290592 # HT - 1326 269 27 0.417 -15.4402838827 2.0074848578 -7.64701290592 # HT - 1327 270 28 -0.834 -14.6833335554 1.42160258118 7.13221806829 # OT - 1328 270 27 0.417 -13.9263832281 2.0074848578 7.13221806829 # HT - 1329 270 27 0.417 -15.4402838827 2.0074848578 7.13221806829 # HT - 1330 271 28 -0.834 -14.6833335554 6.34801290592 -12.5734232307 # OT - 1331 271 27 0.417 -13.9263832281 6.93389518254 -12.5734232307 # HT - 1332 271 27 0.417 -15.4402838827 6.93389518254 -12.5734232307 # HT - 1333 272 28 -0.834 -12.220128393 8.81121806829 -12.5734232307 # OT - 1334 272 27 0.417 -11.4631780658 9.39710034491 -12.5734232307 # HT - 1335 272 27 0.417 -12.9770787203 9.39710034491 -12.5734232307 # HT - 1336 273 28 -0.834 -12.220128393 6.34801290592 -10.1102180683 # OT - 1337 273 27 0.417 -11.4631780658 6.93389518254 -10.1102180683 # HT - 1338 273 27 0.417 -12.9770787203 6.93389518254 -10.1102180683 # HT - 1339 274 28 -0.834 -14.6833335554 8.81121806829 -10.1102180683 # OT - 1340 274 27 0.417 -13.9263832281 9.39710034491 -10.1102180683 # HT - 1341 274 27 0.417 -15.4402838827 9.39710034491 -10.1102180683 # HT - 1342 275 28 -0.834 -14.6833335554 6.34801290592 -7.64701290592 # OT - 1343 275 27 0.417 -13.9263832281 6.93389518254 -7.64701290592 # HT - 1344 275 27 0.417 -15.4402838827 6.93389518254 -7.64701290592 # HT - 1345 276 28 -0.834 -12.220128393 8.81121806829 -7.64701290592 # OT - 1346 276 27 0.417 -11.4631780658 9.39710034491 -7.64701290592 # HT - 1347 276 27 0.417 -12.9770787203 9.39710034491 -7.64701290592 # HT - 1348 277 28 -0.834 -12.220128393 6.34801290592 4.66901290592 # OT - 1349 277 27 0.417 -11.4631780658 6.93389518254 4.66901290592 # HT - 1350 277 27 0.417 -12.9770787203 6.93389518254 4.66901290592 # HT - 1351 278 28 -0.834 -14.6833335554 8.81121806829 4.66901290592 # OT - 1352 278 27 0.417 -13.9263832281 9.39710034491 4.66901290592 # HT - 1353 278 27 0.417 -15.4402838827 9.39710034491 4.66901290592 # HT - 1354 279 28 -0.834 -14.6833335554 6.34801290592 7.13221806829 # OT - 1355 279 27 0.417 -13.9263832281 6.93389518254 7.13221806829 # HT - 1356 279 27 0.417 -15.4402838827 6.93389518254 7.13221806829 # HT - 1357 280 28 -0.834 -12.220128393 8.81121806829 7.13221806829 # OT - 1358 280 27 0.417 -11.4631780658 9.39710034491 7.13221806829 # HT - 1359 280 27 0.417 -12.9770787203 9.39710034491 7.13221806829 # HT - 1360 281 28 -0.834 -14.6833335554 8.81121806829 9.59542323066 # OT - 1361 281 27 0.417 -13.9263832281 9.39710034491 9.59542323066 # HT - 1362 281 27 0.417 -15.4402838827 9.39710034491 9.59542323066 # HT - 1363 282 28 -0.834 -14.6833335554 11.2744232307 -12.5734232307 # OT - 1364 282 27 0.417 -13.9263832281 11.8603055073 -12.5734232307 # HT - 1365 282 27 0.417 -15.4402838827 11.8603055073 -12.5734232307 # HT - 1366 283 28 -0.834 -12.220128393 13.737628393 -12.5734232307 # OT - 1367 283 27 0.417 -11.4631780658 14.3235106696 -12.5734232307 # HT - 1368 283 27 0.417 -12.9770787203 14.3235106696 -12.5734232307 # HT - 1369 284 28 -0.834 -12.220128393 11.2744232307 -10.1102180683 # OT - 1370 284 27 0.417 -11.4631780658 11.8603055073 -10.1102180683 # HT - 1371 284 27 0.417 -12.9770787203 11.8603055073 -10.1102180683 # HT - 1372 285 28 -0.834 -14.6833335554 13.737628393 -10.1102180683 # OT - 1373 285 27 0.417 -13.9263832281 14.3235106696 -10.1102180683 # HT - 1374 285 27 0.417 -15.4402838827 14.3235106696 -10.1102180683 # HT - 1375 286 28 -0.834 -14.6833335554 11.2744232307 -7.64701290592 # OT - 1376 286 27 0.417 -13.9263832281 11.8603055073 -7.64701290592 # HT - 1377 286 27 0.417 -15.4402838827 11.8603055073 -7.64701290592 # HT - 1378 287 28 -0.834 -12.220128393 13.737628393 -7.64701290592 # OT - 1379 287 27 0.417 -11.4631780658 14.3235106696 -7.64701290592 # HT - 1380 287 27 0.417 -12.9770787203 14.3235106696 -7.64701290592 # HT - 1381 288 28 -0.834 -12.220128393 11.2744232307 -5.18380774355 # OT - 1382 288 27 0.417 -11.4631780658 11.8603055073 -5.18380774355 # HT - 1383 288 27 0.417 -12.9770787203 11.8603055073 -5.18380774355 # HT - 1384 289 28 -0.834 -14.6833335554 13.737628393 -5.18380774355 # OT - 1385 289 27 0.417 -13.9263832281 14.3235106696 -5.18380774355 # HT - 1386 289 27 0.417 -15.4402838827 14.3235106696 -5.18380774355 # HT - 1387 290 28 -0.834 -14.6833335554 11.2744232307 -2.72060258118 # OT - 1388 290 27 0.417 -13.9263832281 11.8603055073 -2.72060258118 # HT - 1389 290 27 0.417 -15.4402838827 11.8603055073 -2.72060258118 # HT - 1390 291 28 -0.834 -12.220128393 13.737628393 -2.72060258118 # OT - 1391 291 27 0.417 -11.4631780658 14.3235106696 -2.72060258118 # HT - 1392 291 27 0.417 -12.9770787203 14.3235106696 -2.72060258118 # HT - 1393 292 28 -0.834 -12.220128393 11.2744232307 -0.257397418816 # OT - 1394 292 27 0.417 -11.4631780658 11.8603055073 -0.257397418816 # HT - 1395 292 27 0.417 -12.9770787203 11.8603055073 -0.257397418816 # HT - 1396 293 28 -0.834 -14.6833335554 13.737628393 -0.257397418816 # OT - 1397 293 27 0.417 -13.9263832281 14.3235106696 -0.257397418816 # HT - 1398 293 27 0.417 -15.4402838827 14.3235106696 -0.257397418816 # HT - 1399 294 28 -0.834 -14.6833335554 11.2744232307 2.20580774355 # OT - 1400 294 27 0.417 -13.9263832281 11.8603055073 2.20580774355 # HT - 1401 294 27 0.417 -15.4402838827 11.8603055073 2.20580774355 # HT - 1402 295 28 -0.834 -12.220128393 13.737628393 2.20580774355 # OT - 1403 295 27 0.417 -11.4631780658 14.3235106696 2.20580774355 # HT - 1404 295 27 0.417 -12.9770787203 14.3235106696 2.20580774355 # HT - 1405 296 28 -0.834 -12.220128393 11.2744232307 4.66901290592 # OT - 1406 296 27 0.417 -11.4631780658 11.8603055073 4.66901290592 # HT - 1407 296 27 0.417 -12.9770787203 11.8603055073 4.66901290592 # HT - 1408 297 28 -0.834 -14.6833335554 13.737628393 4.66901290592 # OT - 1409 297 27 0.417 -13.9263832281 14.3235106696 4.66901290592 # HT - 1410 297 27 0.417 -15.4402838827 14.3235106696 4.66901290592 # HT - 1411 298 28 -0.834 -14.6833335554 11.2744232307 7.13221806829 # OT - 1412 298 27 0.417 -13.9263832281 11.8603055073 7.13221806829 # HT - 1413 298 27 0.417 -15.4402838827 11.8603055073 7.13221806829 # HT - 1414 299 28 -0.834 -12.220128393 13.737628393 7.13221806829 # OT - 1415 299 27 0.417 -11.4631780658 14.3235106696 7.13221806829 # HT - 1416 299 27 0.417 -12.9770787203 14.3235106696 7.13221806829 # HT - 1417 300 28 -0.834 -12.220128393 11.2744232307 9.59542323066 # OT - 1418 300 27 0.417 -11.4631780658 11.8603055073 9.59542323066 # HT - 1419 300 27 0.417 -12.9770787203 11.8603055073 9.59542323066 # HT - 1420 301 28 -0.834 -14.6833335554 13.737628393 9.59542323066 # OT - 1421 301 27 0.417 -13.9263832281 14.3235106696 9.59542323066 # HT - 1422 301 27 0.417 -15.4402838827 14.3235106696 9.59542323066 # HT - 1423 302 28 -0.834 -9.75692323066 -13.357628393 -12.5734232307 # OT - 1424 302 27 0.417 -8.9999729034 -12.7717461164 -12.5734232307 # HT - 1425 302 27 0.417 -10.5138735579 -12.7717461164 -12.5734232307 # HT - 1426 303 28 -0.834 -7.29371806829 -10.8944232307 -12.5734232307 # OT - 1427 303 27 0.417 -6.53676774103 -10.308540954 -12.5734232307 # HT - 1428 303 27 0.417 -8.05066839555 -10.308540954 -12.5734232307 # HT - 1429 304 28 -0.834 -7.29371806829 -13.357628393 -10.1102180683 # OT - 1430 304 27 0.417 -6.53676774103 -12.7717461164 -10.1102180683 # HT - 1431 304 27 0.417 -8.05066839555 -12.7717461164 -10.1102180683 # HT - 1432 305 28 -0.834 -9.75692323066 -10.8944232307 -10.1102180683 # OT - 1433 305 27 0.417 -8.9999729034 -10.308540954 -10.1102180683 # HT - 1434 305 27 0.417 -10.5138735579 -10.308540954 -10.1102180683 # HT - 1435 306 28 -0.834 -9.75692323066 -13.357628393 -7.64701290592 # OT - 1436 306 27 0.417 -8.9999729034 -12.7717461164 -7.64701290592 # HT - 1437 306 27 0.417 -10.5138735579 -12.7717461164 -7.64701290592 # HT - 1438 307 28 -0.834 -7.29371806829 -13.357628393 4.66901290592 # OT - 1439 307 27 0.417 -6.53676774103 -12.7717461164 4.66901290592 # HT - 1440 307 27 0.417 -8.05066839555 -12.7717461164 4.66901290592 # HT - 1441 308 28 -0.834 -9.75692323066 -10.8944232307 4.66901290592 # OT - 1442 308 27 0.417 -8.9999729034 -10.308540954 4.66901290592 # HT - 1443 308 27 0.417 -10.5138735579 -10.308540954 4.66901290592 # HT - 1444 309 28 -0.834 -9.75692323066 -13.357628393 7.13221806829 # OT - 1445 309 27 0.417 -8.9999729034 -12.7717461164 7.13221806829 # HT - 1446 309 27 0.417 -10.5138735579 -12.7717461164 7.13221806829 # HT - 1447 310 28 -0.834 -7.29371806829 -10.8944232307 7.13221806829 # OT - 1448 310 27 0.417 -6.53676774103 -10.308540954 7.13221806829 # HT - 1449 310 27 0.417 -8.05066839555 -10.308540954 7.13221806829 # HT - 1450 311 28 -0.834 -7.29371806829 -13.357628393 9.59542323066 # OT - 1451 311 27 0.417 -6.53676774103 -12.7717461164 9.59542323066 # HT - 1452 311 27 0.417 -8.05066839555 -12.7717461164 9.59542323066 # HT - 1453 312 28 -0.834 -9.75692323066 -10.8944232307 9.59542323066 # OT - 1454 312 27 0.417 -8.9999729034 -10.308540954 9.59542323066 # HT - 1455 312 27 0.417 -10.5138735579 -10.308540954 9.59542323066 # HT - 1456 313 28 -0.834 -9.75692323066 -8.43121806829 -12.5734232307 # OT - 1457 313 27 0.417 -8.9999729034 -7.84533579167 -12.5734232307 # HT - 1458 313 27 0.417 -10.5138735579 -7.84533579167 -12.5734232307 # HT - 1459 314 28 -0.834 -7.29371806829 -5.96801290592 -12.5734232307 # OT - 1460 314 27 0.417 -6.53676774103 -5.3821306293 -12.5734232307 # HT - 1461 314 27 0.417 -8.05066839555 -5.3821306293 -12.5734232307 # HT - 1462 315 28 -0.834 -7.29371806829 -8.43121806829 -10.1102180683 # OT - 1463 315 27 0.417 -6.53676774103 -7.84533579167 -10.1102180683 # HT - 1464 315 27 0.417 -8.05066839555 -7.84533579167 -10.1102180683 # HT - 1465 316 28 -0.834 -9.75692323066 -5.96801290592 -10.1102180683 # OT - 1466 316 27 0.417 -8.9999729034 -5.3821306293 -10.1102180683 # HT - 1467 316 27 0.417 -10.5138735579 -5.3821306293 -10.1102180683 # HT - 1468 317 28 -0.834 -7.29371806829 -8.43121806829 4.66901290592 # OT - 1469 317 27 0.417 -6.53676774103 -7.84533579167 4.66901290592 # HT - 1470 317 27 0.417 -8.05066839555 -7.84533579167 4.66901290592 # HT - 1471 318 28 -0.834 -9.75692323066 -8.43121806829 7.13221806829 # OT - 1472 318 27 0.417 -8.9999729034 -7.84533579167 7.13221806829 # HT - 1473 318 27 0.417 -10.5138735579 -7.84533579167 7.13221806829 # HT - 1474 319 28 -0.834 -7.29371806829 -5.96801290592 7.13221806829 # OT - 1475 319 27 0.417 -6.53676774103 -5.3821306293 7.13221806829 # HT - 1476 319 27 0.417 -8.05066839555 -5.3821306293 7.13221806829 # HT - 1477 320 28 -0.834 -7.29371806829 -8.43121806829 9.59542323066 # OT - 1478 320 27 0.417 -6.53676774103 -7.84533579167 9.59542323066 # HT - 1479 320 27 0.417 -8.05066839555 -7.84533579167 9.59542323066 # HT - 1480 321 28 -0.834 -9.75692323066 -5.96801290592 9.59542323066 # OT - 1481 321 27 0.417 -8.9999729034 -5.3821306293 9.59542323066 # HT - 1482 321 27 0.417 -10.5138735579 -5.3821306293 9.59542323066 # HT - 1483 322 28 -0.834 -9.75692323066 -3.50480774355 -12.5734232307 # OT - 1484 322 27 0.417 -8.9999729034 -2.91892546693 -12.5734232307 # HT - 1485 322 27 0.417 -10.5138735579 -2.91892546693 -12.5734232307 # HT - 1486 323 28 -0.834 -7.29371806829 -1.04160258118 -12.5734232307 # OT - 1487 323 27 0.417 -6.53676774103 -0.455720304566 -12.5734232307 # HT - 1488 323 27 0.417 -8.05066839555 -0.455720304566 -12.5734232307 # HT - 1489 324 28 -0.834 -7.29371806829 -3.50480774355 -10.1102180683 # OT - 1490 324 27 0.417 -6.53676774103 -2.91892546693 -10.1102180683 # HT - 1491 324 27 0.417 -8.05066839555 -2.91892546693 -10.1102180683 # HT - 1492 325 28 -0.834 -9.75692323066 -1.04160258118 -10.1102180683 # OT - 1493 325 27 0.417 -8.9999729034 -0.455720304566 -10.1102180683 # HT - 1494 325 27 0.417 -10.5138735579 -0.455720304566 -10.1102180683 # HT - 1495 326 28 -0.834 -9.75692323066 1.42160258118 -12.5734232307 # OT - 1496 326 27 0.417 -8.9999729034 2.0074848578 -12.5734232307 # HT - 1497 326 27 0.417 -10.5138735579 2.0074848578 -12.5734232307 # HT - 1498 327 28 -0.834 -7.29371806829 3.88480774355 -12.5734232307 # OT - 1499 327 27 0.417 -6.53676774103 4.47069002017 -12.5734232307 # HT - 1500 327 27 0.417 -8.05066839555 4.47069002017 -12.5734232307 # HT - 1501 328 28 -0.834 -7.29371806829 1.42160258118 -10.1102180683 # OT - 1502 328 27 0.417 -6.53676774103 2.0074848578 -10.1102180683 # HT - 1503 328 27 0.417 -8.05066839555 2.0074848578 -10.1102180683 # HT - 1504 329 28 -0.834 -9.75692323066 3.88480774355 -10.1102180683 # OT - 1505 329 27 0.417 -8.9999729034 4.47069002017 -10.1102180683 # HT - 1506 329 27 0.417 -10.5138735579 4.47069002017 -10.1102180683 # HT - 1507 330 28 -0.834 -9.75692323066 6.34801290592 -12.5734232307 # OT - 1508 330 27 0.417 -8.9999729034 6.93389518254 -12.5734232307 # HT - 1509 330 27 0.417 -10.5138735579 6.93389518254 -12.5734232307 # HT - 1510 331 28 -0.834 -7.29371806829 8.81121806829 -12.5734232307 # OT - 1511 331 27 0.417 -6.53676774103 9.39710034491 -12.5734232307 # HT - 1512 331 27 0.417 -8.05066839555 9.39710034491 -12.5734232307 # HT - 1513 332 28 -0.834 -9.75692323066 8.81121806829 -10.1102180683 # OT - 1514 332 27 0.417 -8.9999729034 9.39710034491 -10.1102180683 # HT - 1515 332 27 0.417 -10.5138735579 9.39710034491 -10.1102180683 # HT - 1516 333 28 -0.834 -9.75692323066 8.81121806829 4.66901290592 # OT - 1517 333 27 0.417 -8.9999729034 9.39710034491 4.66901290592 # HT - 1518 333 27 0.417 -10.5138735579 9.39710034491 4.66901290592 # HT - 1519 334 28 -0.834 -7.29371806829 8.81121806829 7.13221806829 # OT - 1520 334 27 0.417 -6.53676774103 9.39710034491 7.13221806829 # HT - 1521 334 27 0.417 -8.05066839555 9.39710034491 7.13221806829 # HT - 1522 335 28 -0.834 -7.29371806829 6.34801290592 9.59542323066 # OT - 1523 335 27 0.417 -6.53676774103 6.93389518254 9.59542323066 # HT - 1524 335 27 0.417 -8.05066839555 6.93389518254 9.59542323066 # HT - 1525 336 28 -0.834 -9.75692323066 8.81121806829 9.59542323066 # OT - 1526 336 27 0.417 -8.9999729034 9.39710034491 9.59542323066 # HT - 1527 336 27 0.417 -10.5138735579 9.39710034491 9.59542323066 # HT - 1528 337 30 1 -9.75692323066 11.2744232307 -12.5734232307 # SOD - 1529 338 28 -0.834 -7.29371806829 13.737628393 -12.5734232307 # OT - 1530 338 27 0.417 -6.53676774103 14.3235106696 -12.5734232307 # HT - 1531 338 27 0.417 -8.05066839555 14.3235106696 -12.5734232307 # HT - 1532 339 28 -0.834 -7.29371806829 11.2744232307 -10.1102180683 # OT - 1533 339 27 0.417 -6.53676774103 11.8603055073 -10.1102180683 # HT - 1534 339 27 0.417 -8.05066839555 11.8603055073 -10.1102180683 # HT - 1535 340 28 -0.834 -9.75692323066 13.737628393 -10.1102180683 # OT - 1536 340 27 0.417 -8.9999729034 14.3235106696 -10.1102180683 # HT - 1537 340 27 0.417 -10.5138735579 14.3235106696 -10.1102180683 # HT - 1538 341 28 -0.834 -9.75692323066 11.2744232307 -7.64701290592 # OT - 1539 341 27 0.417 -8.9999729034 11.8603055073 -7.64701290592 # HT - 1540 341 27 0.417 -10.5138735579 11.8603055073 -7.64701290592 # HT - 1541 342 28 -0.834 -9.75692323066 13.737628393 -5.18380774355 # OT - 1542 342 27 0.417 -8.9999729034 14.3235106696 -5.18380774355 # HT - 1543 342 27 0.417 -10.5138735579 14.3235106696 -5.18380774355 # HT - 1544 343 28 -0.834 -7.29371806829 13.737628393 -2.72060258118 # OT - 1545 343 27 0.417 -6.53676774103 14.3235106696 -2.72060258118 # HT - 1546 343 27 0.417 -8.05066839555 14.3235106696 -2.72060258118 # HT - 1547 344 28 -0.834 -9.75692323066 13.737628393 -0.257397418816 # OT - 1548 344 27 0.417 -8.9999729034 14.3235106696 -0.257397418816 # HT - 1549 344 27 0.417 -10.5138735579 14.3235106696 -0.257397418816 # HT - 1550 345 28 -0.834 -9.75692323066 11.2744232307 2.20580774355 # OT - 1551 345 27 0.417 -8.9999729034 11.8603055073 2.20580774355 # HT - 1552 345 27 0.417 -10.5138735579 11.8603055073 2.20580774355 # HT - 1553 346 28 -0.834 -7.29371806829 13.737628393 2.20580774355 # OT - 1554 346 27 0.417 -6.53676774103 14.3235106696 2.20580774355 # HT - 1555 346 27 0.417 -8.05066839555 14.3235106696 2.20580774355 # HT - 1556 347 28 -0.834 -7.29371806829 11.2744232307 4.66901290592 # OT - 1557 347 27 0.417 -6.53676774103 11.8603055073 4.66901290592 # HT - 1558 347 27 0.417 -8.05066839555 11.8603055073 4.66901290592 # HT - 1559 348 28 -0.834 -9.75692323066 13.737628393 4.66901290592 # OT - 1560 348 27 0.417 -8.9999729034 14.3235106696 4.66901290592 # HT - 1561 348 27 0.417 -10.5138735579 14.3235106696 4.66901290592 # HT - 1562 349 28 -0.834 -9.75692323066 11.2744232307 7.13221806829 # OT - 1563 349 27 0.417 -8.9999729034 11.8603055073 7.13221806829 # HT - 1564 349 27 0.417 -10.5138735579 11.8603055073 7.13221806829 # HT - 1565 350 28 -0.834 -7.29371806829 13.737628393 7.13221806829 # OT - 1566 350 27 0.417 -6.53676774103 14.3235106696 7.13221806829 # HT - 1567 350 27 0.417 -8.05066839555 14.3235106696 7.13221806829 # HT - 1568 351 28 -0.834 -7.29371806829 11.2744232307 9.59542323066 # OT - 1569 351 27 0.417 -6.53676774103 11.8603055073 9.59542323066 # HT - 1570 351 27 0.417 -8.05066839555 11.8603055073 9.59542323066 # HT - 1571 352 28 -0.834 -9.75692323066 13.737628393 9.59542323066 # OT - 1572 352 27 0.417 -8.9999729034 14.3235106696 9.59542323066 # HT - 1573 352 27 0.417 -10.5138735579 14.3235106696 9.59542323066 # HT - 1574 353 28 -0.834 -4.83051290592 -13.357628393 -12.5734232307 # OT - 1575 353 27 0.417 -4.07356257866 -12.7717461164 -12.5734232307 # HT - 1576 353 27 0.417 -5.58746323319 -12.7717461164 -12.5734232307 # HT - 1577 354 28 -0.834 -2.36730774355 -10.8944232307 -12.5734232307 # OT - 1578 354 27 0.417 -1.61035741629 -10.308540954 -12.5734232307 # HT - 1579 354 27 0.417 -3.12425807082 -10.308540954 -12.5734232307 # HT - 1580 355 28 -0.834 -2.36730774355 -13.357628393 -10.1102180683 # OT - 1581 355 27 0.417 -1.61035741629 -12.7717461164 -10.1102180683 # HT - 1582 355 27 0.417 -3.12425807082 -12.7717461164 -10.1102180683 # HT - 1583 356 28 -0.834 -4.83051290592 -10.8944232307 -10.1102180683 # OT - 1584 356 27 0.417 -4.07356257866 -10.308540954 -10.1102180683 # HT - 1585 356 27 0.417 -5.58746323319 -10.308540954 -10.1102180683 # HT - 1586 357 28 -0.834 -4.83051290592 -13.357628393 -7.64701290592 # OT - 1587 357 27 0.417 -4.07356257866 -12.7717461164 -7.64701290592 # HT - 1588 357 27 0.417 -5.58746323319 -12.7717461164 -7.64701290592 # HT - 1589 358 28 -0.834 -2.36730774355 -10.8944232307 -7.64701290592 # OT - 1590 358 27 0.417 -1.61035741629 -10.308540954 -7.64701290592 # HT - 1591 358 27 0.417 -3.12425807082 -10.308540954 -7.64701290592 # HT - 1592 359 28 -0.834 -2.36730774355 -13.357628393 -5.18380774355 # OT - 1593 359 27 0.417 -1.61035741629 -12.7717461164 -5.18380774355 # HT - 1594 359 27 0.417 -3.12425807082 -12.7717461164 -5.18380774355 # HT - 1595 360 28 -0.834 -2.36730774355 -13.357628393 -0.257397418816 # OT - 1596 360 27 0.417 -1.61035741629 -12.7717461164 -0.257397418816 # HT - 1597 360 27 0.417 -3.12425807082 -12.7717461164 -0.257397418816 # HT - 1598 361 28 -0.834 -4.83051290592 -13.357628393 2.20580774355 # OT - 1599 361 27 0.417 -4.07356257866 -12.7717461164 2.20580774355 # HT - 1600 361 27 0.417 -5.58746323319 -12.7717461164 2.20580774355 # HT - 1601 362 28 -0.834 -2.36730774355 -13.357628393 4.66901290592 # OT - 1602 362 27 0.417 -1.61035741629 -12.7717461164 4.66901290592 # HT - 1603 362 27 0.417 -3.12425807082 -12.7717461164 4.66901290592 # HT - 1604 363 28 -0.834 -4.83051290592 -13.357628393 7.13221806829 # OT - 1605 363 27 0.417 -4.07356257866 -12.7717461164 7.13221806829 # HT - 1606 363 27 0.417 -5.58746323319 -12.7717461164 7.13221806829 # HT - 1607 364 28 -0.834 -2.36730774355 -10.8944232307 7.13221806829 # OT - 1608 364 27 0.417 -1.61035741629 -10.308540954 7.13221806829 # HT - 1609 364 27 0.417 -3.12425807082 -10.308540954 7.13221806829 # HT - 1610 365 28 -0.834 -2.36730774355 -13.357628393 9.59542323066 # OT - 1611 365 27 0.417 -1.61035741629 -12.7717461164 9.59542323066 # HT - 1612 365 27 0.417 -3.12425807082 -12.7717461164 9.59542323066 # HT - 1613 366 28 -0.834 -4.83051290592 -10.8944232307 9.59542323066 # OT - 1614 366 27 0.417 -4.07356257866 -10.308540954 9.59542323066 # HT - 1615 366 27 0.417 -5.58746323319 -10.308540954 9.59542323066 # HT - 1616 367 28 -0.834 -4.83051290592 -8.43121806829 -12.5734232307 # OT - 1617 367 27 0.417 -4.07356257866 -7.84533579167 -12.5734232307 # HT - 1618 367 27 0.417 -5.58746323319 -7.84533579167 -12.5734232307 # HT - 1619 368 28 -0.834 -2.36730774355 -5.96801290592 -12.5734232307 # OT - 1620 368 27 0.417 -1.61035741629 -5.3821306293 -12.5734232307 # HT - 1621 368 27 0.417 -3.12425807082 -5.3821306293 -12.5734232307 # HT - 1622 369 28 -0.834 -2.36730774355 -8.43121806829 -10.1102180683 # OT - 1623 369 27 0.417 -1.61035741629 -7.84533579167 -10.1102180683 # HT - 1624 369 27 0.417 -3.12425807082 -7.84533579167 -10.1102180683 # HT - 1625 370 28 -0.834 -4.83051290592 -5.96801290592 -10.1102180683 # OT - 1626 370 27 0.417 -4.07356257866 -5.3821306293 -10.1102180683 # HT - 1627 370 27 0.417 -5.58746323319 -5.3821306293 -10.1102180683 # HT - 1628 371 28 -0.834 -4.83051290592 -5.96801290592 9.59542323066 # OT - 1629 371 27 0.417 -4.07356257866 -5.3821306293 9.59542323066 # HT - 1630 371 27 0.417 -5.58746323319 -5.3821306293 9.59542323066 # HT - 1631 372 28 -0.834 -4.83051290592 -3.50480774355 -12.5734232307 # OT - 1632 372 27 0.417 -4.07356257866 -2.91892546693 -12.5734232307 # HT - 1633 372 27 0.417 -5.58746323319 -2.91892546693 -12.5734232307 # HT - 1634 373 28 -0.834 -2.36730774355 -1.04160258118 -12.5734232307 # OT - 1635 373 27 0.417 -1.61035741629 -0.455720304566 -12.5734232307 # HT - 1636 373 27 0.417 -3.12425807082 -0.455720304566 -12.5734232307 # HT - 1637 374 28 -0.834 -2.36730774355 -3.50480774355 -10.1102180683 # OT - 1638 374 27 0.417 -1.61035741629 -2.91892546693 -10.1102180683 # HT - 1639 374 27 0.417 -3.12425807082 -2.91892546693 -10.1102180683 # HT - 1640 375 28 -0.834 -4.83051290592 -1.04160258118 -10.1102180683 # OT - 1641 375 27 0.417 -4.07356257866 -0.455720304566 -10.1102180683 # HT - 1642 375 27 0.417 -5.58746323319 -0.455720304566 -10.1102180683 # HT - 1643 376 28 -0.834 -4.83051290592 1.42160258118 -12.5734232307 # OT - 1644 376 27 0.417 -4.07356257866 2.0074848578 -12.5734232307 # HT - 1645 376 27 0.417 -5.58746323319 2.0074848578 -12.5734232307 # HT - 1646 377 28 -0.834 -2.36730774355 3.88480774355 -12.5734232307 # OT - 1647 377 27 0.417 -1.61035741629 4.47069002017 -12.5734232307 # HT - 1648 377 27 0.417 -3.12425807082 4.47069002017 -12.5734232307 # HT - 1649 378 28 -0.834 -4.83051290592 6.34801290592 -12.5734232307 # OT - 1650 378 27 0.417 -4.07356257866 6.93389518254 -12.5734232307 # HT - 1651 378 27 0.417 -5.58746323319 6.93389518254 -12.5734232307 # HT - 1652 379 28 -0.834 -2.36730774355 8.81121806829 -12.5734232307 # OT - 1653 379 27 0.417 -1.61035741629 9.39710034491 -12.5734232307 # HT - 1654 379 27 0.417 -3.12425807082 9.39710034491 -12.5734232307 # HT - 1655 380 28 -0.834 -2.36730774355 6.34801290592 -10.1102180683 # OT - 1656 380 27 0.417 -1.61035741629 6.93389518254 -10.1102180683 # HT - 1657 380 27 0.417 -3.12425807082 6.93389518254 -10.1102180683 # HT - 1658 381 28 -0.834 -4.83051290592 8.81121806829 -10.1102180683 # OT - 1659 381 27 0.417 -4.07356257866 9.39710034491 -10.1102180683 # HT - 1660 381 27 0.417 -5.58746323319 9.39710034491 -10.1102180683 # HT - 1661 382 28 -0.834 -2.36730774355 8.81121806829 7.13221806829 # OT - 1662 382 27 0.417 -1.61035741629 9.39710034491 7.13221806829 # HT - 1663 382 27 0.417 -3.12425807082 9.39710034491 7.13221806829 # HT - 1664 383 28 -0.834 -2.36730774355 6.34801290592 9.59542323066 # OT - 1665 383 27 0.417 -1.61035741629 6.93389518254 9.59542323066 # HT - 1666 383 27 0.417 -3.12425807082 6.93389518254 9.59542323066 # HT - 1667 384 28 -0.834 -4.83051290592 8.81121806829 9.59542323066 # OT - 1668 384 27 0.417 -4.07356257866 9.39710034491 9.59542323066 # HT - 1669 384 27 0.417 -5.58746323319 9.39710034491 9.59542323066 # HT - 1670 385 28 -0.834 -4.83051290592 11.2744232307 -12.5734232307 # OT - 1671 385 27 0.417 -4.07356257866 11.8603055073 -12.5734232307 # HT - 1672 385 27 0.417 -5.58746323319 11.8603055073 -12.5734232307 # HT - 1673 386 28 -0.834 -2.36730774355 13.737628393 -12.5734232307 # OT - 1674 386 27 0.417 -1.61035741629 14.3235106696 -12.5734232307 # HT - 1675 386 27 0.417 -3.12425807082 14.3235106696 -12.5734232307 # HT - 1676 387 28 -0.834 -2.36730774355 11.2744232307 -10.1102180683 # OT - 1677 387 27 0.417 -1.61035741629 11.8603055073 -10.1102180683 # HT - 1678 387 27 0.417 -3.12425807082 11.8603055073 -10.1102180683 # HT - 1679 388 28 -0.834 -4.83051290592 13.737628393 -10.1102180683 # OT - 1680 388 27 0.417 -4.07356257866 14.3235106696 -10.1102180683 # HT - 1681 388 27 0.417 -5.58746323319 14.3235106696 -10.1102180683 # HT - 1682 389 28 -0.834 -2.36730774355 13.737628393 -7.64701290592 # OT - 1683 389 27 0.417 -1.61035741629 14.3235106696 -7.64701290592 # HT - 1684 389 27 0.417 -3.12425807082 14.3235106696 -7.64701290592 # HT - 1685 390 28 -0.834 -2.36730774355 13.737628393 -2.72060258118 # OT - 1686 390 27 0.417 -1.61035741629 14.3235106696 -2.72060258118 # HT - 1687 390 27 0.417 -3.12425807082 14.3235106696 -2.72060258118 # HT - 1688 391 28 -0.834 -2.36730774355 11.2744232307 -0.257397418816 # OT - 1689 391 27 0.417 -1.61035741629 11.8603055073 -0.257397418816 # HT - 1690 391 27 0.417 -3.12425807082 11.8603055073 -0.257397418816 # HT - 1691 392 28 -0.834 -4.83051290592 13.737628393 -0.257397418816 # OT - 1692 392 27 0.417 -4.07356257866 14.3235106696 -0.257397418816 # HT - 1693 392 27 0.417 -5.58746323319 14.3235106696 -0.257397418816 # HT - 1694 393 28 -0.834 -4.83051290592 11.2744232307 2.20580774355 # OT - 1695 393 27 0.417 -4.07356257866 11.8603055073 2.20580774355 # HT - 1696 393 27 0.417 -5.58746323319 11.8603055073 2.20580774355 # HT - 1697 394 28 -0.834 -2.36730774355 13.737628393 2.20580774355 # OT - 1698 394 27 0.417 -1.61035741629 14.3235106696 2.20580774355 # HT - 1699 394 27 0.417 -3.12425807082 14.3235106696 2.20580774355 # HT - 1700 395 28 -0.834 -2.36730774355 11.2744232307 4.66901290592 # OT - 1701 395 27 0.417 -1.61035741629 11.8603055073 4.66901290592 # HT - 1702 395 27 0.417 -3.12425807082 11.8603055073 4.66901290592 # HT - 1703 396 28 -0.834 -4.83051290592 13.737628393 4.66901290592 # OT - 1704 396 27 0.417 -4.07356257866 14.3235106696 4.66901290592 # HT - 1705 396 27 0.417 -5.58746323319 14.3235106696 4.66901290592 # HT - 1706 397 28 -0.834 -4.83051290592 11.2744232307 7.13221806829 # OT - 1707 397 27 0.417 -4.07356257866 11.8603055073 7.13221806829 # HT - 1708 397 27 0.417 -5.58746323319 11.8603055073 7.13221806829 # HT - 1709 398 28 -0.834 -2.36730774355 13.737628393 7.13221806829 # OT - 1710 398 27 0.417 -1.61035741629 14.3235106696 7.13221806829 # HT - 1711 398 27 0.417 -3.12425807082 14.3235106696 7.13221806829 # HT - 1712 399 28 -0.834 -2.36730774355 11.2744232307 9.59542323066 # OT - 1713 399 27 0.417 -1.61035741629 11.8603055073 9.59542323066 # HT - 1714 399 27 0.417 -3.12425807082 11.8603055073 9.59542323066 # HT - 1715 400 28 -0.834 -4.83051290592 13.737628393 9.59542323066 # OT - 1716 400 27 0.417 -4.07356257866 14.3235106696 9.59542323066 # HT - 1717 400 27 0.417 -5.58746323319 14.3235106696 9.59542323066 # HT - 1718 401 28 -0.834 0.0958974188157 -13.357628393 -12.5734232307 # OT - 1719 401 27 0.417 0.852847746079 -12.7717461164 -12.5734232307 # HT - 1720 401 27 0.417 -0.661052908448 -12.7717461164 -12.5734232307 # HT - 1721 402 28 -0.834 2.55910258118 -10.8944232307 -12.5734232307 # OT - 1722 402 27 0.417 3.31605290845 -10.308540954 -12.5734232307 # HT - 1723 402 27 0.417 1.80215225392 -10.308540954 -12.5734232307 # HT - 1724 403 28 -0.834 2.55910258118 -13.357628393 -10.1102180683 # OT - 1725 403 27 0.417 3.31605290845 -12.7717461164 -10.1102180683 # HT - 1726 403 27 0.417 1.80215225392 -12.7717461164 -10.1102180683 # HT - 1727 404 28 -0.834 0.0958974188157 -10.8944232307 -10.1102180683 # OT - 1728 404 27 0.417 0.852847746079 -10.308540954 -10.1102180683 # HT - 1729 404 27 0.417 -0.661052908448 -10.308540954 -10.1102180683 # HT - 1730 405 28 -0.834 0.0958974188157 -13.357628393 -7.64701290592 # OT - 1731 405 27 0.417 0.852847746079 -12.7717461164 -7.64701290592 # HT - 1732 405 27 0.417 -0.661052908448 -12.7717461164 -7.64701290592 # HT - 1733 406 28 -0.834 2.55910258118 -10.8944232307 -7.64701290592 # OT - 1734 406 27 0.417 3.31605290845 -10.308540954 -7.64701290592 # HT - 1735 406 27 0.417 1.80215225392 -10.308540954 -7.64701290592 # HT - 1736 407 28 -0.834 2.55910258118 -13.357628393 -5.18380774355 # OT - 1737 407 27 0.417 3.31605290845 -12.7717461164 -5.18380774355 # HT - 1738 407 27 0.417 1.80215225392 -12.7717461164 -5.18380774355 # HT - 1739 408 28 -0.834 0.0958974188157 -10.8944232307 -5.18380774355 # OT - 1740 408 27 0.417 0.852847746079 -10.308540954 -5.18380774355 # HT - 1741 408 27 0.417 -0.661052908448 -10.308540954 -5.18380774355 # HT - 1742 409 28 -0.834 0.0958974188157 -13.357628393 -2.72060258118 # OT - 1743 409 27 0.417 0.852847746079 -12.7717461164 -2.72060258118 # HT - 1744 409 27 0.417 -0.661052908448 -12.7717461164 -2.72060258118 # HT - 1745 410 28 -0.834 2.55910258118 -10.8944232307 -2.72060258118 # OT - 1746 410 27 0.417 3.31605290845 -10.308540954 -2.72060258118 # HT - 1747 410 27 0.417 1.80215225392 -10.308540954 -2.72060258118 # HT - 1748 411 28 -0.834 2.55910258118 -13.357628393 -0.257397418816 # OT - 1749 411 27 0.417 3.31605290845 -12.7717461164 -0.257397418816 # HT - 1750 411 27 0.417 1.80215225392 -12.7717461164 -0.257397418816 # HT - 1751 412 28 -0.834 0.0958974188157 -13.357628393 2.20580774355 # OT - 1752 412 27 0.417 0.852847746079 -12.7717461164 2.20580774355 # HT - 1753 412 27 0.417 -0.661052908448 -12.7717461164 2.20580774355 # HT - 1754 413 28 -0.834 2.55910258118 -10.8944232307 2.20580774355 # OT - 1755 413 27 0.417 3.31605290845 -10.308540954 2.20580774355 # HT - 1756 413 27 0.417 1.80215225392 -10.308540954 2.20580774355 # HT - 1757 414 28 -0.834 2.55910258118 -13.357628393 4.66901290592 # OT - 1758 414 27 0.417 3.31605290845 -12.7717461164 4.66901290592 # HT - 1759 414 27 0.417 1.80215225392 -12.7717461164 4.66901290592 # HT - 1760 415 28 -0.834 0.0958974188157 -10.8944232307 4.66901290592 # OT - 1761 415 27 0.417 0.852847746079 -10.308540954 4.66901290592 # HT - 1762 415 27 0.417 -0.661052908448 -10.308540954 4.66901290592 # HT - 1763 416 28 -0.834 0.0958974188157 -13.357628393 7.13221806829 # OT - 1764 416 27 0.417 0.852847746079 -12.7717461164 7.13221806829 # HT - 1765 416 27 0.417 -0.661052908448 -12.7717461164 7.13221806829 # HT - 1766 417 28 -0.834 2.55910258118 -10.8944232307 7.13221806829 # OT - 1767 417 27 0.417 3.31605290845 -10.308540954 7.13221806829 # HT - 1768 417 27 0.417 1.80215225392 -10.308540954 7.13221806829 # HT - 1769 418 28 -0.834 2.55910258118 -13.357628393 9.59542323066 # OT - 1770 418 27 0.417 3.31605290845 -12.7717461164 9.59542323066 # HT - 1771 418 27 0.417 1.80215225392 -12.7717461164 9.59542323066 # HT - 1772 419 28 -0.834 0.0958974188157 -10.8944232307 9.59542323066 # OT - 1773 419 27 0.417 0.852847746079 -10.308540954 9.59542323066 # HT - 1774 419 27 0.417 -0.661052908448 -10.308540954 9.59542323066 # HT - 1775 420 28 -0.834 0.0958974188157 -8.43121806829 -12.5734232307 # OT - 1776 420 27 0.417 0.852847746079 -7.84533579167 -12.5734232307 # HT - 1777 420 27 0.417 -0.661052908448 -7.84533579167 -12.5734232307 # HT - 1778 421 28 -0.834 2.55910258118 -8.43121806829 -10.1102180683 # OT - 1779 421 27 0.417 3.31605290845 -7.84533579167 -10.1102180683 # HT - 1780 421 27 0.417 1.80215225392 -7.84533579167 -10.1102180683 # HT - 1781 422 28 -0.834 2.55910258118 -8.43121806829 -5.18380774355 # OT - 1782 422 27 0.417 3.31605290845 -7.84533579167 -5.18380774355 # HT - 1783 422 27 0.417 1.80215225392 -7.84533579167 -5.18380774355 # HT - 1784 423 28 -0.834 0.0958974188157 -3.50480774355 -12.5734232307 # OT - 1785 423 27 0.417 0.852847746079 -2.91892546693 -12.5734232307 # HT - 1786 423 27 0.417 -0.661052908448 -2.91892546693 -12.5734232307 # HT - 1787 424 28 -0.834 2.55910258118 -1.04160258118 -12.5734232307 # OT - 1788 424 27 0.417 3.31605290845 -0.455720304566 -12.5734232307 # HT - 1789 424 27 0.417 1.80215225392 -0.455720304566 -12.5734232307 # HT - 1790 425 28 -0.834 0.0958974188157 1.42160258118 -12.5734232307 # OT - 1791 425 27 0.417 0.852847746079 2.0074848578 -12.5734232307 # HT - 1792 425 27 0.417 -0.661052908448 2.0074848578 -12.5734232307 # HT - 1793 426 28 -0.834 2.55910258118 3.88480774355 -12.5734232307 # OT - 1794 426 27 0.417 3.31605290845 4.47069002017 -12.5734232307 # HT - 1795 426 27 0.417 1.80215225392 4.47069002017 -12.5734232307 # HT - 1796 427 28 -0.834 0.0958974188157 3.88480774355 -10.1102180683 # OT - 1797 427 27 0.417 0.852847746079 4.47069002017 -10.1102180683 # HT - 1798 427 27 0.417 -0.661052908448 4.47069002017 -10.1102180683 # HT - 1799 428 28 -0.834 0.0958974188157 3.88480774355 9.59542323066 # OT - 1800 428 27 0.417 0.852847746079 4.47069002017 9.59542323066 # HT - 1801 428 27 0.417 -0.661052908448 4.47069002017 9.59542323066 # HT - 1802 429 28 -0.834 0.0958974188157 6.34801290592 -12.5734232307 # OT - 1803 429 27 0.417 0.852847746079 6.93389518254 -12.5734232307 # HT - 1804 429 27 0.417 -0.661052908448 6.93389518254 -12.5734232307 # HT - 1805 430 28 -0.834 2.55910258118 8.81121806829 -12.5734232307 # OT - 1806 430 27 0.417 3.31605290845 9.39710034491 -12.5734232307 # HT - 1807 430 27 0.417 1.80215225392 9.39710034491 -12.5734232307 # HT - 1808 431 28 -0.834 2.55910258118 6.34801290592 -10.1102180683 # OT - 1809 431 27 0.417 3.31605290845 6.93389518254 -10.1102180683 # HT - 1810 431 27 0.417 1.80215225392 6.93389518254 -10.1102180683 # HT - 1811 432 28 -0.834 0.0958974188157 8.81121806829 -10.1102180683 # OT - 1812 432 27 0.417 0.852847746079 9.39710034491 -10.1102180683 # HT - 1813 432 27 0.417 -0.661052908448 9.39710034491 -10.1102180683 # HT - 1814 433 28 -0.834 0.0958974188157 8.81121806829 4.66901290592 # OT - 1815 433 27 0.417 0.852847746079 9.39710034491 4.66901290592 # HT - 1816 433 27 0.417 -0.661052908448 9.39710034491 4.66901290592 # HT - 1817 434 28 -0.834 2.55910258118 8.81121806829 7.13221806829 # OT - 1818 434 27 0.417 3.31605290845 9.39710034491 7.13221806829 # HT - 1819 434 27 0.417 1.80215225392 9.39710034491 7.13221806829 # HT - 1820 435 28 -0.834 0.0958974188157 8.81121806829 9.59542323066 # OT - 1821 435 27 0.417 0.852847746079 9.39710034491 9.59542323066 # HT - 1822 435 27 0.417 -0.661052908448 9.39710034491 9.59542323066 # HT - 1823 436 28 -0.834 0.0958974188157 11.2744232307 -12.5734232307 # OT - 1824 436 27 0.417 0.852847746079 11.8603055073 -12.5734232307 # HT - 1825 436 27 0.417 -0.661052908448 11.8603055073 -12.5734232307 # HT - 1826 437 28 -0.834 2.55910258118 13.737628393 -12.5734232307 # OT - 1827 437 27 0.417 3.31605290845 14.3235106696 -12.5734232307 # HT - 1828 437 27 0.417 1.80215225392 14.3235106696 -12.5734232307 # HT - 1829 438 28 -0.834 2.55910258118 11.2744232307 -10.1102180683 # OT - 1830 438 27 0.417 3.31605290845 11.8603055073 -10.1102180683 # HT - 1831 438 27 0.417 1.80215225392 11.8603055073 -10.1102180683 # HT - 1832 439 28 -0.834 0.0958974188157 13.737628393 -10.1102180683 # OT - 1833 439 27 0.417 0.852847746079 14.3235106696 -10.1102180683 # HT - 1834 439 27 0.417 -0.661052908448 14.3235106696 -10.1102180683 # HT - 1835 440 28 -0.834 0.0958974188157 11.2744232307 -7.64701290592 # OT - 1836 440 27 0.417 0.852847746079 11.8603055073 -7.64701290592 # HT - 1837 440 27 0.417 -0.661052908448 11.8603055073 -7.64701290592 # HT - 1838 441 28 -0.834 2.55910258118 13.737628393 -7.64701290592 # OT - 1839 441 27 0.417 3.31605290845 14.3235106696 -7.64701290592 # HT - 1840 441 27 0.417 1.80215225392 14.3235106696 -7.64701290592 # HT - 1841 442 28 -0.834 2.55910258118 11.2744232307 -5.18380774355 # OT - 1842 442 27 0.417 3.31605290845 11.8603055073 -5.18380774355 # HT - 1843 442 27 0.417 1.80215225392 11.8603055073 -5.18380774355 # HT - 1844 443 28 -0.834 0.0958974188157 13.737628393 -5.18380774355 # OT - 1845 443 27 0.417 0.852847746079 14.3235106696 -5.18380774355 # HT - 1846 443 27 0.417 -0.661052908448 14.3235106696 -5.18380774355 # HT - 1847 444 28 -0.834 2.55910258118 13.737628393 -2.72060258118 # OT - 1848 444 27 0.417 3.31605290845 14.3235106696 -2.72060258118 # HT - 1849 444 27 0.417 1.80215225392 14.3235106696 -2.72060258118 # HT - 1850 445 28 -0.834 0.0958974188157 13.737628393 4.66901290592 # OT - 1851 445 27 0.417 0.852847746079 14.3235106696 4.66901290592 # HT - 1852 445 27 0.417 -0.661052908448 14.3235106696 4.66901290592 # HT - 1853 446 28 -0.834 0.0958974188157 11.2744232307 7.13221806829 # OT - 1854 446 27 0.417 0.852847746079 11.8603055073 7.13221806829 # HT - 1855 446 27 0.417 -0.661052908448 11.8603055073 7.13221806829 # HT - 1856 447 28 -0.834 2.55910258118 13.737628393 7.13221806829 # OT - 1857 447 27 0.417 3.31605290845 14.3235106696 7.13221806829 # HT - 1858 447 27 0.417 1.80215225392 14.3235106696 7.13221806829 # HT - 1859 448 28 -0.834 2.55910258118 11.2744232307 9.59542323066 # OT - 1860 448 27 0.417 3.31605290845 11.8603055073 9.59542323066 # HT - 1861 448 27 0.417 1.80215225392 11.8603055073 9.59542323066 # HT - 1862 449 28 -0.834 0.0958974188157 13.737628393 9.59542323066 # OT - 1863 449 27 0.417 0.852847746079 14.3235106696 9.59542323066 # HT - 1864 449 27 0.417 -0.661052908448 14.3235106696 9.59542323066 # HT - 1865 450 28 -0.834 5.02230774355 -13.357628393 -12.5734232307 # OT - 1866 450 27 0.417 5.77925807082 -12.7717461164 -12.5734232307 # HT - 1867 450 27 0.417 4.26535741629 -12.7717461164 -12.5734232307 # HT - 1868 451 28 -0.834 7.48551290592 -10.8944232307 -12.5734232307 # OT - 1869 451 27 0.417 8.24246323319 -10.308540954 -12.5734232307 # HT - 1870 451 27 0.417 6.72856257866 -10.308540954 -12.5734232307 # HT - 1871 452 28 -0.834 7.48551290592 -13.357628393 -10.1102180683 # OT - 1872 452 27 0.417 8.24246323319 -12.7717461164 -10.1102180683 # HT - 1873 452 27 0.417 6.72856257866 -12.7717461164 -10.1102180683 # HT - 1874 453 28 -0.834 5.02230774355 -10.8944232307 -10.1102180683 # OT - 1875 453 27 0.417 5.77925807082 -10.308540954 -10.1102180683 # HT - 1876 453 27 0.417 4.26535741629 -10.308540954 -10.1102180683 # HT - 1877 454 28 -0.834 5.02230774355 -13.357628393 -7.64701290592 # OT - 1878 454 27 0.417 5.77925807082 -12.7717461164 -7.64701290592 # HT - 1879 454 27 0.417 4.26535741629 -12.7717461164 -7.64701290592 # HT - 1880 455 28 -0.834 7.48551290592 -10.8944232307 -7.64701290592 # OT - 1881 455 27 0.417 8.24246323319 -10.308540954 -7.64701290592 # HT - 1882 455 27 0.417 6.72856257866 -10.308540954 -7.64701290592 # HT - 1883 456 28 -0.834 7.48551290592 -13.357628393 -5.18380774355 # OT - 1884 456 27 0.417 8.24246323319 -12.7717461164 -5.18380774355 # HT - 1885 456 27 0.417 6.72856257866 -12.7717461164 -5.18380774355 # HT - 1886 457 28 -0.834 5.02230774355 -10.8944232307 -5.18380774355 # OT - 1887 457 27 0.417 5.77925807082 -10.308540954 -5.18380774355 # HT - 1888 457 27 0.417 4.26535741629 -10.308540954 -5.18380774355 # HT - 1889 458 28 -0.834 5.02230774355 -13.357628393 -2.72060258118 # OT - 1890 458 27 0.417 5.77925807082 -12.7717461164 -2.72060258118 # HT - 1891 458 27 0.417 4.26535741629 -12.7717461164 -2.72060258118 # HT - 1892 459 28 -0.834 7.48551290592 -10.8944232307 -2.72060258118 # OT - 1893 459 27 0.417 8.24246323319 -10.308540954 -2.72060258118 # HT - 1894 459 27 0.417 6.72856257866 -10.308540954 -2.72060258118 # HT - 1895 460 28 -0.834 7.48551290592 -13.357628393 -0.257397418816 # OT - 1896 460 27 0.417 8.24246323319 -12.7717461164 -0.257397418816 # HT - 1897 460 27 0.417 6.72856257866 -12.7717461164 -0.257397418816 # HT - 1898 461 28 -0.834 5.02230774355 -13.357628393 2.20580774355 # OT - 1899 461 27 0.417 5.77925807082 -12.7717461164 2.20580774355 # HT - 1900 461 27 0.417 4.26535741629 -12.7717461164 2.20580774355 # HT - 1901 462 28 -0.834 7.48551290592 -10.8944232307 2.20580774355 # OT - 1902 462 27 0.417 8.24246323319 -10.308540954 2.20580774355 # HT - 1903 462 27 0.417 6.72856257866 -10.308540954 2.20580774355 # HT - 1904 463 28 -0.834 7.48551290592 -13.357628393 4.66901290592 # OT - 1905 463 27 0.417 8.24246323319 -12.7717461164 4.66901290592 # HT - 1906 463 27 0.417 6.72856257866 -12.7717461164 4.66901290592 # HT - 1907 464 28 -0.834 5.02230774355 -10.8944232307 4.66901290592 # OT - 1908 464 27 0.417 5.77925807082 -10.308540954 4.66901290592 # HT - 1909 464 27 0.417 4.26535741629 -10.308540954 4.66901290592 # HT - 1910 465 28 -0.834 5.02230774355 -13.357628393 7.13221806829 # OT - 1911 465 27 0.417 5.77925807082 -12.7717461164 7.13221806829 # HT - 1912 465 27 0.417 4.26535741629 -12.7717461164 7.13221806829 # HT - 1913 466 28 -0.834 7.48551290592 -10.8944232307 7.13221806829 # OT - 1914 466 27 0.417 8.24246323319 -10.308540954 7.13221806829 # HT - 1915 466 27 0.417 6.72856257866 -10.308540954 7.13221806829 # HT - 1916 467 28 -0.834 7.48551290592 -13.357628393 9.59542323066 # OT - 1917 467 27 0.417 8.24246323319 -12.7717461164 9.59542323066 # HT - 1918 467 27 0.417 6.72856257866 -12.7717461164 9.59542323066 # HT - 1919 468 28 -0.834 5.02230774355 -10.8944232307 9.59542323066 # OT - 1920 468 27 0.417 5.77925807082 -10.308540954 9.59542323066 # HT - 1921 468 27 0.417 4.26535741629 -10.308540954 9.59542323066 # HT - 1922 469 28 -0.834 5.02230774355 -8.43121806829 -12.5734232307 # OT - 1923 469 27 0.417 5.77925807082 -7.84533579167 -12.5734232307 # HT - 1924 469 27 0.417 4.26535741629 -7.84533579167 -12.5734232307 # HT - 1925 470 28 -0.834 7.48551290592 -8.43121806829 -10.1102180683 # OT - 1926 470 27 0.417 8.24246323319 -7.84533579167 -10.1102180683 # HT - 1927 470 27 0.417 6.72856257866 -7.84533579167 -10.1102180683 # HT - 1928 471 28 -0.834 5.02230774355 -5.96801290592 -10.1102180683 # OT - 1929 471 27 0.417 5.77925807082 -5.3821306293 -10.1102180683 # HT - 1930 471 27 0.417 4.26535741629 -5.3821306293 -10.1102180683 # HT - 1931 472 28 -0.834 5.02230774355 -8.43121806829 -7.64701290592 # OT - 1932 472 27 0.417 5.77925807082 -7.84533579167 -7.64701290592 # HT - 1933 472 27 0.417 4.26535741629 -7.84533579167 -7.64701290592 # HT - 1934 473 28 -0.834 7.48551290592 -8.43121806829 9.59542323066 # OT - 1935 473 27 0.417 8.24246323319 -7.84533579167 9.59542323066 # HT - 1936 473 27 0.417 6.72856257866 -7.84533579167 9.59542323066 # HT - 1937 474 28 -0.834 5.02230774355 -1.04160258118 9.59542323066 # OT - 1938 474 27 0.417 5.77925807082 -0.455720304566 9.59542323066 # HT - 1939 474 27 0.417 4.26535741629 -0.455720304566 9.59542323066 # HT - 1940 475 28 -0.834 5.02230774355 1.42160258118 -12.5734232307 # OT - 1941 475 27 0.417 5.77925807082 2.0074848578 -12.5734232307 # HT - 1942 475 27 0.417 4.26535741629 2.0074848578 -12.5734232307 # HT - 1943 476 28 -0.834 7.48551290592 3.88480774355 -12.5734232307 # OT - 1944 476 27 0.417 8.24246323319 4.47069002017 -12.5734232307 # HT - 1945 476 27 0.417 6.72856257866 4.47069002017 -12.5734232307 # HT - 1946 477 28 -0.834 7.48551290592 1.42160258118 9.59542323066 # OT - 1947 477 27 0.417 8.24246323319 2.0074848578 9.59542323066 # HT - 1948 477 27 0.417 6.72856257866 2.0074848578 9.59542323066 # HT - 1949 478 28 -0.834 5.02230774355 6.34801290592 -12.5734232307 # OT - 1950 478 27 0.417 5.77925807082 6.93389518254 -12.5734232307 # HT - 1951 478 27 0.417 4.26535741629 6.93389518254 -12.5734232307 # HT - 1952 479 28 -0.834 7.48551290592 8.81121806829 -12.5734232307 # OT - 1953 479 27 0.417 8.24246323319 9.39710034491 -12.5734232307 # HT - 1954 479 27 0.417 6.72856257866 9.39710034491 -12.5734232307 # HT - 1955 480 28 -0.834 7.48551290592 6.34801290592 -10.1102180683 # OT - 1956 480 27 0.417 8.24246323319 6.93389518254 -10.1102180683 # HT - 1957 480 27 0.417 6.72856257866 6.93389518254 -10.1102180683 # HT - 1958 481 28 -0.834 5.02230774355 8.81121806829 -10.1102180683 # OT - 1959 481 27 0.417 5.77925807082 9.39710034491 -10.1102180683 # HT - 1960 481 27 0.417 4.26535741629 9.39710034491 -10.1102180683 # HT - 1961 482 28 -0.834 7.48551290592 8.81121806829 -7.64701290592 # OT - 1962 482 27 0.417 8.24246323319 9.39710034491 -7.64701290592 # HT - 1963 482 27 0.417 6.72856257866 9.39710034491 -7.64701290592 # HT - 1964 483 28 -0.834 7.48551290592 6.34801290592 9.59542323066 # OT - 1965 483 27 0.417 8.24246323319 6.93389518254 9.59542323066 # HT - 1966 483 27 0.417 6.72856257866 6.93389518254 9.59542323066 # HT - 1967 484 28 -0.834 5.02230774355 8.81121806829 9.59542323066 # OT - 1968 484 27 0.417 5.77925807082 9.39710034491 9.59542323066 # HT - 1969 484 27 0.417 4.26535741629 9.39710034491 9.59542323066 # HT - 1970 485 28 -0.834 5.02230774355 11.2744232307 -12.5734232307 # OT - 1971 485 27 0.417 5.77925807082 11.8603055073 -12.5734232307 # HT - 1972 485 27 0.417 4.26535741629 11.8603055073 -12.5734232307 # HT - 1973 486 28 -0.834 7.48551290592 13.737628393 -12.5734232307 # OT - 1974 486 27 0.417 8.24246323319 14.3235106696 -12.5734232307 # HT - 1975 486 27 0.417 6.72856257866 14.3235106696 -12.5734232307 # HT - 1976 487 28 -0.834 7.48551290592 11.2744232307 -10.1102180683 # OT - 1977 487 27 0.417 8.24246323319 11.8603055073 -10.1102180683 # HT - 1978 487 27 0.417 6.72856257866 11.8603055073 -10.1102180683 # HT - 1979 488 28 -0.834 5.02230774355 13.737628393 -10.1102180683 # OT - 1980 488 27 0.417 5.77925807082 14.3235106696 -10.1102180683 # HT - 1981 488 27 0.417 4.26535741629 14.3235106696 -10.1102180683 # HT - 1982 489 28 -0.834 5.02230774355 11.2744232307 -7.64701290592 # OT - 1983 489 27 0.417 5.77925807082 11.8603055073 -7.64701290592 # HT - 1984 489 27 0.417 4.26535741629 11.8603055073 -7.64701290592 # HT - 1985 490 28 -0.834 7.48551290592 13.737628393 -7.64701290592 # OT - 1986 490 27 0.417 8.24246323319 14.3235106696 -7.64701290592 # HT - 1987 490 27 0.417 6.72856257866 14.3235106696 -7.64701290592 # HT - 1988 491 28 -0.834 7.48551290592 11.2744232307 -5.18380774355 # OT - 1989 491 27 0.417 8.24246323319 11.8603055073 -5.18380774355 # HT - 1990 491 27 0.417 6.72856257866 11.8603055073 -5.18380774355 # HT - 1991 492 28 -0.834 5.02230774355 13.737628393 -5.18380774355 # OT - 1992 492 27 0.417 5.77925807082 14.3235106696 -5.18380774355 # HT - 1993 492 27 0.417 4.26535741629 14.3235106696 -5.18380774355 # HT - 1994 493 28 -0.834 5.02230774355 11.2744232307 -2.72060258118 # OT - 1995 493 27 0.417 5.77925807082 11.8603055073 -2.72060258118 # HT - 1996 493 27 0.417 4.26535741629 11.8603055073 -2.72060258118 # HT - 1997 494 28 -0.834 7.48551290592 13.737628393 -2.72060258118 # OT - 1998 494 27 0.417 8.24246323319 14.3235106696 -2.72060258118 # HT - 1999 494 27 0.417 6.72856257866 14.3235106696 -2.72060258118 # HT - 2000 495 28 -0.834 7.48551290592 13.737628393 2.20580774355 # OT - 2001 495 27 0.417 8.24246323319 14.3235106696 2.20580774355 # HT - 2002 495 27 0.417 6.72856257866 14.3235106696 2.20580774355 # HT - 2003 496 28 -0.834 5.02230774355 13.737628393 4.66901290592 # OT - 2004 496 27 0.417 5.77925807082 14.3235106696 4.66901290592 # HT - 2005 496 27 0.417 4.26535741629 14.3235106696 4.66901290592 # HT - 2006 497 30 1 7.48551290592 13.737628393 7.13221806829 # SOD - 2007 498 28 -0.834 7.48551290592 11.2744232307 9.59542323066 # OT - 2008 498 27 0.417 8.24246323319 11.8603055073 9.59542323066 # HT - 2009 498 27 0.417 6.72856257866 11.8603055073 9.59542323066 # HT - 2010 499 28 -0.834 5.02230774355 13.737628393 9.59542323066 # OT - 2011 499 27 0.417 5.77925807082 14.3235106696 9.59542323066 # HT - 2012 499 27 0.417 4.26535741629 14.3235106696 9.59542323066 # HT - 2013 500 28 -0.834 9.94871806829 -13.357628393 -12.5734232307 # OT - 2014 500 27 0.417 10.7056683956 -12.7717461164 -12.5734232307 # HT - 2015 500 27 0.417 9.19176774103 -12.7717461164 -12.5734232307 # HT - 2016 501 28 -0.834 12.4119232307 -10.8944232307 -12.5734232307 # OT - 2017 501 27 0.417 13.1688735579 -10.308540954 -12.5734232307 # HT - 2018 501 27 0.417 11.6549729034 -10.308540954 -12.5734232307 # HT - 2019 502 28 -0.834 12.4119232307 -13.357628393 -10.1102180683 # OT - 2020 502 27 0.417 13.1688735579 -12.7717461164 -10.1102180683 # HT - 2021 502 27 0.417 11.6549729034 -12.7717461164 -10.1102180683 # HT - 2022 503 28 -0.834 9.94871806829 -10.8944232307 -10.1102180683 # OT - 2023 503 27 0.417 10.7056683956 -10.308540954 -10.1102180683 # HT - 2024 503 27 0.417 9.19176774103 -10.308540954 -10.1102180683 # HT - 2025 504 28 -0.834 9.94871806829 -13.357628393 -7.64701290592 # OT - 2026 504 27 0.417 10.7056683956 -12.7717461164 -7.64701290592 # HT - 2027 504 27 0.417 9.19176774103 -12.7717461164 -7.64701290592 # HT - 2028 505 28 -0.834 12.4119232307 -10.8944232307 -7.64701290592 # OT - 2029 505 27 0.417 13.1688735579 -10.308540954 -7.64701290592 # HT - 2030 505 27 0.417 11.6549729034 -10.308540954 -7.64701290592 # HT - 2031 506 28 -0.834 12.4119232307 -13.357628393 -5.18380774355 # OT - 2032 506 27 0.417 13.1688735579 -12.7717461164 -5.18380774355 # HT - 2033 506 27 0.417 11.6549729034 -12.7717461164 -5.18380774355 # HT - 2034 507 28 -0.834 9.94871806829 -10.8944232307 -5.18380774355 # OT - 2035 507 27 0.417 10.7056683956 -10.308540954 -5.18380774355 # HT - 2036 507 27 0.417 9.19176774103 -10.308540954 -5.18380774355 # HT - 2037 508 28 -0.834 9.94871806829 -13.357628393 -2.72060258118 # OT - 2038 508 27 0.417 10.7056683956 -12.7717461164 -2.72060258118 # HT - 2039 508 27 0.417 9.19176774103 -12.7717461164 -2.72060258118 # HT - 2040 509 28 -0.834 12.4119232307 -10.8944232307 -2.72060258118 # OT - 2041 509 27 0.417 13.1688735579 -10.308540954 -2.72060258118 # HT - 2042 509 27 0.417 11.6549729034 -10.308540954 -2.72060258118 # HT - 2043 510 28 -0.834 12.4119232307 -13.357628393 -0.257397418816 # OT - 2044 510 27 0.417 13.1688735579 -12.7717461164 -0.257397418816 # HT - 2045 510 27 0.417 11.6549729034 -12.7717461164 -0.257397418816 # HT - 2046 511 28 -0.834 9.94871806829 -10.8944232307 -0.257397418816 # OT - 2047 511 27 0.417 10.7056683956 -10.308540954 -0.257397418816 # HT - 2048 511 27 0.417 9.19176774103 -10.308540954 -0.257397418816 # HT - 2049 512 28 -0.834 9.94871806829 -13.357628393 2.20580774355 # OT - 2050 512 27 0.417 10.7056683956 -12.7717461164 2.20580774355 # HT - 2051 512 27 0.417 9.19176774103 -12.7717461164 2.20580774355 # HT - 2052 513 28 -0.834 12.4119232307 -10.8944232307 2.20580774355 # OT - 2053 513 27 0.417 13.1688735579 -10.308540954 2.20580774355 # HT - 2054 513 27 0.417 11.6549729034 -10.308540954 2.20580774355 # HT - 2055 514 28 -0.834 12.4119232307 -13.357628393 4.66901290592 # OT - 2056 514 27 0.417 13.1688735579 -12.7717461164 4.66901290592 # HT - 2057 514 27 0.417 11.6549729034 -12.7717461164 4.66901290592 # HT - 2058 515 28 -0.834 9.94871806829 -10.8944232307 4.66901290592 # OT - 2059 515 27 0.417 10.7056683956 -10.308540954 4.66901290592 # HT - 2060 515 27 0.417 9.19176774103 -10.308540954 4.66901290592 # HT - 2061 516 28 -0.834 9.94871806829 -13.357628393 7.13221806829 # OT - 2062 516 27 0.417 10.7056683956 -12.7717461164 7.13221806829 # HT - 2063 516 27 0.417 9.19176774103 -12.7717461164 7.13221806829 # HT - 2064 517 28 -0.834 12.4119232307 -10.8944232307 7.13221806829 # OT - 2065 517 27 0.417 13.1688735579 -10.308540954 7.13221806829 # HT - 2066 517 27 0.417 11.6549729034 -10.308540954 7.13221806829 # HT - 2067 518 28 -0.834 12.4119232307 -13.357628393 9.59542323066 # OT - 2068 518 27 0.417 13.1688735579 -12.7717461164 9.59542323066 # HT - 2069 518 27 0.417 11.6549729034 -12.7717461164 9.59542323066 # HT - 2070 519 28 -0.834 9.94871806829 -10.8944232307 9.59542323066 # OT - 2071 519 27 0.417 10.7056683956 -10.308540954 9.59542323066 # HT - 2072 519 27 0.417 9.19176774103 -10.308540954 9.59542323066 # HT - 2073 520 28 -0.834 9.94871806829 -8.43121806829 -12.5734232307 # OT - 2074 520 27 0.417 10.7056683956 -7.84533579167 -12.5734232307 # HT - 2075 520 27 0.417 9.19176774103 -7.84533579167 -12.5734232307 # HT - 2076 521 28 -0.834 12.4119232307 -5.96801290592 -12.5734232307 # OT - 2077 521 27 0.417 13.1688735579 -5.3821306293 -12.5734232307 # HT - 2078 521 27 0.417 11.6549729034 -5.3821306293 -12.5734232307 # HT - 2079 522 28 -0.834 12.4119232307 -8.43121806829 -10.1102180683 # OT - 2080 522 27 0.417 13.1688735579 -7.84533579167 -10.1102180683 # HT - 2081 522 27 0.417 11.6549729034 -7.84533579167 -10.1102180683 # HT - 2082 523 28 -0.834 9.94871806829 -5.96801290592 -10.1102180683 # OT - 2083 523 27 0.417 10.7056683956 -5.3821306293 -10.1102180683 # HT - 2084 523 27 0.417 9.19176774103 -5.3821306293 -10.1102180683 # HT - 2085 524 28 -0.834 9.94871806829 -8.43121806829 -7.64701290592 # OT - 2086 524 27 0.417 10.7056683956 -7.84533579167 -7.64701290592 # HT - 2087 524 27 0.417 9.19176774103 -7.84533579167 -7.64701290592 # HT - 2088 525 28 -0.834 12.4119232307 -5.96801290592 -7.64701290592 # OT - 2089 525 27 0.417 13.1688735579 -5.3821306293 -7.64701290592 # HT - 2090 525 27 0.417 11.6549729034 -5.3821306293 -7.64701290592 # HT - 2091 526 28 -0.834 12.4119232307 -8.43121806829 -5.18380774355 # OT - 2092 526 27 0.417 13.1688735579 -7.84533579167 -5.18380774355 # HT - 2093 526 27 0.417 11.6549729034 -7.84533579167 -5.18380774355 # HT - 2094 527 28 -0.834 12.4119232307 -8.43121806829 9.59542323066 # OT - 2095 527 27 0.417 13.1688735579 -7.84533579167 9.59542323066 # HT - 2096 527 27 0.417 11.6549729034 -7.84533579167 9.59542323066 # HT - 2097 528 28 -0.834 9.94871806829 -5.96801290592 9.59542323066 # OT - 2098 528 27 0.417 10.7056683956 -5.3821306293 9.59542323066 # HT - 2099 528 27 0.417 9.19176774103 -5.3821306293 9.59542323066 # HT - 2100 529 28 -0.834 9.94871806829 -3.50480774355 -12.5734232307 # OT - 2101 529 27 0.417 10.7056683956 -2.91892546693 -12.5734232307 # HT - 2102 529 27 0.417 9.19176774103 -2.91892546693 -12.5734232307 # HT - 2103 530 28 -0.834 12.4119232307 -1.04160258118 -12.5734232307 # OT - 2104 530 27 0.417 13.1688735579 -0.455720304566 -12.5734232307 # HT - 2105 530 27 0.417 11.6549729034 -0.455720304566 -12.5734232307 # HT - 2106 531 28 -0.834 12.4119232307 -3.50480774355 -10.1102180683 # OT - 2107 531 27 0.417 13.1688735579 -2.91892546693 -10.1102180683 # HT - 2108 531 27 0.417 11.6549729034 -2.91892546693 -10.1102180683 # HT - 2109 532 28 -0.834 9.94871806829 1.42160258118 -12.5734232307 # OT - 2110 532 27 0.417 10.7056683956 2.0074848578 -12.5734232307 # HT - 2111 532 27 0.417 9.19176774103 2.0074848578 -12.5734232307 # HT - 2112 533 28 -0.834 12.4119232307 3.88480774355 -12.5734232307 # OT - 2113 533 27 0.417 13.1688735579 4.47069002017 -12.5734232307 # HT - 2114 533 27 0.417 11.6549729034 4.47069002017 -12.5734232307 # HT - 2115 534 28 -0.834 12.4119232307 1.42160258118 -10.1102180683 # OT - 2116 534 27 0.417 13.1688735579 2.0074848578 -10.1102180683 # HT - 2117 534 27 0.417 11.6549729034 2.0074848578 -10.1102180683 # HT - 2118 535 28 -0.834 9.94871806829 3.88480774355 -10.1102180683 # OT - 2119 535 27 0.417 10.7056683956 4.47069002017 -10.1102180683 # HT - 2120 535 27 0.417 9.19176774103 4.47069002017 -10.1102180683 # HT - 2121 536 28 -0.834 12.4119232307 1.42160258118 9.59542323066 # OT - 2122 536 27 0.417 13.1688735579 2.0074848578 9.59542323066 # HT - 2123 536 27 0.417 11.6549729034 2.0074848578 9.59542323066 # HT - 2124 537 28 -0.834 9.94871806829 3.88480774355 9.59542323066 # OT - 2125 537 27 0.417 10.7056683956 4.47069002017 9.59542323066 # HT - 2126 537 27 0.417 9.19176774103 4.47069002017 9.59542323066 # HT - 2127 538 28 -0.834 9.94871806829 6.34801290592 -12.5734232307 # OT - 2128 538 27 0.417 10.7056683956 6.93389518254 -12.5734232307 # HT - 2129 538 27 0.417 9.19176774103 6.93389518254 -12.5734232307 # HT - 2130 539 28 -0.834 12.4119232307 8.81121806829 -12.5734232307 # OT - 2131 539 27 0.417 13.1688735579 9.39710034491 -12.5734232307 # HT - 2132 539 27 0.417 11.6549729034 9.39710034491 -12.5734232307 # HT - 2133 540 28 -0.834 12.4119232307 6.34801290592 -10.1102180683 # OT - 2134 540 27 0.417 13.1688735579 6.93389518254 -10.1102180683 # HT - 2135 540 27 0.417 11.6549729034 6.93389518254 -10.1102180683 # HT - 2136 541 28 -0.834 9.94871806829 8.81121806829 -10.1102180683 # OT - 2137 541 27 0.417 10.7056683956 9.39710034491 -10.1102180683 # HT - 2138 541 27 0.417 9.19176774103 9.39710034491 -10.1102180683 # HT - 2139 542 28 -0.834 12.4119232307 8.81121806829 -7.64701290592 # OT - 2140 542 27 0.417 13.1688735579 9.39710034491 -7.64701290592 # HT - 2141 542 27 0.417 11.6549729034 9.39710034491 -7.64701290592 # HT - 2142 543 28 -0.834 12.4119232307 8.81121806829 -2.72060258118 # OT - 2143 543 27 0.417 13.1688735579 9.39710034491 -2.72060258118 # HT - 2144 543 27 0.417 11.6549729034 9.39710034491 -2.72060258118 # HT - 2145 544 28 -0.834 12.4119232307 8.81121806829 2.20580774355 # OT - 2146 544 27 0.417 13.1688735579 9.39710034491 2.20580774355 # HT - 2147 544 27 0.417 11.6549729034 9.39710034491 2.20580774355 # HT - 2148 545 28 -0.834 12.4119232307 8.81121806829 7.13221806829 # OT - 2149 545 27 0.417 13.1688735579 9.39710034491 7.13221806829 # HT - 2150 545 27 0.417 11.6549729034 9.39710034491 7.13221806829 # HT - 2151 546 28 -0.834 12.4119232307 6.34801290592 9.59542323066 # OT - 2152 546 27 0.417 13.1688735579 6.93389518254 9.59542323066 # HT - 2153 546 27 0.417 11.6549729034 6.93389518254 9.59542323066 # HT - 2154 547 28 -0.834 9.94871806829 8.81121806829 9.59542323066 # OT - 2155 547 27 0.417 10.7056683956 9.39710034491 9.59542323066 # HT - 2156 547 27 0.417 9.19176774103 9.39710034491 9.59542323066 # HT - 2157 548 28 -0.834 9.94871806829 11.2744232307 -12.5734232307 # OT - 2158 548 27 0.417 10.7056683956 11.8603055073 -12.5734232307 # HT - 2159 548 27 0.417 9.19176774103 11.8603055073 -12.5734232307 # HT - 2160 549 28 -0.834 12.4119232307 13.737628393 -12.5734232307 # OT - 2161 549 27 0.417 13.1688735579 14.3235106696 -12.5734232307 # HT - 2162 549 27 0.417 11.6549729034 14.3235106696 -12.5734232307 # HT - 2163 550 28 -0.834 12.4119232307 11.2744232307 -10.1102180683 # OT - 2164 550 27 0.417 13.1688735579 11.8603055073 -10.1102180683 # HT - 2165 550 27 0.417 11.6549729034 11.8603055073 -10.1102180683 # HT - 2166 551 28 -0.834 9.94871806829 13.737628393 -10.1102180683 # OT - 2167 551 27 0.417 10.7056683956 14.3235106696 -10.1102180683 # HT - 2168 551 27 0.417 9.19176774103 14.3235106696 -10.1102180683 # HT - 2169 552 28 -0.834 9.94871806829 11.2744232307 -7.64701290592 # OT - 2170 552 27 0.417 10.7056683956 11.8603055073 -7.64701290592 # HT - 2171 552 27 0.417 9.19176774103 11.8603055073 -7.64701290592 # HT - 2172 553 28 -0.834 12.4119232307 13.737628393 -7.64701290592 # OT - 2173 553 27 0.417 13.1688735579 14.3235106696 -7.64701290592 # HT - 2174 553 27 0.417 11.6549729034 14.3235106696 -7.64701290592 # HT - 2175 554 28 -0.834 12.4119232307 11.2744232307 -5.18380774355 # OT - 2176 554 27 0.417 13.1688735579 11.8603055073 -5.18380774355 # HT - 2177 554 27 0.417 11.6549729034 11.8603055073 -5.18380774355 # HT - 2178 555 28 -0.834 9.94871806829 13.737628393 -5.18380774355 # OT - 2179 555 27 0.417 10.7056683956 14.3235106696 -5.18380774355 # HT - 2180 555 27 0.417 9.19176774103 14.3235106696 -5.18380774355 # HT - 2181 556 28 -0.834 12.4119232307 13.737628393 -2.72060258118 # OT - 2182 556 27 0.417 13.1688735579 14.3235106696 -2.72060258118 # HT - 2183 556 27 0.417 11.6549729034 14.3235106696 -2.72060258118 # HT - 2184 557 28 -0.834 12.4119232307 11.2744232307 -0.257397418816 # OT - 2185 557 27 0.417 13.1688735579 11.8603055073 -0.257397418816 # HT - 2186 557 27 0.417 11.6549729034 11.8603055073 -0.257397418816 # HT - 2187 558 28 -0.834 9.94871806829 13.737628393 -0.257397418816 # OT - 2188 558 27 0.417 10.7056683956 14.3235106696 -0.257397418816 # HT - 2189 558 27 0.417 9.19176774103 14.3235106696 -0.257397418816 # HT - 2190 559 28 -0.834 12.4119232307 13.737628393 2.20580774355 # OT - 2191 559 27 0.417 13.1688735579 14.3235106696 2.20580774355 # HT - 2192 559 27 0.417 11.6549729034 14.3235106696 2.20580774355 # HT - 2193 560 28 -0.834 12.4119232307 11.2744232307 4.66901290592 # OT - 2194 560 27 0.417 13.1688735579 11.8603055073 4.66901290592 # HT - 2195 560 27 0.417 11.6549729034 11.8603055073 4.66901290592 # HT - 2196 561 28 -0.834 9.94871806829 13.737628393 4.66901290592 # OT - 2197 561 27 0.417 10.7056683956 14.3235106696 4.66901290592 # HT - 2198 561 27 0.417 9.19176774103 14.3235106696 4.66901290592 # HT - 2199 562 28 -0.834 9.94871806829 11.2744232307 7.13221806829 # OT - 2200 562 27 0.417 10.7056683956 11.8603055073 7.13221806829 # HT - 2201 562 27 0.417 9.19176774103 11.8603055073 7.13221806829 # HT - 2202 563 28 -0.834 12.4119232307 13.737628393 7.13221806829 # OT - 2203 563 27 0.417 13.1688735579 14.3235106696 7.13221806829 # HT - 2204 563 27 0.417 11.6549729034 14.3235106696 7.13221806829 # HT - 2205 564 28 -0.834 12.4119232307 11.2744232307 9.59542323066 # OT - 2206 564 27 0.417 13.1688735579 11.8603055073 9.59542323066 # HT - 2207 564 27 0.417 11.6549729034 11.8603055073 9.59542323066 # HT - 2208 565 28 -0.834 9.94871806829 13.737628393 9.59542323066 # OT - 2209 565 27 0.417 10.7056683956 14.3235106696 9.59542323066 # HT - 2210 565 27 0.417 9.19176774103 14.3235106696 9.59542323066 # HT - 2211 566 28 -0.834 14.875128393 -13.357628393 -12.5734232307 # OT - 2212 566 27 0.417 15.6320787203 -12.7717461164 -12.5734232307 # HT - 2213 566 27 0.417 14.1181780658 -12.7717461164 -12.5734232307 # HT - 2214 567 28 -0.834 17.3383335554 -10.8944232307 -12.5734232307 # OT - 2215 567 27 0.417 18.0952838827 -10.308540954 -12.5734232307 # HT - 2216 567 27 0.417 16.5813832281 -10.308540954 -12.5734232307 # HT - 2217 568 28 -0.834 17.3383335554 -13.357628393 -10.1102180683 # OT - 2218 568 27 0.417 18.0952838827 -12.7717461164 -10.1102180683 # HT - 2219 568 27 0.417 16.5813832281 -12.7717461164 -10.1102180683 # HT - 2220 569 28 -0.834 14.875128393 -10.8944232307 -10.1102180683 # OT - 2221 569 27 0.417 15.6320787203 -10.308540954 -10.1102180683 # HT - 2222 569 27 0.417 14.1181780658 -10.308540954 -10.1102180683 # HT - 2223 570 28 -0.834 14.875128393 -13.357628393 -7.64701290592 # OT - 2224 570 27 0.417 15.6320787203 -12.7717461164 -7.64701290592 # HT - 2225 570 27 0.417 14.1181780658 -12.7717461164 -7.64701290592 # HT - 2226 571 28 -0.834 17.3383335554 -10.8944232307 -7.64701290592 # OT - 2227 571 27 0.417 18.0952838827 -10.308540954 -7.64701290592 # HT - 2228 571 27 0.417 16.5813832281 -10.308540954 -7.64701290592 # HT - 2229 572 28 -0.834 17.3383335554 -13.357628393 -5.18380774355 # OT - 2230 572 27 0.417 18.0952838827 -12.7717461164 -5.18380774355 # HT - 2231 572 27 0.417 16.5813832281 -12.7717461164 -5.18380774355 # HT - 2232 573 28 -0.834 14.875128393 -10.8944232307 -5.18380774355 # OT - 2233 573 27 0.417 15.6320787203 -10.308540954 -5.18380774355 # HT - 2234 573 27 0.417 14.1181780658 -10.308540954 -5.18380774355 # HT - 2235 574 28 -0.834 14.875128393 -13.357628393 -2.72060258118 # OT - 2236 574 27 0.417 15.6320787203 -12.7717461164 -2.72060258118 # HT - 2237 574 27 0.417 14.1181780658 -12.7717461164 -2.72060258118 # HT - 2238 575 28 -0.834 17.3383335554 -10.8944232307 -2.72060258118 # OT - 2239 575 27 0.417 18.0952838827 -10.308540954 -2.72060258118 # HT - 2240 575 27 0.417 16.5813832281 -10.308540954 -2.72060258118 # HT - 2241 576 28 -0.834 17.3383335554 -13.357628393 -0.257397418816 # OT - 2242 576 27 0.417 18.0952838827 -12.7717461164 -0.257397418816 # HT - 2243 576 27 0.417 16.5813832281 -12.7717461164 -0.257397418816 # HT - 2244 577 28 -0.834 14.875128393 -10.8944232307 -0.257397418816 # OT - 2245 577 27 0.417 15.6320787203 -10.308540954 -0.257397418816 # HT - 2246 577 27 0.417 14.1181780658 -10.308540954 -0.257397418816 # HT - 2247 578 28 -0.834 14.875128393 -13.357628393 2.20580774355 # OT - 2248 578 27 0.417 15.6320787203 -12.7717461164 2.20580774355 # HT - 2249 578 27 0.417 14.1181780658 -12.7717461164 2.20580774355 # HT - 2250 579 28 -0.834 17.3383335554 -10.8944232307 2.20580774355 # OT - 2251 579 27 0.417 18.0952838827 -10.308540954 2.20580774355 # HT - 2252 579 27 0.417 16.5813832281 -10.308540954 2.20580774355 # HT - 2253 580 28 -0.834 17.3383335554 -13.357628393 4.66901290592 # OT - 2254 580 27 0.417 18.0952838827 -12.7717461164 4.66901290592 # HT - 2255 580 27 0.417 16.5813832281 -12.7717461164 4.66901290592 # HT - 2256 581 28 -0.834 14.875128393 -10.8944232307 4.66901290592 # OT - 2257 581 27 0.417 15.6320787203 -10.308540954 4.66901290592 # HT - 2258 581 27 0.417 14.1181780658 -10.308540954 4.66901290592 # HT - 2259 582 28 -0.834 14.875128393 -13.357628393 7.13221806829 # OT - 2260 582 27 0.417 15.6320787203 -12.7717461164 7.13221806829 # HT - 2261 582 27 0.417 14.1181780658 -12.7717461164 7.13221806829 # HT - 2262 583 28 -0.834 17.3383335554 -10.8944232307 7.13221806829 # OT - 2263 583 27 0.417 18.0952838827 -10.308540954 7.13221806829 # HT - 2264 583 27 0.417 16.5813832281 -10.308540954 7.13221806829 # HT - 2265 584 28 -0.834 17.3383335554 -13.357628393 9.59542323066 # OT - 2266 584 27 0.417 18.0952838827 -12.7717461164 9.59542323066 # HT - 2267 584 27 0.417 16.5813832281 -12.7717461164 9.59542323066 # HT - 2268 585 28 -0.834 14.875128393 -10.8944232307 9.59542323066 # OT - 2269 585 27 0.417 15.6320787203 -10.308540954 9.59542323066 # HT - 2270 585 27 0.417 14.1181780658 -10.308540954 9.59542323066 # HT - 2271 586 28 -0.834 14.875128393 -8.43121806829 -12.5734232307 # OT - 2272 586 27 0.417 15.6320787203 -7.84533579167 -12.5734232307 # HT - 2273 586 27 0.417 14.1181780658 -7.84533579167 -12.5734232307 # HT - 2274 587 28 -0.834 17.3383335554 -5.96801290592 -12.5734232307 # OT - 2275 587 27 0.417 18.0952838827 -5.3821306293 -12.5734232307 # HT - 2276 587 27 0.417 16.5813832281 -5.3821306293 -12.5734232307 # HT - 2277 588 28 -0.834 17.3383335554 -8.43121806829 -10.1102180683 # OT - 2278 588 27 0.417 18.0952838827 -7.84533579167 -10.1102180683 # HT - 2279 588 27 0.417 16.5813832281 -7.84533579167 -10.1102180683 # HT - 2280 589 28 -0.834 14.875128393 -5.96801290592 -10.1102180683 # OT - 2281 589 27 0.417 15.6320787203 -5.3821306293 -10.1102180683 # HT - 2282 589 27 0.417 14.1181780658 -5.3821306293 -10.1102180683 # HT - 2283 590 28 -0.834 14.875128393 -8.43121806829 -7.64701290592 # OT - 2284 590 27 0.417 15.6320787203 -7.84533579167 -7.64701290592 # HT - 2285 590 27 0.417 14.1181780658 -7.84533579167 -7.64701290592 # HT - 2286 591 28 -0.834 17.3383335554 -5.96801290592 -7.64701290592 # OT - 2287 591 27 0.417 18.0952838827 -5.3821306293 -7.64701290592 # HT - 2288 591 27 0.417 16.5813832281 -5.3821306293 -7.64701290592 # HT - 2289 592 28 -0.834 17.3383335554 -8.43121806829 -5.18380774355 # OT - 2290 592 27 0.417 18.0952838827 -7.84533579167 -5.18380774355 # HT - 2291 592 27 0.417 16.5813832281 -7.84533579167 -5.18380774355 # HT - 2292 593 28 -0.834 14.875128393 -8.43121806829 -2.72060258118 # OT - 2293 593 27 0.417 15.6320787203 -7.84533579167 -2.72060258118 # HT - 2294 593 27 0.417 14.1181780658 -7.84533579167 -2.72060258118 # HT - 2295 594 28 -0.834 17.3383335554 -8.43121806829 -0.257397418816 # OT - 2296 594 27 0.417 18.0952838827 -7.84533579167 -0.257397418816 # HT - 2297 594 27 0.417 16.5813832281 -7.84533579167 -0.257397418816 # HT - 2298 595 28 -0.834 17.3383335554 -8.43121806829 4.66901290592 # OT - 2299 595 27 0.417 18.0952838827 -7.84533579167 4.66901290592 # HT - 2300 595 27 0.417 16.5813832281 -7.84533579167 4.66901290592 # HT - 2301 596 28 -0.834 14.875128393 -8.43121806829 7.13221806829 # OT - 2302 596 27 0.417 15.6320787203 -7.84533579167 7.13221806829 # HT - 2303 596 27 0.417 14.1181780658 -7.84533579167 7.13221806829 # HT - 2304 597 28 -0.834 17.3383335554 -5.96801290592 7.13221806829 # OT - 2305 597 27 0.417 18.0952838827 -5.3821306293 7.13221806829 # HT - 2306 597 27 0.417 16.5813832281 -5.3821306293 7.13221806829 # HT - 2307 598 28 -0.834 17.3383335554 -8.43121806829 9.59542323066 # OT - 2308 598 27 0.417 18.0952838827 -7.84533579167 9.59542323066 # HT - 2309 598 27 0.417 16.5813832281 -7.84533579167 9.59542323066 # HT - 2310 599 28 -0.834 14.875128393 -5.96801290592 9.59542323066 # OT - 2311 599 27 0.417 15.6320787203 -5.3821306293 9.59542323066 # HT - 2312 599 27 0.417 14.1181780658 -5.3821306293 9.59542323066 # HT - 2313 600 28 -0.834 14.875128393 -3.50480774355 -12.5734232307 # OT - 2314 600 27 0.417 15.6320787203 -2.91892546693 -12.5734232307 # HT - 2315 600 27 0.417 14.1181780658 -2.91892546693 -12.5734232307 # HT - 2316 601 28 -0.834 17.3383335554 -1.04160258118 -12.5734232307 # OT - 2317 601 27 0.417 18.0952838827 -0.455720304566 -12.5734232307 # HT - 2318 601 27 0.417 16.5813832281 -0.455720304566 -12.5734232307 # HT - 2319 602 28 -0.834 17.3383335554 -3.50480774355 -10.1102180683 # OT - 2320 602 27 0.417 18.0952838827 -2.91892546693 -10.1102180683 # HT - 2321 602 27 0.417 16.5813832281 -2.91892546693 -10.1102180683 # HT - 2322 603 28 -0.834 14.875128393 -1.04160258118 -10.1102180683 # OT - 2323 603 27 0.417 15.6320787203 -0.455720304566 -10.1102180683 # HT - 2324 603 27 0.417 14.1181780658 -0.455720304566 -10.1102180683 # HT - 2325 604 28 -0.834 14.875128393 -3.50480774355 -7.64701290592 # OT - 2326 604 27 0.417 15.6320787203 -2.91892546693 -7.64701290592 # HT - 2327 604 27 0.417 14.1181780658 -2.91892546693 -7.64701290592 # HT - 2328 605 28 -0.834 17.3383335554 -1.04160258118 -7.64701290592 # OT - 2329 605 27 0.417 18.0952838827 -0.455720304566 -7.64701290592 # HT - 2330 605 27 0.417 16.5813832281 -0.455720304566 -7.64701290592 # HT - 2331 606 28 -0.834 14.875128393 -1.04160258118 -5.18380774355 # OT - 2332 606 27 0.417 15.6320787203 -0.455720304566 -5.18380774355 # HT - 2333 606 27 0.417 14.1181780658 -0.455720304566 -5.18380774355 # HT - 2334 607 28 -0.834 17.3383335554 -1.04160258118 -2.72060258118 # OT - 2335 607 27 0.417 18.0952838827 -0.455720304566 -2.72060258118 # HT - 2336 607 27 0.417 16.5813832281 -0.455720304566 -2.72060258118 # HT - 2337 608 28 -0.834 17.3383335554 -1.04160258118 7.13221806829 # OT - 2338 608 27 0.417 18.0952838827 -0.455720304566 7.13221806829 # HT - 2339 608 27 0.417 16.5813832281 -0.455720304566 7.13221806829 # HT - 2340 609 28 -0.834 17.3383335554 -3.50480774355 9.59542323066 # OT - 2341 609 27 0.417 18.0952838827 -2.91892546693 9.59542323066 # HT - 2342 609 27 0.417 16.5813832281 -2.91892546693 9.59542323066 # HT - 2343 610 28 -0.834 14.875128393 1.42160258118 -12.5734232307 # OT - 2344 610 27 0.417 15.6320787203 2.0074848578 -12.5734232307 # HT - 2345 610 27 0.417 14.1181780658 2.0074848578 -12.5734232307 # HT - 2346 611 28 -0.834 17.3383335554 3.88480774355 -12.5734232307 # OT - 2347 611 27 0.417 18.0952838827 4.47069002017 -12.5734232307 # HT - 2348 611 27 0.417 16.5813832281 4.47069002017 -12.5734232307 # HT - 2349 612 28 -0.834 17.3383335554 1.42160258118 -10.1102180683 # OT - 2350 612 27 0.417 18.0952838827 2.0074848578 -10.1102180683 # HT - 2351 612 27 0.417 16.5813832281 2.0074848578 -10.1102180683 # HT - 2352 613 28 -0.834 14.875128393 3.88480774355 -10.1102180683 # OT - 2353 613 27 0.417 15.6320787203 4.47069002017 -10.1102180683 # HT - 2354 613 27 0.417 14.1181780658 4.47069002017 -10.1102180683 # HT - 2355 614 28 -0.834 14.875128393 1.42160258118 -7.64701290592 # OT - 2356 614 27 0.417 15.6320787203 2.0074848578 -7.64701290592 # HT - 2357 614 27 0.417 14.1181780658 2.0074848578 -7.64701290592 # HT - 2358 615 28 -0.834 17.3383335554 3.88480774355 -7.64701290592 # OT - 2359 615 27 0.417 18.0952838827 4.47069002017 -7.64701290592 # HT - 2360 615 27 0.417 16.5813832281 4.47069002017 -7.64701290592 # HT - 2361 616 28 -0.834 17.3383335554 1.42160258118 -5.18380774355 # OT - 2362 616 27 0.417 18.0952838827 2.0074848578 -5.18380774355 # HT - 2363 616 27 0.417 16.5813832281 2.0074848578 -5.18380774355 # HT - 2364 617 30 1 17.3383335554 3.88480774355 -2.72060258118 # SOD - 2365 618 28 -0.834 17.3383335554 3.88480774355 2.20580774355 # OT - 2366 618 27 0.417 18.0952838827 4.47069002017 2.20580774355 # HT - 2367 618 27 0.417 16.5813832281 4.47069002017 2.20580774355 # HT - 2368 619 28 -0.834 17.3383335554 3.88480774355 7.13221806829 # OT - 2369 619 27 0.417 18.0952838827 4.47069002017 7.13221806829 # HT - 2370 619 27 0.417 16.5813832281 4.47069002017 7.13221806829 # HT - 2371 620 28 -0.834 17.3383335554 1.42160258118 9.59542323066 # OT - 2372 620 27 0.417 18.0952838827 2.0074848578 9.59542323066 # HT - 2373 620 27 0.417 16.5813832281 2.0074848578 9.59542323066 # HT - 2374 621 28 -0.834 14.875128393 3.88480774355 9.59542323066 # OT - 2375 621 27 0.417 15.6320787203 4.47069002017 9.59542323066 # HT - 2376 621 27 0.417 14.1181780658 4.47069002017 9.59542323066 # HT - 2377 622 28 -0.834 14.875128393 6.34801290592 -12.5734232307 # OT - 2378 622 27 0.417 15.6320787203 6.93389518254 -12.5734232307 # HT - 2379 622 27 0.417 14.1181780658 6.93389518254 -12.5734232307 # HT - 2380 623 28 -0.834 17.3383335554 8.81121806829 -12.5734232307 # OT - 2381 623 27 0.417 18.0952838827 9.39710034491 -12.5734232307 # HT - 2382 623 27 0.417 16.5813832281 9.39710034491 -12.5734232307 # HT - 2383 624 28 -0.834 17.3383335554 6.34801290592 -10.1102180683 # OT - 2384 624 27 0.417 18.0952838827 6.93389518254 -10.1102180683 # HT - 2385 624 27 0.417 16.5813832281 6.93389518254 -10.1102180683 # HT - 2386 625 28 -0.834 14.875128393 8.81121806829 -10.1102180683 # OT - 2387 625 27 0.417 15.6320787203 9.39710034491 -10.1102180683 # HT - 2388 625 27 0.417 14.1181780658 9.39710034491 -10.1102180683 # HT - 2389 626 28 -0.834 14.875128393 6.34801290592 -7.64701290592 # OT - 2390 626 27 0.417 15.6320787203 6.93389518254 -7.64701290592 # HT - 2391 626 27 0.417 14.1181780658 6.93389518254 -7.64701290592 # HT - 2392 627 28 -0.834 17.3383335554 8.81121806829 -7.64701290592 # OT - 2393 627 27 0.417 18.0952838827 9.39710034491 -7.64701290592 # HT - 2394 627 27 0.417 16.5813832281 9.39710034491 -7.64701290592 # HT - 2395 628 28 -0.834 17.3383335554 6.34801290592 -5.18380774355 # OT - 2396 628 27 0.417 18.0952838827 6.93389518254 -5.18380774355 # HT - 2397 628 27 0.417 16.5813832281 6.93389518254 -5.18380774355 # HT - 2398 629 28 -0.834 14.875128393 8.81121806829 -5.18380774355 # OT - 2399 629 27 0.417 15.6320787203 9.39710034491 -5.18380774355 # HT - 2400 629 27 0.417 14.1181780658 9.39710034491 -5.18380774355 # HT - 2401 630 28 -0.834 14.875128393 6.34801290592 -2.72060258118 # OT - 2402 630 27 0.417 15.6320787203 6.93389518254 -2.72060258118 # HT - 2403 630 27 0.417 14.1181780658 6.93389518254 -2.72060258118 # HT - 2404 631 28 -0.834 17.3383335554 8.81121806829 -2.72060258118 # OT - 2405 631 27 0.417 18.0952838827 9.39710034491 -2.72060258118 # HT - 2406 631 27 0.417 16.5813832281 9.39710034491 -2.72060258118 # HT - 2407 632 28 -0.834 17.3383335554 6.34801290592 -0.257397418816 # OT - 2408 632 27 0.417 18.0952838827 6.93389518254 -0.257397418816 # HT - 2409 632 27 0.417 16.5813832281 6.93389518254 -0.257397418816 # HT - 2410 633 28 -0.834 14.875128393 8.81121806829 -0.257397418816 # OT - 2411 633 27 0.417 15.6320787203 9.39710034491 -0.257397418816 # HT - 2412 633 27 0.417 14.1181780658 9.39710034491 -0.257397418816 # HT - 2413 634 28 -0.834 17.3383335554 8.81121806829 2.20580774355 # OT - 2414 634 27 0.417 18.0952838827 9.39710034491 2.20580774355 # HT - 2415 634 27 0.417 16.5813832281 9.39710034491 2.20580774355 # HT - 2416 635 28 -0.834 17.3383335554 6.34801290592 4.66901290592 # OT - 2417 635 27 0.417 18.0952838827 6.93389518254 4.66901290592 # HT - 2418 635 27 0.417 16.5813832281 6.93389518254 4.66901290592 # HT - 2419 636 28 -0.834 14.875128393 8.81121806829 4.66901290592 # OT - 2420 636 27 0.417 15.6320787203 9.39710034491 4.66901290592 # HT - 2421 636 27 0.417 14.1181780658 9.39710034491 4.66901290592 # HT - 2422 637 28 -0.834 14.875128393 6.34801290592 7.13221806829 # OT - 2423 637 27 0.417 15.6320787203 6.93389518254 7.13221806829 # HT - 2424 637 27 0.417 14.1181780658 6.93389518254 7.13221806829 # HT - 2425 638 28 -0.834 17.3383335554 8.81121806829 7.13221806829 # OT - 2426 638 27 0.417 18.0952838827 9.39710034491 7.13221806829 # HT - 2427 638 27 0.417 16.5813832281 9.39710034491 7.13221806829 # HT - 2428 639 28 -0.834 17.3383335554 6.34801290592 9.59542323066 # OT - 2429 639 27 0.417 18.0952838827 6.93389518254 9.59542323066 # HT - 2430 639 27 0.417 16.5813832281 6.93389518254 9.59542323066 # HT - 2431 640 28 -0.834 14.875128393 8.81121806829 9.59542323066 # OT - 2432 640 27 0.417 15.6320787203 9.39710034491 9.59542323066 # HT - 2433 640 27 0.417 14.1181780658 9.39710034491 9.59542323066 # HT - 2434 641 28 -0.834 14.875128393 11.2744232307 -12.5734232307 # OT - 2435 641 27 0.417 15.6320787203 11.8603055073 -12.5734232307 # HT - 2436 641 27 0.417 14.1181780658 11.8603055073 -12.5734232307 # HT - 2437 642 28 -0.834 17.3383335554 13.737628393 -12.5734232307 # OT - 2438 642 27 0.417 18.0952838827 14.3235106696 -12.5734232307 # HT - 2439 642 27 0.417 16.5813832281 14.3235106696 -12.5734232307 # HT - 2440 643 28 -0.834 17.3383335554 11.2744232307 -10.1102180683 # OT - 2441 643 27 0.417 18.0952838827 11.8603055073 -10.1102180683 # HT - 2442 643 27 0.417 16.5813832281 11.8603055073 -10.1102180683 # HT - 2443 644 28 -0.834 14.875128393 13.737628393 -10.1102180683 # OT - 2444 644 27 0.417 15.6320787203 14.3235106696 -10.1102180683 # HT - 2445 644 27 0.417 14.1181780658 14.3235106696 -10.1102180683 # HT - 2446 645 28 -0.834 14.875128393 11.2744232307 -7.64701290592 # OT - 2447 645 27 0.417 15.6320787203 11.8603055073 -7.64701290592 # HT - 2448 645 27 0.417 14.1181780658 11.8603055073 -7.64701290592 # HT - 2449 646 28 -0.834 17.3383335554 13.737628393 -7.64701290592 # OT - 2450 646 27 0.417 18.0952838827 14.3235106696 -7.64701290592 # HT - 2451 646 27 0.417 16.5813832281 14.3235106696 -7.64701290592 # HT - 2452 647 28 -0.834 17.3383335554 11.2744232307 -5.18380774355 # OT - 2453 647 27 0.417 18.0952838827 11.8603055073 -5.18380774355 # HT - 2454 647 27 0.417 16.5813832281 11.8603055073 -5.18380774355 # HT - 2455 648 28 -0.834 14.875128393 13.737628393 -5.18380774355 # OT - 2456 648 27 0.417 15.6320787203 14.3235106696 -5.18380774355 # HT - 2457 648 27 0.417 14.1181780658 14.3235106696 -5.18380774355 # HT - 2458 649 28 -0.834 14.875128393 11.2744232307 -2.72060258118 # OT - 2459 649 27 0.417 15.6320787203 11.8603055073 -2.72060258118 # HT - 2460 649 27 0.417 14.1181780658 11.8603055073 -2.72060258118 # HT - 2461 650 28 -0.834 17.3383335554 13.737628393 -2.72060258118 # OT - 2462 650 27 0.417 18.0952838827 14.3235106696 -2.72060258118 # HT - 2463 650 27 0.417 16.5813832281 14.3235106696 -2.72060258118 # HT - 2464 651 28 -0.834 17.3383335554 11.2744232307 -0.257397418816 # OT - 2465 651 27 0.417 18.0952838827 11.8603055073 -0.257397418816 # HT - 2466 651 27 0.417 16.5813832281 11.8603055073 -0.257397418816 # HT - 2467 652 28 -0.834 14.875128393 13.737628393 -0.257397418816 # OT - 2468 652 27 0.417 15.6320787203 14.3235106696 -0.257397418816 # HT - 2469 652 27 0.417 14.1181780658 14.3235106696 -0.257397418816 # HT - 2470 653 28 -0.834 14.875128393 11.2744232307 2.20580774355 # OT - 2471 653 27 0.417 15.6320787203 11.8603055073 2.20580774355 # HT - 2472 653 27 0.417 14.1181780658 11.8603055073 2.20580774355 # HT - 2473 654 28 -0.834 17.3383335554 13.737628393 2.20580774355 # OT - 2474 654 27 0.417 18.0952838827 14.3235106696 2.20580774355 # HT - 2475 654 27 0.417 16.5813832281 14.3235106696 2.20580774355 # HT - 2476 655 28 -0.834 17.3383335554 11.2744232307 4.66901290592 # OT - 2477 655 27 0.417 18.0952838827 11.8603055073 4.66901290592 # HT - 2478 655 27 0.417 16.5813832281 11.8603055073 4.66901290592 # HT - 2479 656 28 -0.834 14.875128393 13.737628393 4.66901290592 # OT - 2480 656 27 0.417 15.6320787203 14.3235106696 4.66901290592 # HT - 2481 656 27 0.417 14.1181780658 14.3235106696 4.66901290592 # HT - 2482 657 28 -0.834 14.875128393 11.2744232307 7.13221806829 # OT - 2483 657 27 0.417 15.6320787203 11.8603055073 7.13221806829 # HT - 2484 657 27 0.417 14.1181780658 11.8603055073 7.13221806829 # HT - 2485 658 28 -0.834 17.3383335554 13.737628393 7.13221806829 # OT - 2486 658 27 0.417 18.0952838827 14.3235106696 7.13221806829 # HT - 2487 658 27 0.417 16.5813832281 14.3235106696 7.13221806829 # HT - 2488 659 28 -0.834 17.3383335554 11.2744232307 9.59542323066 # OT - 2489 659 27 0.417 18.0952838827 11.8603055073 9.59542323066 # HT - 2490 659 27 0.417 16.5813832281 11.8603055073 9.59542323066 # HT - 2491 660 28 -0.834 14.875128393 13.737628393 9.59542323066 # OT - 2492 660 27 0.417 15.6320787203 14.3235106696 9.59542323066 # HT - 2493 660 27 0.417 14.1181780658 14.3235106696 9.59542323066 # HT - 2494 661 28 -0.834 19.8015387178 -13.357628393 -12.5734232307 # OT - 2495 661 27 0.417 20.558489045 -12.7717461164 -12.5734232307 # HT - 2496 661 27 0.417 19.0445883905 -12.7717461164 -12.5734232307 # HT - 2497 662 30 1 22.2647438801 -10.8944232307 -12.5734232307 # SOD + 886 123 30 1 -17.1465387178 -13.357628393 -0.257397418816 # SOD + 887 124 28 -0.834 -19.6097438801 -10.8944232307 -0.257397418816 # OT + 888 124 27 0.417 -18.8527935529 -10.308540954 -0.257397418816 # HT + 889 124 27 0.417 -20.3666942074 -10.308540954 -0.257397418816 # HT + 890 125 28 -0.834 -19.6097438801 -13.357628393 2.20580774355 # OT + 891 125 27 0.417 -18.8527935529 -12.7717461164 2.20580774355 # HT + 892 125 27 0.417 -20.3666942074 -12.7717461164 2.20580774355 # HT + 893 126 28 -0.834 -17.1465387178 -10.8944232307 2.20580774355 # OT + 894 126 27 0.417 -16.3895883905 -10.308540954 2.20580774355 # HT + 895 126 27 0.417 -17.903489045 -10.308540954 2.20580774355 # HT + 896 127 28 -0.834 -17.1465387178 -13.357628393 4.66901290592 # OT + 897 127 27 0.417 -16.3895883905 -12.7717461164 4.66901290592 # HT + 898 127 27 0.417 -17.903489045 -12.7717461164 4.66901290592 # HT + 899 128 28 -0.834 -19.6097438801 -10.8944232307 4.66901290592 # OT + 900 128 27 0.417 -18.8527935529 -10.308540954 4.66901290592 # HT + 901 128 27 0.417 -20.3666942074 -10.308540954 4.66901290592 # HT + 902 129 28 -0.834 -19.6097438801 -13.357628393 7.13221806829 # OT + 903 129 27 0.417 -18.8527935529 -12.7717461164 7.13221806829 # HT + 904 129 27 0.417 -20.3666942074 -12.7717461164 7.13221806829 # HT + 905 130 28 -0.834 -17.1465387178 -10.8944232307 7.13221806829 # OT + 906 130 27 0.417 -16.3895883905 -10.308540954 7.13221806829 # HT + 907 130 27 0.417 -17.903489045 -10.308540954 7.13221806829 # HT + 908 131 28 -0.834 -17.1465387178 -13.357628393 9.59542323066 # OT + 909 131 27 0.417 -16.3895883905 -12.7717461164 9.59542323066 # HT + 910 131 27 0.417 -17.903489045 -12.7717461164 9.59542323066 # HT + 911 132 28 -0.834 -19.6097438801 -10.8944232307 9.59542323066 # OT + 912 132 27 0.417 -18.8527935529 -10.308540954 9.59542323066 # HT + 913 132 27 0.417 -20.3666942074 -10.308540954 9.59542323066 # HT + 914 133 28 -0.834 -19.6097438801 -8.43121806829 -12.5734232307 # OT + 915 133 27 0.417 -18.8527935529 -7.84533579167 -12.5734232307 # HT + 916 133 27 0.417 -20.3666942074 -7.84533579167 -12.5734232307 # HT + 917 134 28 -0.834 -17.1465387178 -5.96801290592 -12.5734232307 # OT + 918 134 27 0.417 -16.3895883905 -5.3821306293 -12.5734232307 # HT + 919 134 27 0.417 -17.903489045 -5.3821306293 -12.5734232307 # HT + 920 135 28 -0.834 -17.1465387178 -8.43121806829 -10.1102180683 # OT + 921 135 27 0.417 -16.3895883905 -7.84533579167 -10.1102180683 # HT + 922 135 27 0.417 -17.903489045 -7.84533579167 -10.1102180683 # HT + 923 136 28 -0.834 -19.6097438801 -5.96801290592 -10.1102180683 # OT + 924 136 27 0.417 -18.8527935529 -5.3821306293 -10.1102180683 # HT + 925 136 27 0.417 -20.3666942074 -5.3821306293 -10.1102180683 # HT + 926 137 28 -0.834 -19.6097438801 -8.43121806829 -7.64701290592 # OT + 927 137 27 0.417 -18.8527935529 -7.84533579167 -7.64701290592 # HT + 928 137 27 0.417 -20.3666942074 -7.84533579167 -7.64701290592 # HT + 929 138 28 -0.834 -17.1465387178 -5.96801290592 -7.64701290592 # OT + 930 138 27 0.417 -16.3895883905 -5.3821306293 -7.64701290592 # HT + 931 138 27 0.417 -17.903489045 -5.3821306293 -7.64701290592 # HT + 932 139 28 -0.834 -17.1465387178 -8.43121806829 -5.18380774355 # 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HT + 1773 420 27 0.417 -0.661052908448 -7.84533579167 -12.5734232307 # HT + 1774 421 28 -0.834 2.55910258118 -8.43121806829 -10.1102180683 # OT + 1775 421 27 0.417 3.31605290845 -7.84533579167 -10.1102180683 # HT + 1776 421 27 0.417 1.80215225392 -7.84533579167 -10.1102180683 # HT + 1777 422 28 -0.834 2.55910258118 -8.43121806829 -5.18380774355 # OT + 1778 422 27 0.417 3.31605290845 -7.84533579167 -5.18380774355 # HT + 1779 422 27 0.417 1.80215225392 -7.84533579167 -5.18380774355 # HT + 1780 423 28 -0.834 0.0958974188157 -3.50480774355 -12.5734232307 # OT + 1781 423 27 0.417 0.852847746079 -2.91892546693 -12.5734232307 # HT + 1782 423 27 0.417 -0.661052908448 -2.91892546693 -12.5734232307 # HT + 1783 424 28 -0.834 2.55910258118 -1.04160258118 -12.5734232307 # OT + 1784 424 27 0.417 3.31605290845 -0.455720304566 -12.5734232307 # HT + 1785 424 27 0.417 1.80215225392 -0.455720304566 -12.5734232307 # HT + 1786 425 28 -0.834 0.0958974188157 1.42160258118 -12.5734232307 # OT + 1787 425 27 0.417 0.852847746079 2.0074848578 -12.5734232307 # HT + 1788 425 27 0.417 -0.661052908448 2.0074848578 -12.5734232307 # HT + 1789 426 28 -0.834 2.55910258118 3.88480774355 -12.5734232307 # OT + 1790 426 27 0.417 3.31605290845 4.47069002017 -12.5734232307 # HT + 1791 426 27 0.417 1.80215225392 4.47069002017 -12.5734232307 # HT + 1792 427 28 -0.834 0.0958974188157 3.88480774355 -10.1102180683 # OT + 1793 427 27 0.417 0.852847746079 4.47069002017 -10.1102180683 # HT + 1794 427 27 0.417 -0.661052908448 4.47069002017 -10.1102180683 # HT + 1795 428 28 -0.834 0.0958974188157 3.88480774355 9.59542323066 # OT + 1796 428 27 0.417 0.852847746079 4.47069002017 9.59542323066 # HT + 1797 428 27 0.417 -0.661052908448 4.47069002017 9.59542323066 # HT + 1798 429 28 -0.834 0.0958974188157 6.34801290592 -12.5734232307 # OT + 1799 429 27 0.417 0.852847746079 6.93389518254 -12.5734232307 # HT + 1800 429 27 0.417 -0.661052908448 6.93389518254 -12.5734232307 # HT + 1801 430 28 -0.834 2.55910258118 8.81121806829 -12.5734232307 # OT + 1802 430 27 0.417 3.31605290845 9.39710034491 -12.5734232307 # HT + 1803 430 27 0.417 1.80215225392 9.39710034491 -12.5734232307 # HT + 1804 431 30 1 2.55910258118 6.34801290592 -10.1102180683 # SOD + 1805 432 28 -0.834 0.0958974188157 8.81121806829 -10.1102180683 # OT + 1806 432 27 0.417 0.852847746079 9.39710034491 -10.1102180683 # HT + 1807 432 27 0.417 -0.661052908448 9.39710034491 -10.1102180683 # HT + 1808 433 28 -0.834 0.0958974188157 8.81121806829 4.66901290592 # OT + 1809 433 27 0.417 0.852847746079 9.39710034491 4.66901290592 # HT + 1810 433 27 0.417 -0.661052908448 9.39710034491 4.66901290592 # HT + 1811 434 28 -0.834 2.55910258118 8.81121806829 7.13221806829 # OT + 1812 434 27 0.417 3.31605290845 9.39710034491 7.13221806829 # HT + 1813 434 27 0.417 1.80215225392 9.39710034491 7.13221806829 # HT + 1814 435 28 -0.834 0.0958974188157 8.81121806829 9.59542323066 # OT + 1815 435 27 0.417 0.852847746079 9.39710034491 9.59542323066 # HT + 1816 435 27 0.417 -0.661052908448 9.39710034491 9.59542323066 # HT + 1817 436 28 -0.834 0.0958974188157 11.2744232307 -12.5734232307 # OT + 1818 436 27 0.417 0.852847746079 11.8603055073 -12.5734232307 # HT + 1819 436 27 0.417 -0.661052908448 11.8603055073 -12.5734232307 # HT + 1820 437 28 -0.834 2.55910258118 13.737628393 -12.5734232307 # OT + 1821 437 27 0.417 3.31605290845 14.3235106696 -12.5734232307 # HT + 1822 437 27 0.417 1.80215225392 14.3235106696 -12.5734232307 # HT + 1823 438 28 -0.834 2.55910258118 11.2744232307 -10.1102180683 # OT + 1824 438 27 0.417 3.31605290845 11.8603055073 -10.1102180683 # HT + 1825 438 27 0.417 1.80215225392 11.8603055073 -10.1102180683 # HT + 1826 439 28 -0.834 0.0958974188157 13.737628393 -10.1102180683 # OT + 1827 439 27 0.417 0.852847746079 14.3235106696 -10.1102180683 # HT + 1828 439 27 0.417 -0.661052908448 14.3235106696 -10.1102180683 # HT + 1829 440 28 -0.834 0.0958974188157 11.2744232307 -7.64701290592 # OT + 1830 440 27 0.417 0.852847746079 11.8603055073 -7.64701290592 # HT + 1831 440 27 0.417 -0.661052908448 11.8603055073 -7.64701290592 # HT + 1832 441 28 -0.834 2.55910258118 13.737628393 -7.64701290592 # OT + 1833 441 27 0.417 3.31605290845 14.3235106696 -7.64701290592 # HT + 1834 441 27 0.417 1.80215225392 14.3235106696 -7.64701290592 # HT + 1835 442 28 -0.834 2.55910258118 11.2744232307 -5.18380774355 # OT + 1836 442 27 0.417 3.31605290845 11.8603055073 -5.18380774355 # HT + 1837 442 27 0.417 1.80215225392 11.8603055073 -5.18380774355 # HT + 1838 443 28 -0.834 0.0958974188157 13.737628393 -5.18380774355 # OT + 1839 443 27 0.417 0.852847746079 14.3235106696 -5.18380774355 # HT + 1840 443 27 0.417 -0.661052908448 14.3235106696 -5.18380774355 # HT + 1841 444 28 -0.834 2.55910258118 13.737628393 -2.72060258118 # OT + 1842 444 27 0.417 3.31605290845 14.3235106696 -2.72060258118 # HT + 1843 444 27 0.417 1.80215225392 14.3235106696 -2.72060258118 # HT + 1844 445 28 -0.834 0.0958974188157 13.737628393 4.66901290592 # OT + 1845 445 27 0.417 0.852847746079 14.3235106696 4.66901290592 # HT + 1846 445 27 0.417 -0.661052908448 14.3235106696 4.66901290592 # HT + 1847 446 28 -0.834 0.0958974188157 11.2744232307 7.13221806829 # OT + 1848 446 27 0.417 0.852847746079 11.8603055073 7.13221806829 # HT + 1849 446 27 0.417 -0.661052908448 11.8603055073 7.13221806829 # HT + 1850 447 28 -0.834 2.55910258118 13.737628393 7.13221806829 # OT + 1851 447 27 0.417 3.31605290845 14.3235106696 7.13221806829 # HT + 1852 447 27 0.417 1.80215225392 14.3235106696 7.13221806829 # HT + 1853 448 28 -0.834 2.55910258118 11.2744232307 9.59542323066 # OT + 1854 448 27 0.417 3.31605290845 11.8603055073 9.59542323066 # HT + 1855 448 27 0.417 1.80215225392 11.8603055073 9.59542323066 # HT + 1856 449 28 -0.834 0.0958974188157 13.737628393 9.59542323066 # OT + 1857 449 27 0.417 0.852847746079 14.3235106696 9.59542323066 # HT + 1858 449 27 0.417 -0.661052908448 14.3235106696 9.59542323066 # HT + 1859 450 28 -0.834 5.02230774355 -13.357628393 -12.5734232307 # OT + 1860 450 27 0.417 5.77925807082 -12.7717461164 -12.5734232307 # HT + 1861 450 27 0.417 4.26535741629 -12.7717461164 -12.5734232307 # HT + 1862 451 28 -0.834 7.48551290592 -10.8944232307 -12.5734232307 # OT + 1863 451 27 0.417 8.24246323319 -10.308540954 -12.5734232307 # HT + 1864 451 27 0.417 6.72856257866 -10.308540954 -12.5734232307 # HT + 1865 452 28 -0.834 7.48551290592 -13.357628393 -10.1102180683 # OT + 1866 452 27 0.417 8.24246323319 -12.7717461164 -10.1102180683 # HT + 1867 452 27 0.417 6.72856257866 -12.7717461164 -10.1102180683 # HT + 1868 453 28 -0.834 5.02230774355 -10.8944232307 -10.1102180683 # OT + 1869 453 27 0.417 5.77925807082 -10.308540954 -10.1102180683 # HT + 1870 453 27 0.417 4.26535741629 -10.308540954 -10.1102180683 # HT + 1871 454 28 -0.834 5.02230774355 -13.357628393 -7.64701290592 # OT + 1872 454 27 0.417 5.77925807082 -12.7717461164 -7.64701290592 # HT + 1873 454 27 0.417 4.26535741629 -12.7717461164 -7.64701290592 # HT + 1874 455 28 -0.834 7.48551290592 -10.8944232307 -7.64701290592 # OT + 1875 455 27 0.417 8.24246323319 -10.308540954 -7.64701290592 # HT + 1876 455 27 0.417 6.72856257866 -10.308540954 -7.64701290592 # HT + 1877 456 28 -0.834 7.48551290592 -13.357628393 -5.18380774355 # OT + 1878 456 27 0.417 8.24246323319 -12.7717461164 -5.18380774355 # HT + 1879 456 27 0.417 6.72856257866 -12.7717461164 -5.18380774355 # HT + 1880 457 28 -0.834 5.02230774355 -10.8944232307 -5.18380774355 # OT + 1881 457 27 0.417 5.77925807082 -10.308540954 -5.18380774355 # HT + 1882 457 27 0.417 4.26535741629 -10.308540954 -5.18380774355 # HT + 1883 458 28 -0.834 5.02230774355 -13.357628393 -2.72060258118 # OT + 1884 458 27 0.417 5.77925807082 -12.7717461164 -2.72060258118 # HT + 1885 458 27 0.417 4.26535741629 -12.7717461164 -2.72060258118 # HT + 1886 459 28 -0.834 7.48551290592 -10.8944232307 -2.72060258118 # OT + 1887 459 27 0.417 8.24246323319 -10.308540954 -2.72060258118 # HT + 1888 459 27 0.417 6.72856257866 -10.308540954 -2.72060258118 # HT + 1889 460 28 -0.834 7.48551290592 -13.357628393 -0.257397418816 # OT + 1890 460 27 0.417 8.24246323319 -12.7717461164 -0.257397418816 # HT + 1891 460 27 0.417 6.72856257866 -12.7717461164 -0.257397418816 # HT + 1892 461 28 -0.834 5.02230774355 -13.357628393 2.20580774355 # OT + 1893 461 27 0.417 5.77925807082 -12.7717461164 2.20580774355 # HT + 1894 461 27 0.417 4.26535741629 -12.7717461164 2.20580774355 # HT + 1895 462 28 -0.834 7.48551290592 -10.8944232307 2.20580774355 # OT + 1896 462 27 0.417 8.24246323319 -10.308540954 2.20580774355 # HT + 1897 462 27 0.417 6.72856257866 -10.308540954 2.20580774355 # HT + 1898 463 28 -0.834 7.48551290592 -13.357628393 4.66901290592 # OT + 1899 463 27 0.417 8.24246323319 -12.7717461164 4.66901290592 # HT + 1900 463 27 0.417 6.72856257866 -12.7717461164 4.66901290592 # HT + 1901 464 28 -0.834 5.02230774355 -10.8944232307 4.66901290592 # OT + 1902 464 27 0.417 5.77925807082 -10.308540954 4.66901290592 # HT + 1903 464 27 0.417 4.26535741629 -10.308540954 4.66901290592 # HT + 1904 465 28 -0.834 5.02230774355 -13.357628393 7.13221806829 # OT + 1905 465 27 0.417 5.77925807082 -12.7717461164 7.13221806829 # HT + 1906 465 27 0.417 4.26535741629 -12.7717461164 7.13221806829 # HT + 1907 466 28 -0.834 7.48551290592 -10.8944232307 7.13221806829 # OT + 1908 466 27 0.417 8.24246323319 -10.308540954 7.13221806829 # HT + 1909 466 27 0.417 6.72856257866 -10.308540954 7.13221806829 # HT + 1910 467 28 -0.834 7.48551290592 -13.357628393 9.59542323066 # OT + 1911 467 27 0.417 8.24246323319 -12.7717461164 9.59542323066 # HT + 1912 467 27 0.417 6.72856257866 -12.7717461164 9.59542323066 # HT + 1913 468 28 -0.834 5.02230774355 -10.8944232307 9.59542323066 # OT + 1914 468 27 0.417 5.77925807082 -10.308540954 9.59542323066 # HT + 1915 468 27 0.417 4.26535741629 -10.308540954 9.59542323066 # HT + 1916 469 28 -0.834 5.02230774355 -8.43121806829 -12.5734232307 # OT + 1917 469 27 0.417 5.77925807082 -7.84533579167 -12.5734232307 # HT + 1918 469 27 0.417 4.26535741629 -7.84533579167 -12.5734232307 # HT + 1919 470 28 -0.834 7.48551290592 -8.43121806829 -10.1102180683 # OT + 1920 470 27 0.417 8.24246323319 -7.84533579167 -10.1102180683 # HT + 1921 470 27 0.417 6.72856257866 -7.84533579167 -10.1102180683 # HT + 1922 471 28 -0.834 5.02230774355 -5.96801290592 -10.1102180683 # OT + 1923 471 27 0.417 5.77925807082 -5.3821306293 -10.1102180683 # HT + 1924 471 27 0.417 4.26535741629 -5.3821306293 -10.1102180683 # HT + 1925 472 28 -0.834 5.02230774355 -8.43121806829 -7.64701290592 # OT + 1926 472 27 0.417 5.77925807082 -7.84533579167 -7.64701290592 # HT + 1927 472 27 0.417 4.26535741629 -7.84533579167 -7.64701290592 # HT + 1928 473 28 -0.834 7.48551290592 -8.43121806829 9.59542323066 # OT + 1929 473 27 0.417 8.24246323319 -7.84533579167 9.59542323066 # HT + 1930 473 27 0.417 6.72856257866 -7.84533579167 9.59542323066 # HT + 1931 474 28 -0.834 5.02230774355 -1.04160258118 9.59542323066 # OT + 1932 474 27 0.417 5.77925807082 -0.455720304566 9.59542323066 # HT + 1933 474 27 0.417 4.26535741629 -0.455720304566 9.59542323066 # HT + 1934 475 28 -0.834 5.02230774355 1.42160258118 -12.5734232307 # OT + 1935 475 27 0.417 5.77925807082 2.0074848578 -12.5734232307 # HT + 1936 475 27 0.417 4.26535741629 2.0074848578 -12.5734232307 # HT + 1937 476 28 -0.834 7.48551290592 3.88480774355 -12.5734232307 # OT + 1938 476 27 0.417 8.24246323319 4.47069002017 -12.5734232307 # HT + 1939 476 27 0.417 6.72856257866 4.47069002017 -12.5734232307 # HT + 1940 477 28 -0.834 7.48551290592 1.42160258118 9.59542323066 # OT + 1941 477 27 0.417 8.24246323319 2.0074848578 9.59542323066 # HT + 1942 477 27 0.417 6.72856257866 2.0074848578 9.59542323066 # HT + 1943 478 28 -0.834 5.02230774355 6.34801290592 -12.5734232307 # OT + 1944 478 27 0.417 5.77925807082 6.93389518254 -12.5734232307 # HT + 1945 478 27 0.417 4.26535741629 6.93389518254 -12.5734232307 # HT + 1946 479 28 -0.834 7.48551290592 8.81121806829 -12.5734232307 # OT + 1947 479 27 0.417 8.24246323319 9.39710034491 -12.5734232307 # HT + 1948 479 27 0.417 6.72856257866 9.39710034491 -12.5734232307 # HT + 1949 480 28 -0.834 7.48551290592 6.34801290592 -10.1102180683 # OT + 1950 480 27 0.417 8.24246323319 6.93389518254 -10.1102180683 # HT + 1951 480 27 0.417 6.72856257866 6.93389518254 -10.1102180683 # HT + 1952 481 28 -0.834 5.02230774355 8.81121806829 -10.1102180683 # OT + 1953 481 27 0.417 5.77925807082 9.39710034491 -10.1102180683 # HT + 1954 481 27 0.417 4.26535741629 9.39710034491 -10.1102180683 # HT + 1955 482 28 -0.834 7.48551290592 8.81121806829 -7.64701290592 # OT + 1956 482 27 0.417 8.24246323319 9.39710034491 -7.64701290592 # HT + 1957 482 27 0.417 6.72856257866 9.39710034491 -7.64701290592 # HT + 1958 483 28 -0.834 7.48551290592 6.34801290592 9.59542323066 # OT + 1959 483 27 0.417 8.24246323319 6.93389518254 9.59542323066 # HT + 1960 483 27 0.417 6.72856257866 6.93389518254 9.59542323066 # HT + 1961 484 28 -0.834 5.02230774355 8.81121806829 9.59542323066 # OT + 1962 484 27 0.417 5.77925807082 9.39710034491 9.59542323066 # HT + 1963 484 27 0.417 4.26535741629 9.39710034491 9.59542323066 # HT + 1964 485 28 -0.834 5.02230774355 11.2744232307 -12.5734232307 # OT + 1965 485 27 0.417 5.77925807082 11.8603055073 -12.5734232307 # HT + 1966 485 27 0.417 4.26535741629 11.8603055073 -12.5734232307 # HT + 1967 486 28 -0.834 7.48551290592 13.737628393 -12.5734232307 # OT + 1968 486 27 0.417 8.24246323319 14.3235106696 -12.5734232307 # HT + 1969 486 27 0.417 6.72856257866 14.3235106696 -12.5734232307 # HT + 1970 487 28 -0.834 7.48551290592 11.2744232307 -10.1102180683 # OT + 1971 487 27 0.417 8.24246323319 11.8603055073 -10.1102180683 # HT + 1972 487 27 0.417 6.72856257866 11.8603055073 -10.1102180683 # HT + 1973 488 28 -0.834 5.02230774355 13.737628393 -10.1102180683 # OT + 1974 488 27 0.417 5.77925807082 14.3235106696 -10.1102180683 # HT + 1975 488 27 0.417 4.26535741629 14.3235106696 -10.1102180683 # HT + 1976 489 28 -0.834 5.02230774355 11.2744232307 -7.64701290592 # OT + 1977 489 27 0.417 5.77925807082 11.8603055073 -7.64701290592 # HT + 1978 489 27 0.417 4.26535741629 11.8603055073 -7.64701290592 # HT + 1979 490 28 -0.834 7.48551290592 13.737628393 -7.64701290592 # OT + 1980 490 27 0.417 8.24246323319 14.3235106696 -7.64701290592 # HT + 1981 490 27 0.417 6.72856257866 14.3235106696 -7.64701290592 # HT + 1982 491 28 -0.834 7.48551290592 11.2744232307 -5.18380774355 # OT + 1983 491 27 0.417 8.24246323319 11.8603055073 -5.18380774355 # HT + 1984 491 27 0.417 6.72856257866 11.8603055073 -5.18380774355 # HT + 1985 492 28 -0.834 5.02230774355 13.737628393 -5.18380774355 # OT + 1986 492 27 0.417 5.77925807082 14.3235106696 -5.18380774355 # HT + 1987 492 27 0.417 4.26535741629 14.3235106696 -5.18380774355 # HT + 1988 493 28 -0.834 5.02230774355 11.2744232307 -2.72060258118 # OT + 1989 493 27 0.417 5.77925807082 11.8603055073 -2.72060258118 # HT + 1990 493 27 0.417 4.26535741629 11.8603055073 -2.72060258118 # HT + 1991 494 28 -0.834 7.48551290592 13.737628393 -2.72060258118 # OT + 1992 494 27 0.417 8.24246323319 14.3235106696 -2.72060258118 # HT + 1993 494 27 0.417 6.72856257866 14.3235106696 -2.72060258118 # HT + 1994 495 28 -0.834 7.48551290592 13.737628393 2.20580774355 # OT + 1995 495 27 0.417 8.24246323319 14.3235106696 2.20580774355 # HT + 1996 495 27 0.417 6.72856257866 14.3235106696 2.20580774355 # HT + 1997 496 28 -0.834 5.02230774355 13.737628393 4.66901290592 # OT + 1998 496 27 0.417 5.77925807082 14.3235106696 4.66901290592 # HT + 1999 496 27 0.417 4.26535741629 14.3235106696 4.66901290592 # HT + 2000 497 28 -0.834 7.48551290592 13.737628393 7.13221806829 # OT + 2001 497 27 0.417 8.24246323319 14.3235106696 7.13221806829 # HT + 2002 497 27 0.417 6.72856257866 14.3235106696 7.13221806829 # HT + 2003 498 28 -0.834 7.48551290592 11.2744232307 9.59542323066 # OT + 2004 498 27 0.417 8.24246323319 11.8603055073 9.59542323066 # HT + 2005 498 27 0.417 6.72856257866 11.8603055073 9.59542323066 # HT + 2006 499 28 -0.834 5.02230774355 13.737628393 9.59542323066 # OT + 2007 499 27 0.417 5.77925807082 14.3235106696 9.59542323066 # HT + 2008 499 27 0.417 4.26535741629 14.3235106696 9.59542323066 # HT + 2009 500 28 -0.834 9.94871806829 -13.357628393 -12.5734232307 # OT + 2010 500 27 0.417 10.7056683956 -12.7717461164 -12.5734232307 # HT + 2011 500 27 0.417 9.19176774103 -12.7717461164 -12.5734232307 # HT + 2012 501 28 -0.834 12.4119232307 -10.8944232307 -12.5734232307 # OT + 2013 501 27 0.417 13.1688735579 -10.308540954 -12.5734232307 # HT + 2014 501 27 0.417 11.6549729034 -10.308540954 -12.5734232307 # HT + 2015 502 28 -0.834 12.4119232307 -13.357628393 -10.1102180683 # OT + 2016 502 27 0.417 13.1688735579 -12.7717461164 -10.1102180683 # HT + 2017 502 27 0.417 11.6549729034 -12.7717461164 -10.1102180683 # HT + 2018 503 28 -0.834 9.94871806829 -10.8944232307 -10.1102180683 # OT + 2019 503 27 0.417 10.7056683956 -10.308540954 -10.1102180683 # HT + 2020 503 27 0.417 9.19176774103 -10.308540954 -10.1102180683 # HT + 2021 504 28 -0.834 9.94871806829 -13.357628393 -7.64701290592 # OT + 2022 504 27 0.417 10.7056683956 -12.7717461164 -7.64701290592 # HT + 2023 504 27 0.417 9.19176774103 -12.7717461164 -7.64701290592 # HT + 2024 505 28 -0.834 12.4119232307 -10.8944232307 -7.64701290592 # OT + 2025 505 27 0.417 13.1688735579 -10.308540954 -7.64701290592 # HT + 2026 505 27 0.417 11.6549729034 -10.308540954 -7.64701290592 # HT + 2027 506 28 -0.834 12.4119232307 -13.357628393 -5.18380774355 # OT + 2028 506 27 0.417 13.1688735579 -12.7717461164 -5.18380774355 # HT + 2029 506 27 0.417 11.6549729034 -12.7717461164 -5.18380774355 # HT + 2030 507 28 -0.834 9.94871806829 -10.8944232307 -5.18380774355 # OT + 2031 507 27 0.417 10.7056683956 -10.308540954 -5.18380774355 # HT + 2032 507 27 0.417 9.19176774103 -10.308540954 -5.18380774355 # HT + 2033 508 28 -0.834 9.94871806829 -13.357628393 -2.72060258118 # OT + 2034 508 27 0.417 10.7056683956 -12.7717461164 -2.72060258118 # HT + 2035 508 27 0.417 9.19176774103 -12.7717461164 -2.72060258118 # HT + 2036 509 28 -0.834 12.4119232307 -10.8944232307 -2.72060258118 # OT + 2037 509 27 0.417 13.1688735579 -10.308540954 -2.72060258118 # HT + 2038 509 27 0.417 11.6549729034 -10.308540954 -2.72060258118 # HT + 2039 510 28 -0.834 12.4119232307 -13.357628393 -0.257397418816 # OT + 2040 510 27 0.417 13.1688735579 -12.7717461164 -0.257397418816 # HT + 2041 510 27 0.417 11.6549729034 -12.7717461164 -0.257397418816 # HT + 2042 511 28 -0.834 9.94871806829 -10.8944232307 -0.257397418816 # OT + 2043 511 27 0.417 10.7056683956 -10.308540954 -0.257397418816 # HT + 2044 511 27 0.417 9.19176774103 -10.308540954 -0.257397418816 # HT + 2045 512 28 -0.834 9.94871806829 -13.357628393 2.20580774355 # OT + 2046 512 27 0.417 10.7056683956 -12.7717461164 2.20580774355 # HT + 2047 512 27 0.417 9.19176774103 -12.7717461164 2.20580774355 # HT + 2048 513 28 -0.834 12.4119232307 -10.8944232307 2.20580774355 # OT + 2049 513 27 0.417 13.1688735579 -10.308540954 2.20580774355 # HT + 2050 513 27 0.417 11.6549729034 -10.308540954 2.20580774355 # HT + 2051 514 28 -0.834 12.4119232307 -13.357628393 4.66901290592 # OT + 2052 514 27 0.417 13.1688735579 -12.7717461164 4.66901290592 # HT + 2053 514 27 0.417 11.6549729034 -12.7717461164 4.66901290592 # HT + 2054 515 28 -0.834 9.94871806829 -10.8944232307 4.66901290592 # OT + 2055 515 27 0.417 10.7056683956 -10.308540954 4.66901290592 # HT + 2056 515 27 0.417 9.19176774103 -10.308540954 4.66901290592 # HT + 2057 516 28 -0.834 9.94871806829 -13.357628393 7.13221806829 # OT + 2058 516 27 0.417 10.7056683956 -12.7717461164 7.13221806829 # HT + 2059 516 27 0.417 9.19176774103 -12.7717461164 7.13221806829 # HT + 2060 517 28 -0.834 12.4119232307 -10.8944232307 7.13221806829 # OT + 2061 517 27 0.417 13.1688735579 -10.308540954 7.13221806829 # HT + 2062 517 27 0.417 11.6549729034 -10.308540954 7.13221806829 # HT + 2063 518 28 -0.834 12.4119232307 -13.357628393 9.59542323066 # OT + 2064 518 27 0.417 13.1688735579 -12.7717461164 9.59542323066 # HT + 2065 518 27 0.417 11.6549729034 -12.7717461164 9.59542323066 # HT + 2066 519 28 -0.834 9.94871806829 -10.8944232307 9.59542323066 # OT + 2067 519 27 0.417 10.7056683956 -10.308540954 9.59542323066 # HT + 2068 519 27 0.417 9.19176774103 -10.308540954 9.59542323066 # HT + 2069 520 28 -0.834 9.94871806829 -8.43121806829 -12.5734232307 # OT + 2070 520 27 0.417 10.7056683956 -7.84533579167 -12.5734232307 # HT + 2071 520 27 0.417 9.19176774103 -7.84533579167 -12.5734232307 # HT + 2072 521 28 -0.834 12.4119232307 -5.96801290592 -12.5734232307 # 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HT OT - 1877 49 2380 2382 # HT OT - 1878 49 2383 2384 # HT OT - 1879 49 2383 2385 # HT OT - 1880 49 2386 2387 # HT OT - 1881 49 2386 2388 # HT OT - 1882 49 2389 2390 # HT OT - 1883 49 2389 2391 # HT OT - 1884 49 2392 2393 # HT OT - 1885 49 2392 2394 # HT OT - 1886 49 2395 2396 # HT OT - 1887 49 2395 2397 # HT OT - 1888 49 2398 2399 # HT OT - 1889 49 2398 2400 # HT OT - 1890 49 2401 2402 # HT OT - 1891 49 2401 2403 # HT OT - 1892 49 2404 2405 # HT OT - 1893 49 2404 2406 # HT OT - 1894 49 2407 2408 # HT OT - 1895 49 2407 2409 # HT OT - 1896 49 2410 2411 # HT OT - 1897 49 2410 2412 # HT OT - 1898 49 2413 2414 # HT OT - 1899 49 2413 2415 # HT OT - 1900 49 2416 2417 # HT OT - 1901 49 2416 2418 # HT OT - 1902 49 2419 2420 # HT OT - 1903 49 2419 2421 # HT OT - 1904 49 2422 2423 # HT OT - 1905 49 2422 2424 # HT OT - 1906 49 2425 2426 # HT OT - 1907 49 2425 2427 # HT OT - 1908 49 2428 2429 # HT OT - 1909 49 2428 2430 # HT OT - 1910 49 2431 2432 # HT OT - 1911 49 2431 2433 # HT OT - 1912 49 2434 2435 # HT OT - 1913 49 2434 2436 # HT OT - 1914 49 2437 2438 # HT OT - 1915 49 2437 2439 # HT OT - 1916 49 2440 2441 # HT OT - 1917 49 2440 2442 # HT OT - 1918 49 2443 2444 # HT OT - 1919 49 2443 2445 # HT OT - 1920 49 2446 2447 # HT OT - 1921 49 2446 2448 # HT OT - 1922 49 2449 2450 # HT OT - 1923 49 2449 2451 # HT OT - 1924 49 2452 2453 # HT OT - 1925 49 2452 2454 # HT OT - 1926 49 2455 2456 # HT OT - 1927 49 2455 2457 # HT OT - 1928 49 2458 2459 # HT OT - 1929 49 2458 2460 # HT OT - 1930 49 2461 2462 # HT OT - 1931 49 2461 2463 # HT OT - 1932 49 2464 2465 # HT OT - 1933 49 2464 2466 # HT OT - 1934 49 2467 2468 # HT OT - 1935 49 2467 2469 # HT OT - 1936 49 2470 2471 # HT OT - 1937 49 2470 2472 # HT OT - 1938 49 2473 2474 # HT OT - 1939 49 2473 2475 # HT OT - 1940 49 2476 2477 # HT OT - 1941 49 2476 2478 # HT OT - 1942 49 2479 2480 # HT OT - 1943 49 2479 2481 # HT OT - 1944 49 2482 2483 # HT OT - 1945 49 2482 2484 # HT OT - 1946 49 2485 2486 # HT OT - 1947 49 2485 2487 # HT OT - 1948 49 2488 2489 # 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HT OT + 1823 49 2300 2302 # HT OT + 1824 49 2303 2304 # HT OT + 1825 49 2303 2305 # HT OT + 1826 49 2306 2307 # HT OT + 1827 49 2306 2308 # HT OT + 1828 49 2309 2310 # HT OT + 1829 49 2309 2311 # HT OT + 1830 49 2312 2313 # HT OT + 1831 49 2312 2314 # HT OT + 1832 49 2315 2316 # HT OT + 1833 49 2315 2317 # HT OT + 1834 49 2318 2319 # HT OT + 1835 49 2318 2320 # HT OT + 1836 49 2321 2322 # HT OT + 1837 49 2321 2323 # HT OT + 1838 49 2324 2325 # HT OT + 1839 49 2324 2326 # HT OT + 1840 49 2327 2328 # HT OT + 1841 49 2327 2329 # HT OT + 1842 49 2330 2331 # HT OT + 1843 49 2330 2332 # HT OT + 1844 49 2333 2334 # HT OT + 1845 49 2333 2335 # HT OT + 1846 49 2336 2337 # HT OT + 1847 49 2336 2338 # HT OT + 1848 49 2339 2340 # HT OT + 1849 49 2339 2341 # HT OT + 1850 49 2342 2343 # HT OT + 1851 49 2342 2344 # HT OT + 1852 49 2345 2346 # HT OT + 1853 49 2345 2347 # HT OT + 1854 49 2348 2349 # HT OT + 1855 49 2348 2350 # HT OT + 1856 49 2351 2352 # HT OT + 1857 49 2351 2353 # HT OT + 1858 49 2354 2355 # HT OT + 1859 49 2354 2356 # HT OT + 1860 49 2357 2358 # HT OT + 1861 49 2357 2359 # HT OT + 1862 49 2360 2361 # HT OT + 1863 49 2360 2362 # HT OT + 1864 49 2363 2364 # HT OT + 1865 49 2363 2365 # HT OT + 1866 49 2366 2367 # HT OT + 1867 49 2366 2368 # HT OT + 1868 49 2369 2370 # HT OT + 1869 49 2369 2371 # HT OT + 1870 49 2372 2373 # HT OT + 1871 49 2372 2374 # HT OT + 1872 49 2375 2376 # HT OT + 1873 49 2375 2377 # HT OT + 1874 49 2378 2379 # HT OT + 1875 49 2378 2380 # HT OT + 1876 49 2381 2382 # HT OT + 1877 49 2381 2383 # HT OT + 1878 49 2384 2385 # HT OT + 1879 49 2384 2386 # HT OT + 1880 49 2387 2388 # HT OT + 1881 49 2387 2389 # HT OT + 1882 49 2390 2391 # HT OT + 1883 49 2390 2392 # HT OT + 1884 49 2393 2394 # HT OT + 1885 49 2393 2395 # HT OT + 1886 49 2396 2397 # HT OT + 1887 49 2396 2398 # HT OT + 1888 49 2399 2400 # HT OT + 1889 49 2399 2401 # HT OT + 1890 49 2402 2403 # HT OT + 1891 49 2402 2404 # HT OT + 1892 49 2405 2406 # HT OT + 1893 49 2405 2407 # HT OT + 1894 49 2408 2409 # HT OT + 1895 49 2408 2410 # HT OT + 1896 49 2411 2412 # HT OT + 1897 49 2411 2413 # HT OT + 1898 49 2414 2415 # HT OT + 1899 49 2414 2416 # HT OT + 1900 49 2417 2418 # HT OT + 1901 49 2417 2419 # HT OT + 1902 49 2420 2421 # HT OT + 1903 49 2420 2422 # HT OT + 1904 49 2423 2424 # HT OT + 1905 49 2423 2425 # HT OT + 1906 49 2426 2427 # HT OT + 1907 49 2426 2428 # HT OT + 1908 49 2429 2430 # HT OT + 1909 49 2429 2431 # HT OT + 1910 49 2432 2433 # HT OT + 1911 49 2432 2434 # HT OT + 1912 49 2435 2436 # HT OT + 1913 49 2435 2437 # HT OT + 1914 49 2438 2439 # HT OT + 1915 49 2438 2440 # HT OT + 1916 49 2441 2442 # HT OT + 1917 49 2441 2443 # HT OT + 1918 49 2444 2445 # HT OT + 1919 49 2444 2446 # HT OT + 1920 49 2447 2448 # HT OT + 1921 49 2447 2449 # HT OT + 1922 49 2450 2451 # HT OT + 1923 49 2450 2452 # HT OT + 1924 49 2453 2454 # HT OT + 1925 49 2453 2455 # HT OT + 1926 49 2456 2457 # HT OT + 1927 49 2456 2458 # HT OT + 1928 49 2459 2460 # HT OT + 1929 49 2459 2461 # HT OT + 1930 49 2462 2463 # HT OT + 1931 49 2462 2464 # HT OT + 1932 49 2465 2466 # HT OT + 1933 49 2465 2467 # HT OT + 1934 49 2468 2469 # HT OT + 1935 49 2468 2470 # HT OT + 1936 49 2471 2472 # HT OT + 1937 49 2471 2473 # HT OT + 1938 49 2474 2475 # HT OT + 1939 49 2474 2476 # HT OT + 1940 49 2477 2478 # HT OT + 1941 49 2477 2479 # HT OT + 1942 49 2480 2481 # HT OT + 1943 49 2480 2482 # HT OT + 1944 49 2483 2484 # HT OT + 1945 49 2483 2485 # HT OT + 1946 49 2486 2487 # HT OT + 1947 49 2486 2488 # HT OT + 1948 49 2489 2490 # HT OT + 1949 49 2489 2491 # HT OT + 1950 49 2492 2493 # HT OT + 1951 49 2492 2494 # HT OT + 1952 49 2495 2496 # HT OT + 1953 49 2495 2497 # HT OT 1954 49 2498 2499 # HT OT 1955 49 2498 2500 # HT OT 1956 49 2501 2502 # HT OT @@ -6831,542 +6832,542 @@ Angles 1559 112 878 877 879 # HT OT HT 1560 112 881 880 882 # HT OT HT 1561 112 884 883 885 # HT OT HT - 1562 112 887 886 888 # HT OT HT - 1563 112 890 889 891 # HT OT HT - 1564 112 893 892 894 # HT OT HT - 1565 112 896 895 897 # HT OT HT - 1566 112 899 898 900 # HT OT HT - 1567 112 902 901 903 # HT OT HT - 1568 112 905 904 906 # HT OT HT - 1569 112 908 907 909 # HT OT HT - 1570 112 911 910 912 # HT OT HT - 1571 112 914 913 915 # HT OT HT - 1572 112 917 916 918 # HT OT HT - 1573 112 920 919 921 # HT OT HT - 1574 112 923 922 924 # HT OT HT - 1575 112 926 925 927 # HT OT HT - 1576 112 929 928 930 # HT OT HT - 1577 112 932 931 933 # HT OT HT - 1578 112 935 934 936 # HT OT HT - 1579 112 938 937 939 # HT OT HT - 1580 112 941 940 942 # HT OT HT - 1581 112 944 943 945 # HT OT HT - 1582 112 947 946 948 # HT OT HT - 1583 112 950 949 951 # HT OT HT - 1584 112 953 952 954 # HT OT HT - 1585 112 956 955 957 # HT OT HT - 1586 112 959 958 960 # HT OT HT - 1587 112 962 961 963 # HT OT HT - 1588 112 965 964 966 # HT OT HT - 1589 112 968 967 969 # HT OT HT - 1590 112 971 970 972 # HT OT HT - 1591 112 974 973 975 # HT OT HT - 1592 112 977 976 978 # HT OT HT - 1593 112 980 979 981 # HT OT HT - 1594 112 983 982 984 # HT OT HT - 1595 112 986 985 987 # HT OT HT - 1596 112 989 988 990 # HT OT HT - 1597 112 992 991 993 # HT OT HT - 1598 112 995 994 996 # HT OT HT - 1599 112 998 997 999 # HT OT HT - 1600 112 1001 1000 1002 # HT OT HT - 1601 112 1004 1003 1005 # HT OT HT - 1602 112 1007 1006 1008 # HT OT HT - 1603 112 1010 1009 1011 # HT OT HT - 1604 112 1013 1012 1014 # HT OT HT - 1605 112 1016 1015 1017 # HT OT HT - 1606 112 1019 1018 1020 # HT OT HT - 1607 112 1022 1021 1023 # HT OT HT - 1608 112 1025 1024 1026 # HT OT HT - 1609 112 1028 1027 1029 # HT OT HT - 1610 112 1031 1030 1032 # HT OT HT - 1611 112 1034 1033 1035 # HT OT HT - 1612 112 1037 1036 1038 # HT OT HT - 1613 112 1040 1039 1041 # HT OT HT - 1614 112 1043 1042 1044 # HT OT HT - 1615 112 1046 1045 1047 # HT OT HT - 1616 112 1049 1048 1050 # HT OT HT - 1617 112 1052 1051 1053 # HT OT HT - 1618 112 1055 1054 1056 # HT OT HT - 1619 112 1058 1057 1059 # HT OT HT - 1620 112 1061 1060 1062 # HT OT HT - 1621 112 1064 1063 1065 # HT OT HT - 1622 112 1067 1066 1068 # HT OT HT - 1623 112 1070 1069 1071 # HT OT HT - 1624 112 1073 1072 1074 # HT OT HT - 1625 112 1076 1075 1077 # HT OT HT - 1626 112 1079 1078 1080 # HT OT HT - 1627 112 1082 1081 1083 # HT OT HT - 1628 112 1085 1084 1086 # HT OT HT - 1629 112 1088 1087 1089 # HT OT HT - 1630 112 1091 1090 1092 # HT OT HT - 1631 112 1094 1093 1095 # HT OT HT - 1632 112 1097 1096 1098 # HT OT HT - 1633 112 1100 1099 1101 # HT OT HT - 1634 112 1103 1102 1104 # HT OT HT - 1635 112 1106 1105 1107 # HT OT HT - 1636 112 1109 1108 1110 # HT OT HT - 1637 112 1112 1111 1113 # HT OT HT - 1638 112 1115 1114 1116 # HT OT HT - 1639 112 1118 1117 1119 # HT OT HT - 1640 112 1121 1120 1122 # HT OT HT - 1641 112 1124 1123 1125 # HT OT HT - 1642 112 1127 1126 1128 # HT OT HT - 1643 112 1130 1129 1131 # HT OT HT - 1644 112 1133 1132 1134 # HT OT HT - 1645 112 1136 1135 1137 # HT OT HT - 1646 112 1139 1138 1140 # HT OT HT - 1647 112 1142 1141 1143 # HT OT HT - 1648 112 1145 1144 1146 # HT OT HT - 1649 112 1148 1147 1149 # HT OT HT - 1650 112 1151 1150 1152 # HT OT HT - 1651 112 1154 1153 1155 # HT OT HT - 1652 112 1157 1156 1158 # HT OT HT - 1653 112 1160 1159 1161 # HT OT HT - 1654 112 1163 1162 1164 # HT OT HT - 1655 112 1166 1165 1167 # HT OT HT - 1656 112 1169 1168 1170 # HT OT HT - 1657 112 1172 1171 1173 # HT OT HT - 1658 112 1175 1174 1176 # HT OT HT - 1659 112 1178 1177 1179 # HT OT HT - 1660 112 1181 1180 1182 # HT OT HT - 1661 112 1184 1183 1185 # HT OT HT - 1662 112 1187 1186 1188 # HT OT HT - 1663 112 1190 1189 1191 # HT OT HT - 1664 112 1193 1192 1194 # HT OT HT - 1665 112 1196 1195 1197 # HT OT HT - 1666 112 1199 1198 1200 # HT OT HT - 1667 112 1202 1201 1203 # HT OT HT - 1668 112 1205 1204 1206 # HT OT HT - 1669 112 1208 1207 1209 # HT OT HT - 1670 112 1211 1210 1212 # HT OT HT - 1671 112 1214 1213 1215 # HT OT HT - 1672 112 1217 1216 1218 # HT OT HT - 1673 112 1220 1219 1221 # HT OT HT - 1674 112 1223 1222 1224 # HT OT HT - 1675 112 1226 1225 1227 # HT OT HT - 1676 112 1229 1228 1230 # HT OT HT - 1677 112 1232 1231 1233 # HT OT HT - 1678 112 1235 1234 1236 # HT OT HT - 1679 112 1238 1237 1239 # HT OT HT - 1680 112 1241 1240 1242 # HT OT HT - 1681 112 1244 1243 1245 # HT OT HT - 1682 112 1247 1246 1248 # HT OT HT - 1683 112 1250 1249 1251 # HT OT HT - 1684 112 1253 1252 1254 # HT OT HT - 1685 112 1256 1255 1257 # HT OT HT - 1686 112 1259 1258 1260 # HT OT HT - 1687 112 1262 1261 1263 # HT OT HT - 1688 112 1265 1264 1266 # HT OT HT - 1689 112 1268 1267 1269 # HT OT HT - 1690 112 1271 1270 1272 # HT OT HT - 1691 112 1274 1273 1275 # HT OT HT - 1692 112 1277 1276 1278 # HT OT HT - 1693 112 1280 1279 1281 # HT OT HT - 1694 112 1283 1282 1284 # HT OT HT - 1695 112 1286 1285 1287 # HT OT HT - 1696 112 1289 1288 1290 # HT OT HT - 1697 112 1292 1291 1293 # HT OT HT - 1698 112 1295 1294 1296 # HT OT HT - 1699 112 1298 1297 1299 # HT OT HT - 1700 112 1301 1300 1302 # HT OT HT - 1701 112 1304 1303 1305 # HT OT HT - 1702 112 1307 1306 1308 # HT OT HT - 1703 112 1310 1309 1311 # HT OT HT - 1704 112 1313 1312 1314 # HT OT HT - 1705 112 1316 1315 1317 # HT OT HT - 1706 112 1319 1318 1320 # HT OT HT - 1707 112 1322 1321 1323 # HT OT HT - 1708 112 1325 1324 1326 # HT OT HT - 1709 112 1328 1327 1329 # HT OT HT - 1710 112 1331 1330 1332 # HT OT HT - 1711 112 1334 1333 1335 # HT OT HT - 1712 112 1337 1336 1338 # HT OT HT - 1713 112 1340 1339 1341 # HT OT HT - 1714 112 1343 1342 1344 # HT OT HT - 1715 112 1346 1345 1347 # HT OT HT - 1716 112 1349 1348 1350 # HT OT HT - 1717 112 1352 1351 1353 # HT OT HT - 1718 112 1355 1354 1356 # HT OT HT - 1719 112 1358 1357 1359 # HT OT HT - 1720 112 1361 1360 1362 # HT OT HT - 1721 112 1364 1363 1365 # HT OT HT - 1722 112 1367 1366 1368 # HT OT HT - 1723 112 1370 1369 1371 # HT OT HT - 1724 112 1373 1372 1374 # HT OT HT - 1725 112 1376 1375 1377 # HT OT HT - 1726 112 1379 1378 1380 # HT OT HT - 1727 112 1382 1381 1383 # HT OT HT - 1728 112 1385 1384 1386 # HT OT HT - 1729 112 1388 1387 1389 # HT OT HT - 1730 112 1391 1390 1392 # HT OT HT - 1731 112 1394 1393 1395 # HT OT HT - 1732 112 1397 1396 1398 # HT OT HT - 1733 112 1400 1399 1401 # HT OT HT - 1734 112 1403 1402 1404 # HT OT HT - 1735 112 1406 1405 1407 # HT OT HT - 1736 112 1409 1408 1410 # HT OT HT - 1737 112 1412 1411 1413 # HT OT HT - 1738 112 1415 1414 1416 # HT OT HT - 1739 112 1418 1417 1419 # HT OT HT - 1740 112 1421 1420 1422 # HT OT HT - 1741 112 1424 1423 1425 # HT OT HT - 1742 112 1427 1426 1428 # HT OT HT - 1743 112 1430 1429 1431 # HT OT HT - 1744 112 1433 1432 1434 # HT OT HT - 1745 112 1436 1435 1437 # HT OT HT - 1746 112 1439 1438 1440 # HT OT HT - 1747 112 1442 1441 1443 # HT OT HT - 1748 112 1445 1444 1446 # HT OT HT - 1749 112 1448 1447 1449 # HT OT HT - 1750 112 1451 1450 1452 # HT OT HT - 1751 112 1454 1453 1455 # HT OT HT - 1752 112 1457 1456 1458 # HT OT HT - 1753 112 1460 1459 1461 # HT OT HT - 1754 112 1463 1462 1464 # HT OT HT - 1755 112 1466 1465 1467 # HT OT HT - 1756 112 1469 1468 1470 # HT OT HT - 1757 112 1472 1471 1473 # HT OT HT - 1758 112 1475 1474 1476 # HT OT HT - 1759 112 1478 1477 1479 # HT OT HT - 1760 112 1481 1480 1482 # HT OT HT - 1761 112 1484 1483 1485 # HT OT HT - 1762 112 1487 1486 1488 # HT OT HT - 1763 112 1490 1489 1491 # HT OT HT - 1764 112 1493 1492 1494 # HT OT HT - 1765 112 1496 1495 1497 # HT OT HT - 1766 112 1499 1498 1500 # HT OT HT - 1767 112 1502 1501 1503 # HT OT HT - 1768 112 1505 1504 1506 # HT OT HT - 1769 112 1508 1507 1509 # HT OT HT - 1770 112 1511 1510 1512 # HT OT HT - 1771 112 1514 1513 1515 # HT OT HT - 1772 112 1517 1516 1518 # HT OT HT - 1773 112 1520 1519 1521 # HT OT HT - 1774 112 1523 1522 1524 # HT OT HT - 1775 112 1526 1525 1527 # HT OT HT - 1776 112 1530 1529 1531 # HT OT HT - 1777 112 1533 1532 1534 # HT OT HT - 1778 112 1536 1535 1537 # HT OT HT - 1779 112 1539 1538 1540 # HT OT HT - 1780 112 1542 1541 1543 # HT OT HT - 1781 112 1545 1544 1546 # HT OT HT - 1782 112 1548 1547 1549 # HT OT HT - 1783 112 1551 1550 1552 # HT OT HT - 1784 112 1554 1553 1555 # HT OT HT - 1785 112 1557 1556 1558 # HT OT HT - 1786 112 1560 1559 1561 # HT OT HT - 1787 112 1563 1562 1564 # HT OT HT - 1788 112 1566 1565 1567 # HT OT HT - 1789 112 1569 1568 1570 # HT OT HT - 1790 112 1572 1571 1573 # HT OT HT - 1791 112 1575 1574 1576 # HT OT HT - 1792 112 1578 1577 1579 # HT OT HT - 1793 112 1581 1580 1582 # HT OT HT - 1794 112 1584 1583 1585 # HT OT HT - 1795 112 1587 1586 1588 # HT OT HT - 1796 112 1590 1589 1591 # HT OT HT - 1797 112 1593 1592 1594 # HT OT HT - 1798 112 1596 1595 1597 # HT OT HT - 1799 112 1599 1598 1600 # HT OT HT - 1800 112 1602 1601 1603 # HT OT HT - 1801 112 1605 1604 1606 # HT OT HT - 1802 112 1608 1607 1609 # HT OT HT - 1803 112 1611 1610 1612 # HT OT HT - 1804 112 1614 1613 1615 # HT OT HT - 1805 112 1617 1616 1618 # HT OT HT - 1806 112 1620 1619 1621 # HT OT HT - 1807 112 1623 1622 1624 # HT OT HT - 1808 112 1626 1625 1627 # HT OT HT - 1809 112 1629 1628 1630 # HT OT HT - 1810 112 1632 1631 1633 # HT OT HT - 1811 112 1635 1634 1636 # HT OT HT - 1812 112 1638 1637 1639 # HT OT HT - 1813 112 1641 1640 1642 # HT OT HT - 1814 112 1644 1643 1645 # HT OT HT - 1815 112 1647 1646 1648 # HT OT HT - 1816 112 1650 1649 1651 # HT OT HT - 1817 112 1653 1652 1654 # HT OT HT - 1818 112 1656 1655 1657 # HT OT HT - 1819 112 1659 1658 1660 # HT OT HT - 1820 112 1662 1661 1663 # HT OT HT - 1821 112 1665 1664 1666 # HT OT HT - 1822 112 1668 1667 1669 # HT OT HT - 1823 112 1671 1670 1672 # HT OT HT - 1824 112 1674 1673 1675 # HT OT HT - 1825 112 1677 1676 1678 # HT OT HT - 1826 112 1680 1679 1681 # HT OT HT - 1827 112 1683 1682 1684 # HT OT HT - 1828 112 1686 1685 1687 # HT OT HT - 1829 112 1689 1688 1690 # HT OT HT - 1830 112 1692 1691 1693 # HT OT HT - 1831 112 1695 1694 1696 # HT OT HT - 1832 112 1698 1697 1699 # HT OT HT - 1833 112 1701 1700 1702 # HT OT HT - 1834 112 1704 1703 1705 # HT OT HT - 1835 112 1707 1706 1708 # HT OT HT - 1836 112 1710 1709 1711 # HT OT HT - 1837 112 1713 1712 1714 # HT OT HT - 1838 112 1716 1715 1717 # HT OT HT - 1839 112 1719 1718 1720 # HT OT HT - 1840 112 1722 1721 1723 # HT OT HT - 1841 112 1725 1724 1726 # HT OT HT - 1842 112 1728 1727 1729 # HT OT HT - 1843 112 1731 1730 1732 # HT OT HT - 1844 112 1734 1733 1735 # HT OT HT - 1845 112 1737 1736 1738 # HT OT HT - 1846 112 1740 1739 1741 # HT OT HT - 1847 112 1743 1742 1744 # HT OT HT - 1848 112 1746 1745 1747 # HT OT HT - 1849 112 1749 1748 1750 # HT OT HT - 1850 112 1752 1751 1753 # HT OT HT - 1851 112 1755 1754 1756 # HT OT HT - 1852 112 1758 1757 1759 # HT OT HT - 1853 112 1761 1760 1762 # HT OT HT - 1854 112 1764 1763 1765 # HT OT HT - 1855 112 1767 1766 1768 # HT OT HT - 1856 112 1770 1769 1771 # HT OT HT - 1857 112 1773 1772 1774 # HT OT HT - 1858 112 1776 1775 1777 # HT OT HT - 1859 112 1779 1778 1780 # HT OT HT - 1860 112 1782 1781 1783 # HT OT HT - 1861 112 1785 1784 1786 # HT OT HT - 1862 112 1788 1787 1789 # HT OT HT - 1863 112 1791 1790 1792 # HT OT HT - 1864 112 1794 1793 1795 # HT OT HT - 1865 112 1797 1796 1798 # HT OT HT - 1866 112 1800 1799 1801 # HT OT HT - 1867 112 1803 1802 1804 # HT OT HT - 1868 112 1806 1805 1807 # HT OT HT - 1869 112 1809 1808 1810 # HT OT HT - 1870 112 1812 1811 1813 # HT OT HT - 1871 112 1815 1814 1816 # HT OT HT - 1872 112 1818 1817 1819 # HT OT HT - 1873 112 1821 1820 1822 # HT OT HT - 1874 112 1824 1823 1825 # HT OT HT - 1875 112 1827 1826 1828 # HT OT HT - 1876 112 1830 1829 1831 # HT OT HT - 1877 112 1833 1832 1834 # HT OT HT - 1878 112 1836 1835 1837 # HT OT HT - 1879 112 1839 1838 1840 # HT OT HT - 1880 112 1842 1841 1843 # HT OT HT - 1881 112 1845 1844 1846 # HT OT HT - 1882 112 1848 1847 1849 # HT OT HT - 1883 112 1851 1850 1852 # HT OT HT - 1884 112 1854 1853 1855 # HT OT HT - 1885 112 1857 1856 1858 # HT OT HT - 1886 112 1860 1859 1861 # HT OT HT - 1887 112 1863 1862 1864 # HT OT HT - 1888 112 1866 1865 1867 # HT OT HT - 1889 112 1869 1868 1870 # HT OT HT - 1890 112 1872 1871 1873 # HT OT HT - 1891 112 1875 1874 1876 # HT OT HT - 1892 112 1878 1877 1879 # HT OT HT - 1893 112 1881 1880 1882 # HT OT HT - 1894 112 1884 1883 1885 # HT OT HT - 1895 112 1887 1886 1888 # HT OT HT - 1896 112 1890 1889 1891 # HT OT HT - 1897 112 1893 1892 1894 # HT OT HT - 1898 112 1896 1895 1897 # HT OT HT - 1899 112 1899 1898 1900 # HT OT HT - 1900 112 1902 1901 1903 # HT OT HT - 1901 112 1905 1904 1906 # HT OT HT - 1902 112 1908 1907 1909 # HT OT HT - 1903 112 1911 1910 1912 # HT OT HT - 1904 112 1914 1913 1915 # HT OT HT - 1905 112 1917 1916 1918 # HT OT HT - 1906 112 1920 1919 1921 # HT OT HT - 1907 112 1923 1922 1924 # HT OT HT - 1908 112 1926 1925 1927 # HT OT HT - 1909 112 1929 1928 1930 # HT OT HT - 1910 112 1932 1931 1933 # HT OT HT - 1911 112 1935 1934 1936 # HT OT HT - 1912 112 1938 1937 1939 # HT OT HT - 1913 112 1941 1940 1942 # HT OT HT - 1914 112 1944 1943 1945 # HT OT HT - 1915 112 1947 1946 1948 # HT OT HT - 1916 112 1950 1949 1951 # HT OT HT - 1917 112 1953 1952 1954 # HT OT HT - 1918 112 1956 1955 1957 # HT OT HT - 1919 112 1959 1958 1960 # HT OT HT - 1920 112 1962 1961 1963 # HT OT HT - 1921 112 1965 1964 1966 # HT OT HT - 1922 112 1968 1967 1969 # HT OT HT - 1923 112 1971 1970 1972 # HT OT HT - 1924 112 1974 1973 1975 # HT OT HT - 1925 112 1977 1976 1978 # HT OT HT - 1926 112 1980 1979 1981 # HT OT HT - 1927 112 1983 1982 1984 # HT OT HT - 1928 112 1986 1985 1987 # HT OT HT - 1929 112 1989 1988 1990 # HT OT HT - 1930 112 1992 1991 1993 # HT OT HT - 1931 112 1995 1994 1996 # HT OT HT - 1932 112 1998 1997 1999 # HT OT HT - 1933 112 2001 2000 2002 # HT OT HT - 1934 112 2004 2003 2005 # HT OT HT - 1935 112 2008 2007 2009 # HT OT HT - 1936 112 2011 2010 2012 # HT OT HT - 1937 112 2014 2013 2015 # HT OT HT - 1938 112 2017 2016 2018 # HT OT HT - 1939 112 2020 2019 2021 # HT OT HT - 1940 112 2023 2022 2024 # HT OT HT - 1941 112 2026 2025 2027 # HT OT HT - 1942 112 2029 2028 2030 # HT OT HT - 1943 112 2032 2031 2033 # HT OT HT - 1944 112 2035 2034 2036 # HT OT HT - 1945 112 2038 2037 2039 # HT OT HT - 1946 112 2041 2040 2042 # HT OT HT - 1947 112 2044 2043 2045 # HT OT HT - 1948 112 2047 2046 2048 # HT OT HT - 1949 112 2050 2049 2051 # HT OT HT - 1950 112 2053 2052 2054 # HT OT HT - 1951 112 2056 2055 2057 # HT OT HT - 1952 112 2059 2058 2060 # HT OT HT - 1953 112 2062 2061 2063 # HT OT HT - 1954 112 2065 2064 2066 # HT OT HT - 1955 112 2068 2067 2069 # HT OT HT - 1956 112 2071 2070 2072 # HT OT HT - 1957 112 2074 2073 2075 # HT OT HT - 1958 112 2077 2076 2078 # HT OT HT - 1959 112 2080 2079 2081 # HT OT HT - 1960 112 2083 2082 2084 # HT OT HT - 1961 112 2086 2085 2087 # HT OT HT - 1962 112 2089 2088 2090 # HT OT HT - 1963 112 2092 2091 2093 # HT OT HT - 1964 112 2095 2094 2096 # HT OT HT - 1965 112 2098 2097 2099 # HT OT HT - 1966 112 2101 2100 2102 # HT OT HT - 1967 112 2104 2103 2105 # HT OT HT - 1968 112 2107 2106 2108 # HT OT HT - 1969 112 2110 2109 2111 # HT OT HT - 1970 112 2113 2112 2114 # HT OT HT - 1971 112 2116 2115 2117 # HT OT HT - 1972 112 2119 2118 2120 # HT OT HT - 1973 112 2122 2121 2123 # HT OT HT - 1974 112 2125 2124 2126 # HT OT HT - 1975 112 2128 2127 2129 # HT OT HT - 1976 112 2131 2130 2132 # HT OT HT - 1977 112 2134 2133 2135 # HT OT HT - 1978 112 2137 2136 2138 # HT OT HT - 1979 112 2140 2139 2141 # HT OT HT - 1980 112 2143 2142 2144 # HT OT HT - 1981 112 2146 2145 2147 # HT OT HT - 1982 112 2149 2148 2150 # HT OT HT - 1983 112 2152 2151 2153 # HT OT HT - 1984 112 2155 2154 2156 # HT OT HT - 1985 112 2158 2157 2159 # HT OT HT - 1986 112 2161 2160 2162 # HT OT HT - 1987 112 2164 2163 2165 # HT OT HT - 1988 112 2167 2166 2168 # HT OT HT - 1989 112 2170 2169 2171 # HT OT HT - 1990 112 2173 2172 2174 # HT OT HT - 1991 112 2176 2175 2177 # HT OT HT - 1992 112 2179 2178 2180 # HT OT HT - 1993 112 2182 2181 2183 # HT OT HT - 1994 112 2185 2184 2186 # HT OT HT - 1995 112 2188 2187 2189 # HT OT HT - 1996 112 2191 2190 2192 # HT OT HT - 1997 112 2194 2193 2195 # HT OT HT - 1998 112 2197 2196 2198 # HT OT HT - 1999 112 2200 2199 2201 # HT OT HT - 2000 112 2203 2202 2204 # HT OT HT - 2001 112 2206 2205 2207 # HT OT HT - 2002 112 2209 2208 2210 # HT OT HT - 2003 112 2212 2211 2213 # HT OT HT - 2004 112 2215 2214 2216 # HT OT HT - 2005 112 2218 2217 2219 # HT OT HT - 2006 112 2221 2220 2222 # HT OT HT - 2007 112 2224 2223 2225 # HT OT HT - 2008 112 2227 2226 2228 # HT OT HT - 2009 112 2230 2229 2231 # HT OT HT - 2010 112 2233 2232 2234 # HT OT HT - 2011 112 2236 2235 2237 # HT OT HT - 2012 112 2239 2238 2240 # HT OT HT - 2013 112 2242 2241 2243 # HT OT HT - 2014 112 2245 2244 2246 # HT OT HT - 2015 112 2248 2247 2249 # HT OT HT - 2016 112 2251 2250 2252 # HT OT HT - 2017 112 2254 2253 2255 # HT OT HT - 2018 112 2257 2256 2258 # HT OT HT - 2019 112 2260 2259 2261 # HT OT HT - 2020 112 2263 2262 2264 # HT OT HT - 2021 112 2266 2265 2267 # HT OT HT - 2022 112 2269 2268 2270 # HT OT HT - 2023 112 2272 2271 2273 # HT OT HT - 2024 112 2275 2274 2276 # HT OT HT - 2025 112 2278 2277 2279 # HT OT HT - 2026 112 2281 2280 2282 # HT OT HT - 2027 112 2284 2283 2285 # HT OT HT - 2028 112 2287 2286 2288 # HT OT HT - 2029 112 2290 2289 2291 # HT OT HT - 2030 112 2293 2292 2294 # HT OT HT - 2031 112 2296 2295 2297 # HT OT HT - 2032 112 2299 2298 2300 # HT OT HT - 2033 112 2302 2301 2303 # HT OT HT - 2034 112 2305 2304 2306 # HT OT HT - 2035 112 2308 2307 2309 # HT OT HT - 2036 112 2311 2310 2312 # HT OT HT - 2037 112 2314 2313 2315 # HT OT HT - 2038 112 2317 2316 2318 # HT OT HT - 2039 112 2320 2319 2321 # HT OT HT - 2040 112 2323 2322 2324 # HT OT HT - 2041 112 2326 2325 2327 # HT OT HT - 2042 112 2329 2328 2330 # HT OT HT - 2043 112 2332 2331 2333 # HT OT HT - 2044 112 2335 2334 2336 # HT OT HT - 2045 112 2338 2337 2339 # HT OT HT - 2046 112 2341 2340 2342 # HT OT HT - 2047 112 2344 2343 2345 # HT OT HT - 2048 112 2347 2346 2348 # HT OT HT - 2049 112 2350 2349 2351 # HT OT HT - 2050 112 2353 2352 2354 # HT OT HT - 2051 112 2356 2355 2357 # HT OT HT - 2052 112 2359 2358 2360 # HT OT HT - 2053 112 2362 2361 2363 # HT OT HT - 2054 112 2366 2365 2367 # HT OT HT - 2055 112 2369 2368 2370 # HT OT HT - 2056 112 2372 2371 2373 # HT OT HT - 2057 112 2375 2374 2376 # HT OT HT - 2058 112 2378 2377 2379 # HT OT HT - 2059 112 2381 2380 2382 # HT OT HT - 2060 112 2384 2383 2385 # HT OT HT - 2061 112 2387 2386 2388 # HT OT HT - 2062 112 2390 2389 2391 # HT OT HT - 2063 112 2393 2392 2394 # HT OT HT - 2064 112 2396 2395 2397 # HT OT HT - 2065 112 2399 2398 2400 # HT OT HT - 2066 112 2402 2401 2403 # HT OT HT - 2067 112 2405 2404 2406 # HT OT HT - 2068 112 2408 2407 2409 # HT OT HT - 2069 112 2411 2410 2412 # HT OT HT - 2070 112 2414 2413 2415 # HT OT HT - 2071 112 2417 2416 2418 # HT OT HT - 2072 112 2420 2419 2421 # HT OT HT - 2073 112 2423 2422 2424 # HT OT HT - 2074 112 2426 2425 2427 # HT OT HT - 2075 112 2429 2428 2430 # HT OT HT - 2076 112 2432 2431 2433 # HT OT HT - 2077 112 2435 2434 2436 # HT OT HT - 2078 112 2438 2437 2439 # HT OT HT - 2079 112 2441 2440 2442 # HT OT HT - 2080 112 2444 2443 2445 # HT OT HT - 2081 112 2447 2446 2448 # HT OT HT - 2082 112 2450 2449 2451 # HT OT HT - 2083 112 2453 2452 2454 # HT OT HT - 2084 112 2456 2455 2457 # HT OT HT - 2085 112 2459 2458 2460 # HT OT HT - 2086 112 2462 2461 2463 # HT OT HT - 2087 112 2465 2464 2466 # HT OT HT - 2088 112 2468 2467 2469 # HT OT HT - 2089 112 2471 2470 2472 # HT OT HT - 2090 112 2474 2473 2475 # HT OT HT - 2091 112 2477 2476 2478 # HT OT HT - 2092 112 2480 2479 2481 # HT OT HT - 2093 112 2483 2482 2484 # HT OT HT - 2094 112 2486 2485 2487 # HT OT HT - 2095 112 2489 2488 2490 # HT OT HT - 2096 112 2492 2491 2493 # HT OT HT - 2097 112 2495 2494 2496 # HT OT HT + 1562 112 888 887 889 # HT OT HT + 1563 112 891 890 892 # HT OT HT + 1564 112 894 893 895 # HT OT HT + 1565 112 897 896 898 # HT OT HT + 1566 112 900 899 901 # HT OT HT + 1567 112 903 902 904 # HT OT HT + 1568 112 906 905 907 # HT OT HT + 1569 112 909 908 910 # HT OT HT + 1570 112 912 911 913 # HT OT HT + 1571 112 915 914 916 # HT OT HT + 1572 112 918 917 919 # HT OT HT + 1573 112 921 920 922 # HT OT HT + 1574 112 924 923 925 # HT OT HT + 1575 112 927 926 928 # HT OT HT + 1576 112 930 929 931 # HT OT HT + 1577 112 933 932 934 # HT OT HT + 1578 112 936 935 937 # HT OT HT + 1579 112 939 938 940 # HT OT HT + 1580 112 942 941 943 # HT OT HT + 1581 112 945 944 946 # HT OT HT + 1582 112 948 947 949 # HT OT HT + 1583 112 951 950 952 # HT OT HT + 1584 112 954 953 955 # HT OT HT + 1585 112 957 956 958 # HT OT HT + 1586 112 960 959 961 # HT OT HT + 1587 112 963 962 964 # HT OT HT + 1588 112 966 965 967 # HT OT HT + 1589 112 969 968 970 # HT OT HT + 1590 112 972 971 973 # HT OT HT + 1591 112 975 974 976 # HT OT HT + 1592 112 978 977 979 # HT OT HT + 1593 112 981 980 982 # HT OT HT + 1594 112 984 983 985 # HT OT HT + 1595 112 987 986 988 # HT OT HT + 1596 112 990 989 991 # HT OT HT + 1597 112 993 992 994 # HT OT HT + 1598 112 997 996 998 # HT OT HT + 1599 112 1000 999 1001 # HT OT HT + 1600 112 1003 1002 1004 # HT OT HT + 1601 112 1006 1005 1007 # HT OT HT + 1602 112 1009 1008 1010 # HT OT HT + 1603 112 1012 1011 1013 # HT OT HT + 1604 112 1015 1014 1016 # HT OT HT + 1605 112 1018 1017 1019 # HT OT HT + 1606 112 1021 1020 1022 # HT OT HT + 1607 112 1024 1023 1025 # HT OT HT + 1608 112 1027 1026 1028 # HT OT HT + 1609 112 1030 1029 1031 # HT OT HT + 1610 112 1033 1032 1034 # HT OT HT + 1611 112 1036 1035 1037 # HT OT HT + 1612 112 1039 1038 1040 # HT OT HT + 1613 112 1042 1041 1043 # HT OT HT + 1614 112 1045 1044 1046 # HT OT HT + 1615 112 1048 1047 1049 # HT OT HT + 1616 112 1051 1050 1052 # HT OT HT + 1617 112 1054 1053 1055 # HT OT HT + 1618 112 1057 1056 1058 # HT OT HT + 1619 112 1060 1059 1061 # HT OT HT + 1620 112 1063 1062 1064 # HT OT HT + 1621 112 1066 1065 1067 # HT OT HT + 1622 112 1069 1068 1070 # HT OT HT + 1623 112 1072 1071 1073 # HT OT HT + 1624 112 1075 1074 1076 # HT OT HT + 1625 112 1078 1077 1079 # HT OT HT + 1626 112 1081 1080 1082 # HT OT HT + 1627 112 1084 1083 1085 # HT OT HT + 1628 112 1087 1086 1088 # HT OT HT + 1629 112 1090 1089 1091 # HT OT HT + 1630 112 1093 1092 1094 # HT OT HT + 1631 112 1096 1095 1097 # HT OT HT + 1632 112 1099 1098 1100 # HT OT HT + 1633 112 1102 1101 1103 # HT OT HT + 1634 112 1105 1104 1106 # HT OT HT + 1635 112 1108 1107 1109 # HT OT HT + 1636 112 1111 1110 1112 # HT OT HT + 1637 112 1114 1113 1115 # HT OT HT + 1638 112 1117 1116 1118 # HT OT HT + 1639 112 1120 1119 1121 # HT OT HT + 1640 112 1123 1122 1124 # HT OT HT + 1641 112 1126 1125 1127 # HT OT HT + 1642 112 1129 1128 1130 # HT OT HT + 1643 112 1132 1131 1133 # HT OT HT + 1644 112 1135 1134 1136 # HT OT HT + 1645 112 1138 1137 1139 # HT OT HT + 1646 112 1141 1140 1142 # HT OT HT + 1647 112 1144 1143 1145 # HT OT HT + 1648 112 1147 1146 1148 # HT OT HT + 1649 112 1150 1149 1151 # HT OT HT + 1650 112 1153 1152 1154 # HT OT HT + 1651 112 1156 1155 1157 # HT OT HT + 1652 112 1159 1158 1160 # HT OT HT + 1653 112 1162 1161 1163 # HT OT HT + 1654 112 1165 1164 1166 # HT OT HT + 1655 112 1168 1167 1169 # HT OT HT + 1656 112 1171 1170 1172 # HT OT HT + 1657 112 1174 1173 1175 # HT OT HT + 1658 112 1177 1176 1178 # HT OT HT + 1659 112 1180 1179 1181 # HT OT HT + 1660 112 1183 1182 1184 # HT OT HT + 1661 112 1186 1185 1187 # HT OT HT + 1662 112 1189 1188 1190 # HT OT HT + 1663 112 1192 1191 1193 # HT OT HT + 1664 112 1195 1194 1196 # HT OT HT + 1665 112 1198 1197 1199 # HT OT HT + 1666 112 1201 1200 1202 # HT OT HT + 1667 112 1204 1203 1205 # HT OT HT + 1668 112 1207 1206 1208 # HT OT HT + 1669 112 1210 1209 1211 # HT OT HT + 1670 112 1213 1212 1214 # HT OT HT + 1671 112 1216 1215 1217 # HT OT HT + 1672 112 1219 1218 1220 # HT OT HT + 1673 112 1222 1221 1223 # HT OT HT + 1674 112 1225 1224 1226 # HT OT HT + 1675 112 1228 1227 1229 # HT OT HT + 1676 112 1231 1230 1232 # HT OT HT + 1677 112 1234 1233 1235 # HT OT HT + 1678 112 1237 1236 1238 # HT OT HT + 1679 112 1240 1239 1241 # HT OT HT + 1680 112 1243 1242 1244 # HT OT HT + 1681 112 1246 1245 1247 # HT OT HT + 1682 112 1249 1248 1250 # HT OT HT + 1683 112 1252 1251 1253 # HT OT HT + 1684 112 1255 1254 1256 # HT OT HT + 1685 112 1258 1257 1259 # HT OT HT + 1686 112 1261 1260 1262 # HT OT HT + 1687 112 1264 1263 1265 # HT OT HT + 1688 112 1267 1266 1268 # HT OT HT + 1689 112 1270 1269 1271 # HT OT HT + 1690 112 1273 1272 1274 # HT OT HT + 1691 112 1276 1275 1277 # HT OT HT + 1692 112 1279 1278 1280 # HT OT HT + 1693 112 1282 1281 1283 # HT OT HT + 1694 112 1285 1284 1286 # HT OT HT + 1695 112 1288 1287 1289 # HT OT HT + 1696 112 1291 1290 1292 # HT OT HT + 1697 112 1294 1293 1295 # HT OT HT + 1698 112 1297 1296 1298 # HT OT HT + 1699 112 1300 1299 1301 # HT OT HT + 1700 112 1303 1302 1304 # HT OT HT + 1701 112 1306 1305 1307 # HT OT HT + 1702 112 1309 1308 1310 # HT OT HT + 1703 112 1312 1311 1313 # HT OT HT + 1704 112 1315 1314 1316 # HT OT HT + 1705 112 1318 1317 1319 # HT OT HT + 1706 112 1321 1320 1322 # HT OT HT + 1707 112 1324 1323 1325 # HT OT HT + 1708 112 1327 1326 1328 # HT OT HT + 1709 112 1330 1329 1331 # HT OT HT + 1710 112 1333 1332 1334 # HT OT HT + 1711 112 1336 1335 1337 # HT OT HT + 1712 112 1339 1338 1340 # HT OT HT + 1713 112 1342 1341 1343 # HT OT HT + 1714 112 1345 1344 1346 # HT OT HT + 1715 112 1348 1347 1349 # HT OT HT + 1716 112 1351 1350 1352 # HT OT HT + 1717 112 1354 1353 1355 # HT OT HT + 1718 112 1357 1356 1358 # HT OT HT + 1719 112 1360 1359 1361 # HT OT HT + 1720 112 1363 1362 1364 # HT OT HT + 1721 112 1366 1365 1367 # HT OT HT + 1722 112 1369 1368 1370 # HT OT HT + 1723 112 1372 1371 1373 # HT OT HT + 1724 112 1375 1374 1376 # HT OT HT + 1725 112 1378 1377 1379 # HT OT HT + 1726 112 1381 1380 1382 # HT OT HT + 1727 112 1384 1383 1385 # HT OT HT + 1728 112 1387 1386 1388 # HT OT HT + 1729 112 1390 1389 1391 # HT OT HT + 1730 112 1393 1392 1394 # HT OT HT + 1731 112 1396 1395 1397 # HT OT HT + 1732 112 1399 1398 1400 # HT OT HT + 1733 112 1402 1401 1403 # HT OT HT + 1734 112 1405 1404 1406 # HT OT HT + 1735 112 1408 1407 1409 # HT OT HT + 1736 112 1411 1410 1412 # HT OT HT + 1737 112 1414 1413 1415 # HT OT HT + 1738 112 1417 1416 1418 # HT OT HT + 1739 112 1420 1419 1421 # HT OT HT + 1740 112 1423 1422 1424 # HT OT HT + 1741 112 1426 1425 1427 # HT OT HT + 1742 112 1429 1428 1430 # HT OT HT + 1743 112 1432 1431 1433 # HT OT HT + 1744 112 1436 1435 1437 # HT OT HT + 1745 112 1439 1438 1440 # HT OT HT + 1746 112 1442 1441 1443 # HT OT HT + 1747 112 1445 1444 1446 # HT OT HT + 1748 112 1448 1447 1449 # HT OT HT + 1749 112 1451 1450 1452 # HT OT HT + 1750 112 1454 1453 1455 # HT OT HT + 1751 112 1457 1456 1458 # HT OT HT + 1752 112 1460 1459 1461 # HT OT HT + 1753 112 1463 1462 1464 # HT OT HT + 1754 112 1466 1465 1467 # HT OT HT + 1755 112 1469 1468 1470 # HT OT HT + 1756 112 1472 1471 1473 # HT OT HT + 1757 112 1475 1474 1476 # HT OT HT + 1758 112 1478 1477 1479 # HT OT HT + 1759 112 1481 1480 1482 # HT OT HT + 1760 112 1484 1483 1485 # HT OT HT + 1761 112 1487 1486 1488 # HT OT HT + 1762 112 1490 1489 1491 # HT OT HT + 1763 112 1493 1492 1494 # HT OT HT + 1764 112 1496 1495 1497 # HT OT HT + 1765 112 1499 1498 1500 # HT OT HT + 1766 112 1502 1501 1503 # HT OT HT + 1767 112 1505 1504 1506 # HT OT HT + 1768 112 1508 1507 1509 # HT OT HT + 1769 112 1511 1510 1512 # HT OT HT + 1770 112 1514 1513 1515 # HT OT HT + 1771 112 1517 1516 1518 # HT OT HT + 1772 112 1520 1519 1521 # HT OT HT + 1773 112 1523 1522 1524 # HT OT HT + 1774 112 1526 1525 1527 # HT OT HT + 1775 112 1529 1528 1530 # HT OT HT + 1776 112 1532 1531 1533 # HT OT HT + 1777 112 1535 1534 1536 # HT OT HT + 1778 112 1538 1537 1539 # HT OT HT + 1779 112 1541 1540 1542 # HT OT HT + 1780 112 1544 1543 1545 # HT OT HT + 1781 112 1547 1546 1548 # HT OT HT + 1782 112 1550 1549 1551 # HT OT HT + 1783 112 1553 1552 1554 # HT OT HT + 1784 112 1556 1555 1557 # HT OT HT + 1785 112 1559 1558 1560 # HT OT HT + 1786 112 1562 1561 1563 # HT OT HT + 1787 112 1565 1564 1566 # HT OT HT + 1788 112 1568 1567 1569 # HT OT HT + 1789 112 1571 1570 1572 # HT OT HT + 1790 112 1574 1573 1575 # HT OT HT + 1791 112 1577 1576 1578 # HT OT HT + 1792 112 1580 1579 1581 # HT OT HT + 1793 112 1583 1582 1584 # HT OT HT + 1794 112 1586 1585 1587 # HT OT HT + 1795 112 1589 1588 1590 # HT OT HT + 1796 112 1592 1591 1593 # HT OT HT + 1797 112 1595 1594 1596 # HT OT HT + 1798 112 1598 1597 1599 # HT OT HT + 1799 112 1601 1600 1602 # HT OT HT + 1800 112 1604 1603 1605 # HT OT HT + 1801 112 1607 1606 1608 # HT OT HT + 1802 112 1610 1609 1611 # HT OT HT + 1803 112 1613 1612 1614 # HT OT HT + 1804 112 1616 1615 1617 # HT OT HT + 1805 112 1619 1618 1620 # HT OT HT + 1806 112 1622 1621 1623 # HT OT HT + 1807 112 1625 1624 1626 # HT OT HT + 1808 112 1628 1627 1629 # HT OT HT + 1809 112 1631 1630 1632 # HT OT HT + 1810 112 1634 1633 1635 # HT OT HT + 1811 112 1637 1636 1638 # HT OT HT + 1812 112 1640 1639 1641 # HT OT HT + 1813 112 1643 1642 1644 # HT OT HT + 1814 112 1646 1645 1647 # HT OT HT + 1815 112 1649 1648 1650 # HT OT HT + 1816 112 1652 1651 1653 # HT OT HT + 1817 112 1655 1654 1656 # HT OT HT + 1818 112 1658 1657 1659 # HT OT HT + 1819 112 1661 1660 1662 # HT OT HT + 1820 112 1664 1663 1665 # HT OT HT + 1821 112 1667 1666 1668 # HT OT HT + 1822 112 1670 1669 1671 # HT OT HT + 1823 112 1673 1672 1674 # HT OT HT + 1824 112 1676 1675 1677 # HT OT HT + 1825 112 1679 1678 1680 # HT OT HT + 1826 112 1682 1681 1683 # HT OT HT + 1827 112 1685 1684 1686 # HT OT HT + 1828 112 1688 1687 1689 # HT OT HT + 1829 112 1691 1690 1692 # HT OT HT + 1830 112 1694 1693 1695 # HT OT HT + 1831 112 1697 1696 1698 # HT OT HT + 1832 112 1700 1699 1701 # HT OT HT + 1833 112 1703 1702 1704 # HT OT HT + 1834 112 1706 1705 1707 # HT OT HT + 1835 112 1709 1708 1710 # HT OT HT + 1836 112 1712 1711 1713 # HT OT HT + 1837 112 1715 1714 1716 # HT OT HT + 1838 112 1718 1717 1719 # HT OT HT + 1839 112 1721 1720 1722 # HT OT HT + 1840 112 1724 1723 1725 # HT OT HT + 1841 112 1727 1726 1728 # HT OT HT + 1842 112 1730 1729 1731 # HT OT HT + 1843 112 1733 1732 1734 # HT OT HT + 1844 112 1736 1735 1737 # HT OT HT + 1845 112 1739 1738 1740 # HT OT HT + 1846 112 1742 1741 1743 # HT OT HT + 1847 112 1745 1744 1746 # HT OT HT + 1848 112 1748 1747 1749 # HT OT HT + 1849 112 1751 1750 1752 # HT OT HT + 1850 112 1754 1753 1755 # HT OT HT + 1851 112 1757 1756 1758 # HT OT HT + 1852 112 1760 1759 1761 # HT OT HT + 1853 112 1763 1762 1764 # HT OT HT + 1854 112 1766 1765 1767 # HT OT HT + 1855 112 1769 1768 1770 # HT OT HT + 1856 112 1772 1771 1773 # HT OT HT + 1857 112 1775 1774 1776 # HT OT HT + 1858 112 1778 1777 1779 # HT OT HT + 1859 112 1781 1780 1782 # HT OT HT + 1860 112 1784 1783 1785 # HT OT HT + 1861 112 1787 1786 1788 # HT OT HT + 1862 112 1790 1789 1791 # HT OT HT + 1863 112 1793 1792 1794 # HT OT HT + 1864 112 1796 1795 1797 # HT OT HT + 1865 112 1799 1798 1800 # HT OT HT + 1866 112 1802 1801 1803 # HT OT HT + 1867 112 1806 1805 1807 # HT OT HT + 1868 112 1809 1808 1810 # HT OT HT + 1869 112 1812 1811 1813 # HT OT HT + 1870 112 1815 1814 1816 # HT OT HT + 1871 112 1818 1817 1819 # HT OT HT + 1872 112 1821 1820 1822 # HT OT HT + 1873 112 1824 1823 1825 # HT OT HT + 1874 112 1827 1826 1828 # HT OT HT + 1875 112 1830 1829 1831 # HT OT HT + 1876 112 1833 1832 1834 # HT OT HT + 1877 112 1836 1835 1837 # HT OT HT + 1878 112 1839 1838 1840 # HT OT HT + 1879 112 1842 1841 1843 # HT OT HT + 1880 112 1845 1844 1846 # HT OT HT + 1881 112 1848 1847 1849 # HT OT HT + 1882 112 1851 1850 1852 # HT OT HT + 1883 112 1854 1853 1855 # HT OT HT + 1884 112 1857 1856 1858 # HT OT HT + 1885 112 1860 1859 1861 # HT OT HT + 1886 112 1863 1862 1864 # HT OT HT + 1887 112 1866 1865 1867 # HT OT HT + 1888 112 1869 1868 1870 # HT OT HT + 1889 112 1872 1871 1873 # HT OT HT + 1890 112 1875 1874 1876 # HT OT HT + 1891 112 1878 1877 1879 # HT OT HT + 1892 112 1881 1880 1882 # HT OT HT + 1893 112 1884 1883 1885 # HT OT HT + 1894 112 1887 1886 1888 # HT OT HT + 1895 112 1890 1889 1891 # HT OT HT + 1896 112 1893 1892 1894 # HT OT HT + 1897 112 1896 1895 1897 # HT OT HT + 1898 112 1899 1898 1900 # HT OT HT + 1899 112 1902 1901 1903 # HT OT HT + 1900 112 1905 1904 1906 # HT OT HT + 1901 112 1908 1907 1909 # HT OT HT + 1902 112 1911 1910 1912 # HT OT HT + 1903 112 1914 1913 1915 # HT OT HT + 1904 112 1917 1916 1918 # HT OT HT + 1905 112 1920 1919 1921 # HT OT HT + 1906 112 1923 1922 1924 # HT OT HT + 1907 112 1926 1925 1927 # HT OT HT + 1908 112 1929 1928 1930 # HT OT HT + 1909 112 1932 1931 1933 # HT OT HT + 1910 112 1935 1934 1936 # HT OT HT + 1911 112 1938 1937 1939 # HT OT HT + 1912 112 1941 1940 1942 # HT OT HT + 1913 112 1944 1943 1945 # HT OT HT + 1914 112 1947 1946 1948 # HT OT HT + 1915 112 1950 1949 1951 # HT OT HT + 1916 112 1953 1952 1954 # HT OT HT + 1917 112 1956 1955 1957 # HT OT HT + 1918 112 1959 1958 1960 # HT OT HT + 1919 112 1962 1961 1963 # HT OT HT + 1920 112 1965 1964 1966 # HT OT HT + 1921 112 1968 1967 1969 # HT OT HT + 1922 112 1971 1970 1972 # HT OT HT + 1923 112 1974 1973 1975 # HT OT HT + 1924 112 1977 1976 1978 # HT OT HT + 1925 112 1980 1979 1981 # HT OT HT + 1926 112 1983 1982 1984 # HT OT HT + 1927 112 1986 1985 1987 # HT OT HT + 1928 112 1989 1988 1990 # HT OT HT + 1929 112 1992 1991 1993 # HT OT HT + 1930 112 1995 1994 1996 # HT OT HT + 1931 112 1998 1997 1999 # HT OT HT + 1932 112 2001 2000 2002 # HT OT HT + 1933 112 2004 2003 2005 # HT OT HT + 1934 112 2007 2006 2008 # HT OT HT + 1935 112 2010 2009 2011 # HT OT HT + 1936 112 2013 2012 2014 # HT OT HT + 1937 112 2016 2015 2017 # HT OT HT + 1938 112 2019 2018 2020 # HT OT HT + 1939 112 2022 2021 2023 # HT OT HT + 1940 112 2025 2024 2026 # HT OT HT + 1941 112 2028 2027 2029 # HT OT HT + 1942 112 2031 2030 2032 # HT OT HT + 1943 112 2034 2033 2035 # HT OT HT + 1944 112 2037 2036 2038 # HT OT HT + 1945 112 2040 2039 2041 # HT OT HT + 1946 112 2043 2042 2044 # HT OT HT + 1947 112 2046 2045 2047 # HT OT HT + 1948 112 2049 2048 2050 # HT OT HT + 1949 112 2052 2051 2053 # HT OT HT + 1950 112 2055 2054 2056 # HT OT HT + 1951 112 2058 2057 2059 # HT OT HT + 1952 112 2061 2060 2062 # HT OT HT + 1953 112 2064 2063 2065 # HT OT HT + 1954 112 2067 2066 2068 # HT OT HT + 1955 112 2070 2069 2071 # HT OT HT + 1956 112 2073 2072 2074 # HT OT HT + 1957 112 2076 2075 2077 # HT OT HT + 1958 112 2079 2078 2080 # HT OT HT + 1959 112 2082 2081 2083 # HT OT HT + 1960 112 2085 2084 2086 # HT OT HT + 1961 112 2088 2087 2089 # HT OT HT + 1962 112 2091 2090 2092 # HT OT HT + 1963 112 2094 2093 2095 # HT OT HT + 1964 112 2097 2096 2098 # HT OT HT + 1965 112 2100 2099 2101 # HT OT HT + 1966 112 2103 2102 2104 # HT OT HT + 1967 112 2106 2105 2107 # HT OT HT + 1968 112 2109 2108 2110 # HT OT HT + 1969 112 2112 2111 2113 # HT OT HT + 1970 112 2115 2114 2116 # HT OT HT + 1971 112 2118 2117 2119 # HT OT HT + 1972 112 2121 2120 2122 # HT OT HT + 1973 112 2124 2123 2125 # HT OT HT + 1974 112 2127 2126 2128 # HT OT HT + 1975 112 2130 2129 2131 # HT OT HT + 1976 112 2133 2132 2134 # HT OT HT + 1977 112 2136 2135 2137 # HT OT HT + 1978 112 2139 2138 2140 # HT OT HT + 1979 112 2142 2141 2143 # HT OT HT + 1980 112 2145 2144 2146 # HT OT HT + 1981 112 2148 2147 2149 # HT OT HT + 1982 112 2151 2150 2152 # HT OT HT + 1983 112 2154 2153 2155 # HT OT HT + 1984 112 2157 2156 2158 # HT OT HT + 1985 112 2160 2159 2161 # HT OT HT + 1986 112 2163 2162 2164 # HT OT HT + 1987 112 2166 2165 2167 # HT OT HT + 1988 112 2169 2168 2170 # HT OT HT + 1989 112 2172 2171 2173 # HT OT HT + 1990 112 2175 2174 2176 # HT OT HT + 1991 112 2178 2177 2179 # HT OT HT + 1992 112 2181 2180 2182 # HT OT HT + 1993 112 2184 2183 2185 # HT OT HT + 1994 112 2187 2186 2188 # HT OT HT + 1995 112 2190 2189 2191 # HT OT HT + 1996 112 2193 2192 2194 # HT OT HT + 1997 112 2196 2195 2197 # HT OT HT + 1998 112 2199 2198 2200 # HT OT HT + 1999 112 2202 2201 2203 # HT OT HT + 2000 112 2205 2204 2206 # HT OT HT + 2001 112 2208 2207 2209 # HT OT HT + 2002 112 2211 2210 2212 # HT OT HT + 2003 112 2214 2213 2215 # HT OT HT + 2004 112 2217 2216 2218 # HT OT HT + 2005 112 2220 2219 2221 # HT OT HT + 2006 112 2223 2222 2224 # HT OT HT + 2007 112 2226 2225 2227 # HT OT HT + 2008 112 2229 2228 2230 # HT OT HT + 2009 112 2232 2231 2233 # HT OT HT + 2010 112 2235 2234 2236 # HT OT HT + 2011 112 2238 2237 2239 # HT OT HT + 2012 112 2241 2240 2242 # HT OT HT + 2013 112 2244 2243 2245 # HT OT HT + 2014 112 2247 2246 2248 # HT OT HT + 2015 112 2250 2249 2251 # HT OT HT + 2016 112 2253 2252 2254 # HT OT HT + 2017 112 2256 2255 2257 # HT OT HT + 2018 112 2259 2258 2260 # HT OT HT + 2019 112 2262 2261 2263 # HT OT HT + 2020 112 2265 2264 2266 # HT OT HT + 2021 112 2268 2267 2269 # HT OT HT + 2022 112 2271 2270 2272 # HT OT HT + 2023 112 2274 2273 2275 # HT OT HT + 2024 112 2277 2276 2278 # HT OT HT + 2025 112 2280 2279 2281 # HT OT HT + 2026 112 2283 2282 2284 # HT OT HT + 2027 112 2286 2285 2287 # HT OT HT + 2028 112 2289 2288 2290 # HT OT HT + 2029 112 2292 2291 2293 # HT OT HT + 2030 112 2295 2294 2296 # HT OT HT + 2031 112 2298 2297 2299 # HT OT HT + 2032 112 2301 2300 2302 # HT OT HT + 2033 112 2304 2303 2305 # HT OT HT + 2034 112 2307 2306 2308 # HT OT HT + 2035 112 2310 2309 2311 # HT OT HT + 2036 112 2313 2312 2314 # HT OT HT + 2037 112 2316 2315 2317 # HT OT HT + 2038 112 2319 2318 2320 # HT OT HT + 2039 112 2322 2321 2323 # HT OT HT + 2040 112 2325 2324 2326 # HT OT HT + 2041 112 2328 2327 2329 # HT OT HT + 2042 112 2331 2330 2332 # HT OT HT + 2043 112 2334 2333 2335 # HT OT HT + 2044 112 2337 2336 2338 # HT OT HT + 2045 112 2340 2339 2341 # HT OT HT + 2046 112 2343 2342 2344 # HT OT HT + 2047 112 2346 2345 2347 # HT OT HT + 2048 112 2349 2348 2350 # HT OT HT + 2049 112 2352 2351 2353 # HT OT HT + 2050 112 2355 2354 2356 # HT OT HT + 2051 112 2358 2357 2359 # HT OT HT + 2052 112 2361 2360 2362 # HT OT HT + 2053 112 2364 2363 2365 # HT OT HT + 2054 112 2367 2366 2368 # HT OT HT + 2055 112 2370 2369 2371 # HT OT HT + 2056 112 2373 2372 2374 # HT OT HT + 2057 112 2376 2375 2377 # HT OT HT + 2058 112 2379 2378 2380 # HT OT HT + 2059 112 2382 2381 2383 # HT OT HT + 2060 112 2385 2384 2386 # HT OT HT + 2061 112 2388 2387 2389 # HT OT HT + 2062 112 2391 2390 2392 # HT OT HT + 2063 112 2394 2393 2395 # HT OT HT + 2064 112 2397 2396 2398 # HT OT HT + 2065 112 2400 2399 2401 # HT OT HT + 2066 112 2403 2402 2404 # HT OT HT + 2067 112 2406 2405 2407 # HT OT HT + 2068 112 2409 2408 2410 # HT OT HT + 2069 112 2412 2411 2413 # HT OT HT + 2070 112 2415 2414 2416 # HT OT HT + 2071 112 2418 2417 2419 # HT OT HT + 2072 112 2421 2420 2422 # HT OT HT + 2073 112 2424 2423 2425 # HT OT HT + 2074 112 2427 2426 2428 # HT OT HT + 2075 112 2430 2429 2431 # HT OT HT + 2076 112 2433 2432 2434 # HT OT HT + 2077 112 2436 2435 2437 # HT OT HT + 2078 112 2439 2438 2440 # HT OT HT + 2079 112 2442 2441 2443 # HT OT HT + 2080 112 2445 2444 2446 # HT OT HT + 2081 112 2448 2447 2449 # HT OT HT + 2082 112 2451 2450 2452 # HT OT HT + 2083 112 2454 2453 2455 # HT OT HT + 2084 112 2457 2456 2458 # HT OT HT + 2085 112 2460 2459 2461 # HT OT HT + 2086 112 2463 2462 2464 # HT OT HT + 2087 112 2466 2465 2467 # HT OT HT + 2088 112 2469 2468 2470 # HT OT HT + 2089 112 2472 2471 2473 # HT OT HT + 2090 112 2475 2474 2476 # HT OT HT + 2091 112 2478 2477 2479 # HT OT HT + 2092 112 2481 2480 2482 # HT OT HT + 2093 112 2484 2483 2485 # HT OT HT + 2094 112 2487 2486 2488 # HT OT HT + 2095 112 2490 2489 2491 # HT OT HT + 2096 112 2493 2492 2494 # HT OT HT + 2097 112 2496 2495 2497 # HT OT HT 2098 112 2499 2498 2500 # HT OT HT 2099 112 2502 2501 2503 # HT OT HT 2100 112 2505 2504 2506 # HT OT HT @@ -10612,3 +10613,59 @@ Impropers 136 5 850 847 852 851 # CC CT2 OC OC 137 3 853 842 855 854 # CC CT1 OC OC +CMAP + + 1 1 18 20 22 32 34 + 2 1 32 34 36 53 55 + 3 1 53 55 57 75 77 + 4 1 75 77 79 94 96 + 5 1 94 96 98 113 115 + 6 1 113 115 117 132 134 + 7 1 132 134 136 146 148 + 8 5 146 148 150 153 155 + 9 1 153 155 157 175 177 + 10 1 175 177 179 189 191 + 11 1 189 191 193 208 210 + 12 1 208 210 212 230 232 + 13 5 230 232 234 237 239 + 14 1 237 239 241 252 254 + 15 1 252 254 256 266 268 + 16 1 266 268 270 280 282 + 17 1 280 282 284 294 296 + 18 1 294 296 298 309 311 + 19 1 309 311 313 319 321 + 20 1 319 321 323 335 337 + 21 1 335 337 339 347 349 + 22 1 347 349 351 357 359 + 23 1 357 359 361 367 369 + 24 1 367 369 371 381 383 + 25 1 381 383 385 391 393 + 26 1 391 393 395 406 408 + 27 1 406 408 410 428 430 + 28 1 428 430 432 444 446 + 29 1 444 446 448 464 466 + 30 1 464 466 468 486 488 + 31 1 486 488 490 503 505 + 32 1 503 505 507 524 526 + 33 1 524 526 528 534 536 + 34 1 534 536 538 548 550 + 35 1 548 550 552 560 562 + 36 1 560 562 564 574 576 + 37 5 574 576 578 581 583 + 38 1 581 583 585 597 599 + 39 1 597 599 601 609 611 + 40 5 609 611 613 616 618 + 41 1 616 618 620 631 633 + 42 1 631 633 635 655 657 + 43 1 655 657 659 669 671 + 44 1 669 671 673 690 692 + 45 1 690 692 694 702 704 + 46 1 702 704 706 714 716 + 47 1 714 716 718 724 726 + 48 1 724 726 728 738 740 + 49 1 738 740 742 760 762 + 50 1 760 762 764 774 776 + 51 1 774 776 778 794 796 + 52 1 794 796 798 808 810 + 53 1 808 810 812 824 826 + 54 1 824 826 828 838 840 diff --git a/tools/ch2lmp/example-cmap/1gb1.in b/tools/ch2lmp/example-cmap/1gb1.in index d7e8cbb042..39f6a3272a 100644 --- a/tools/ch2lmp/example-cmap/1gb1.in +++ b/tools/ch2lmp/example-cmap/1gb1.in @@ -1,5 +1,5 @@ -# Created by charmm2lammps v1.9.1 on Wed Oct 5 18:08:55 EDT 2016 -# Command: charmm2lammps.pl -water -ions -border=2.0 all36_prot 1gb1 +# Created by charmm2lammps v1.9.1 on Sun Jan 28 05:50:21 EST 2018 +# Command: charmm2lammps.pl -border=2.0 -cmap=36 -ions -water all36_prot 1gb1 units real neigh_modify delay 2 every 1 @@ -14,7 +14,10 @@ pair_style lj/charmm/coul/long 8 12 pair_modify mix arithmetic kspace_style pppm 1e-6 -read_data 1gb1.data +# Modify following line to point to the desired CMAP file +fix cmap all cmap charmm36.cmap +fix_modify cmap energy yes +read_data 1gb1.data fix cmap crossterm CMAP special_bonds charmm thermo 10 diff --git a/tools/ch2lmp/example-cmap/1gb1.log b/tools/ch2lmp/example-cmap/1gb1.log index 9561b2ee06..aba0c4cb6a 100644 --- a/tools/ch2lmp/example-cmap/1gb1.log +++ b/tools/ch2lmp/example-cmap/1gb1.log @@ -1,8 +1,8 @@ -LAMMPS (5 Oct 2016) -package omp 0 -WARNING: OpenMP support not enabled during compilation; using 1 thread only. (../fix_omp.cpp:123) -# Created by charmm2lammps v1.9.1 on Wed Oct 5 18:08:55 EDT 2016 -# Command: charmm2lammps.pl -water -ions -border=2.0 all36_prot 1gb1 +LAMMPS (17 Jan 2018) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) + using 1 OpenMP thread(s) per MPI task +# Created by charmm2lammps v1.9.1 on Sun Jan 28 05:50:21 EST 2018 +# Command: charmm2lammps.pl -border=2.0 -cmap=36 -ions -water all36_prot 1gb1 units real neigh_modify delay 2 every 1 @@ -17,9 +17,13 @@ pair_style lj/charmm/coul/long 8 12 pair_modify mix arithmetic kspace_style pppm 1e-6 -read_data 1gb1.data +# Modify following line to point to the desired CMAP file +fix cmap all cmap charmm36.cmap +Reading potential file charmm36.cmap with DATE: 2016-09-26 +fix_modify cmap energy yes +read_data 1gb1.data fix cmap crossterm CMAP orthogonal box = (-20.8413 -14.5892 -13.805) to (23.4963 14.9692 10.827) - 2 by 2 by 2 MPI processor grid + 2 by 2 by 1 MPI processor grid reading atoms ... 2833 atoms scanning bonds ... @@ -49,91 +53,95 @@ thermo_style multi timestep 1.0 minimize 0.0 0.0 50 200 -WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) +WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) PPPM initialization ... -WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:316) +WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:321) G vector (1/distance) = 0.278254 grid = 45 32 30 stencil order = 5 estimated absolute RMS force accuracy = 0.000317429 estimated relative force accuracy = 9.55928e-07 using double precision FFTs - 3d grid and FFT values/proc = 15180 5760 -Last active /omp style is kspace_style pppm/omp + 3d grid and FFT values/proc = 25530 11520 Neighbor list info ... - 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 14 ghost atom cutoff = 14 - binsize = 7 -> bins = 7 5 4 -Memory usage per processor = 19.7492 Mbytes + binsize = 7, bins = 7 5 4 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/charmm/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 24.54 | 24.61 | 24.65 Mbytes ---------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- -TotEng = -3599.1065 KinEng = 0.0000 Temp = 0.0000 -PotEng = -3599.1065 E_bond = 169.6834 E_angle = 103.6483 -E_dihed = 583.9669 E_impro = 0.0335 E_vdwl = -776.0899 -E_coul = 35419.6941 E_long = -39100.0428 Press = 3623.5803 ----------------- Step 10 ----- CPU = 0.2563 (sec) ---------------- -TotEng = -5168.1778 KinEng = 0.0000 Temp = 0.0000 -PotEng = -5168.1778 E_bond = 120.7538 E_angle = 171.5023 -E_dihed = 583.0143 E_impro = 6.5958 E_vdwl = -1034.8022 -E_coul = 34737.4006 E_long = -39752.6424 Press = -10232.1944 ----------------- Step 20 ----- CPU = 0.4597 (sec) ---------------- -TotEng = -5784.4945 KinEng = 0.0000 Temp = 0.0000 -PotEng = -5784.4945 E_bond = 110.1359 E_angle = 262.6659 -E_dihed = 573.8164 E_impro = 8.5071 E_vdwl = -1050.9646 -E_coul = 34464.2659 E_long = -40152.9212 Press = -10843.0328 ----------------- Step 30 ----- CPU = 0.6813 (sec) ---------------- -TotEng = -6342.0862 KinEng = 0.0000 Temp = 0.0000 -PotEng = -6342.0862 E_bond = 146.0247 E_angle = 272.7224 -E_dihed = 557.6616 E_impro = 7.1074 E_vdwl = -984.4028 -E_coul = 34031.1722 E_long = -40372.3718 Press = -13674.9873 ----------------- Step 40 ----- CPU = 0.8599 (sec) ---------------- -TotEng = -6821.3956 KinEng = 0.0000 Temp = 0.0000 -PotEng = -6821.3956 E_bond = 147.4491 E_angle = 271.5247 -E_dihed = 548.2429 E_impro = 7.1832 E_vdwl = -873.4714 -E_coul = 33514.8072 E_long = -40437.1312 Press = -12024.8390 ----------------- Step 50 ----- CPU = 1.0662 (sec) ---------------- -TotEng = -7278.3435 KinEng = 0.0000 Temp = 0.0000 -PotEng = -7278.3435 E_bond = 181.9934 E_angle = 288.9107 -E_dihed = 541.0050 E_impro = 7.1673 E_vdwl = -501.3825 -E_coul = 32665.6923 E_long = -40461.7297 Press = -10391.9829 -Loop time of 1.06631 on 8 procs for 50 steps with 2833 atoms +TotEng = -3304.5599 KinEng = 0.0000 Temp = 0.0000 +PotEng = -3304.5599 E_bond = 169.6834 E_angle = 103.6483 +E_dihed = 583.9669 E_impro = 0.0335 E_vdwl = -776.3982 +E_coul = 35482.9694 E_long = -38851.5191 Press = 3844.7433 +---------------- Step 10 ----- CPU = 0.3473 (sec) ---------------- +TotEng = -4930.6259 KinEng = 0.0000 Temp = 0.0000 +PotEng = -4930.6259 E_bond = 104.7992 E_angle = 181.4386 +E_dihed = 584.0895 E_impro = 7.5537 E_vdwl = -1028.4574 +E_coul = 34837.9592 E_long = -39590.5863 Press = -8420.5689 +---------------- Step 20 ----- CPU = 0.7554 (sec) ---------------- +TotEng = -5457.1158 KinEng = 0.0000 Temp = 0.0000 +PotEng = -5457.1158 E_bond = 121.1716 E_angle = 243.0784 +E_dihed = 580.3183 E_impro = 8.9483 E_vdwl = -1040.3321 +E_coul = 34593.3894 E_long = -39923.3583 Press = -9942.5587 +---------------- Step 30 ----- CPU = 1.1694 (sec) ---------------- +TotEng = -6057.2086 KinEng = 0.0000 Temp = 0.0000 +PotEng = -6057.2086 E_bond = 120.1005 E_angle = 267.0579 +E_dihed = 570.6124 E_impro = 9.3921 E_vdwl = -1025.6144 +E_coul = 34318.6209 E_long = -40277.2340 Press = -11617.6026 +---------------- Step 40 ----- CPU = 1.6505 (sec) ---------------- +TotEng = -6520.0628 KinEng = 0.0000 Temp = 0.0000 +PotEng = -6520.0628 E_bond = 135.8622 E_angle = 293.3665 +E_dihed = 558.0537 E_impro = 8.6211 E_vdwl = -968.6884 +E_coul = 33877.9402 E_long = -40381.7851 Press = -12652.4710 +---------------- Step 50 ----- CPU = 2.1052 (sec) ---------------- +TotEng = -6931.3243 KinEng = 0.0000 Temp = 0.0000 +PotEng = -6931.3243 E_bond = 147.5166 E_angle = 290.5234 +E_dihed = 550.9597 E_impro = 9.4741 E_vdwl = -794.7620 +E_coul = 33347.2827 E_long = -40437.2965 Press = -11322.9412 +Loop time of 2.10544 on 4 procs for 50 steps with 2833 atoms -99.3% CPU use with 8 MPI tasks x 1 OpenMP threads +98.5% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = - -3599.10649881 -7238.80368107 -7278.34352699 - Force two-norm initial, final = 1109.81 247.325 - Force max component initial, final = 107.492 37.5055 - Final line search alpha, max atom move = 0.00133024 0.0498915 - Iterations, force evaluations = 50 87 + -3304.55988409 -6893.73171135 -6931.32434601 + Force two-norm initial, final = 1135.31 300.792 + Force max component initial, final = 107.634 93.2558 + Final line search alpha, max atom move = 0.00152738 0.142437 + Iterations, force evaluations = 50 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.46313 | 0.53526 | 0.61611 | 6.9 | 50.20 -Bond | 0.0070326 | 0.01008 | 0.013407 | 1.8 | 0.95 -Kspace | 0.3364 | 0.41785 | 0.49165 | 8.0 | 39.19 -Neigh | 0.035014 | 0.035175 | 0.035337 | 0.1 | 3.30 -Comm | 0.058533 | 0.05973 | 0.060792 | 0.3 | 5.60 -Output | 0.00039005 | 0.00040504 | 0.00049496 | 0.2 | 0.04 -Modify | 0.0015707 | 0.0022006 | 0.0025775 | 0.6 | 0.21 -Other | | 0.005615 | | | 0.53 +Pair | 1.5485 | 1.5674 | 1.5856 | 1.4 | 74.44 +Bond | 0.017887 | 0.020853 | 0.024278 | 1.6 | 0.99 +Kspace | 0.41442 | 0.43099 | 0.45053 | 2.5 | 20.47 +Neigh | 0.052102 | 0.052125 | 0.052147 | 0.0 | 2.48 +Comm | 0.023884 | 0.024002 | 0.024059 | 0.0 | 1.14 +Output | 0.00030303 | 0.00051945 | 0.0011663 | 0.0 | 0.02 +Modify | 0.0015671 | 0.0018674 | 0.0021205 | 0.5 | 0.09 +Other | | 0.007689 | | | 0.37 -Nlocal: 354.125 ave 376 max 344 min -Histogram: 3 1 0 1 2 0 0 0 0 1 -Nghost: 7405 ave 7531 max 7307 min -Histogram: 1 2 1 0 0 1 1 1 0 1 -Neighs: 178281 ave 194848 max 158123 min -Histogram: 2 0 1 0 0 1 0 1 2 1 +Nlocal: 708.25 ave 728 max 693 min +Histogram: 1 0 0 2 0 0 0 0 0 1 +Nghost: 9301.25 ave 9410 max 9200 min +Histogram: 2 0 0 0 0 0 0 0 1 1 +Neighs: 356382 ave 367163 max 347323 min +Histogram: 1 1 0 0 0 0 1 0 0 1 -Total # of neighbors = 1426250 -Ave neighs/atom = 503.442 +Total # of neighbors = 1425526 +Ave neighs/atom = 503.186 Ave special neighs/atom = 4.67702 -Neighbor list builds = 4 +Neighbor list builds = 3 Dangerous builds = 0 reset_timestep 0 @@ -152,105 +160,97 @@ dump_modify 1 image yes scale yes thermo 100 run 1000 PPPM initialization ... -WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:316) +WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:321) G vector (1/distance) = 0.278254 grid = 45 32 30 stencil order = 5 estimated absolute RMS force accuracy = 0.000317429 estimated relative force accuracy = 9.55928e-07 using double precision FFTs - 3d grid and FFT values/proc = 15180 5760 -Last active /omp style is kspace_style pppm/omp -Neighbor list info ... - 1 neighbor list requests - update every 1 steps, delay 2 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 14 - ghost atom cutoff = 14 - binsize = 7 -> bins = 7 5 4 -Memory usage per processor = 20.5221 Mbytes + 3d grid and FFT values/proc = 25530 11520 +Per MPI rank memory allocation (min/avg/max) = 25.34 | 25.4 | 25.44 Mbytes ---------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- -TotEng = -7547.0017 KinEng = 0.0000 Temp = 0.0000 -PotEng = -7547.0017 E_bond = 52.4535 E_angle = 149.7924 -E_dihed = 541.0050 E_impro = 7.1673 E_vdwl = -501.3825 -E_coul = 32665.6923 E_long = -40461.7297 Press = -9600.9476 ----------------- Step 100 ----- CPU = 0.8242 (sec) ---------------- -TotEng = -7049.9503 KinEng = 688.1123 Temp = 113.4757 -PotEng = -7738.0625 E_bond = 53.8035 E_angle = 139.7846 -E_dihed = 529.5460 E_impro = 6.1806 E_vdwl = 52.8666 -E_coul = 31951.7370 E_long = -40471.9810 Press = -5991.4443 ----------------- Step 200 ----- CPU = 1.6765 (sec) ---------------- -TotEng = -7050.0350 KinEng = 956.0848 Temp = 157.6667 -PotEng = -8006.1198 E_bond = 47.1331 E_angle = 140.9769 -E_dihed = 517.5474 E_impro = 5.7244 E_vdwl = 635.2166 -E_coul = 31127.8100 E_long = -40480.5282 Press = -920.9624 ----------------- Step 300 ----- CPU = 2.5246 (sec) ---------------- -TotEng = -7050.0984 KinEng = 1049.7346 Temp = 173.1104 -PotEng = -8099.8330 E_bond = 47.4551 E_angle = 156.5090 -E_dihed = 520.6006 E_impro = 9.4008 E_vdwl = 451.0904 -E_coul = 31202.3817 E_long = -40487.2707 Press = -2352.9550 ----------------- Step 400 ----- CPU = 3.3982 (sec) ---------------- -TotEng = -7050.1671 KinEng = 1099.2465 Temp = 181.2753 -PotEng = -8149.4136 E_bond = 56.6375 E_angle = 164.5897 -E_dihed = 528.8356 E_impro = 8.8390 E_vdwl = 525.0114 -E_coul = 31060.0380 E_long = -40493.3650 Press = -2146.9087 ----------------- Step 500 ----- CPU = 4.2800 (sec) ---------------- -TotEng = -7050.2027 KinEng = 1134.4924 Temp = 187.0877 -PotEng = -8184.6951 E_bond = 53.5903 E_angle = 169.1090 -E_dihed = 522.9488 E_impro = 7.9830 E_vdwl = 496.8404 -E_coul = 31058.9967 E_long = -40494.1633 Press = -2537.1829 ----------------- Step 600 ----- CPU = 5.1548 (sec) ---------------- -TotEng = -7050.1894 KinEng = 1122.6756 Temp = 185.1390 -PotEng = -8172.8649 E_bond = 47.9283 E_angle = 168.7967 -E_dihed = 518.7200 E_impro = 9.2011 E_vdwl = 499.6778 -E_coul = 31076.1916 E_long = -40493.3805 Press = -1939.2216 ----------------- Step 700 ----- CPU = 6.0377 (sec) ---------------- -TotEng = -7050.2850 KinEng = 1154.4452 Temp = 190.3781 -PotEng = -8204.7301 E_bond = 54.3594 E_angle = 183.8772 -E_dihed = 513.0797 E_impro = 9.6842 E_vdwl = 522.0052 -E_coul = 31008.3632 E_long = -40496.0990 Press = -2059.4885 ----------------- Step 800 ----- CPU = 6.9161 (sec) ---------------- -TotEng = -7050.2852 KinEng = 1146.2741 Temp = 189.0306 -PotEng = -8196.5593 E_bond = 48.8126 E_angle = 171.3411 -E_dihed = 525.8682 E_impro = 10.5588 E_vdwl = 538.6905 -E_coul = 31003.8447 E_long = -40495.6752 Press = -1458.5181 ----------------- Step 900 ----- CPU = 7.8101 (sec) ---------------- -TotEng = -7050.3025 KinEng = 1154.2134 Temp = 190.3398 -PotEng = -8204.5159 E_bond = 51.1010 E_angle = 177.9642 -E_dihed = 520.6908 E_impro = 8.9539 E_vdwl = 521.5994 -E_coul = 31012.6307 E_long = -40497.4560 Press = -1683.9131 ----------------- Step 1000 ----- CPU = 8.7313 (sec) ---------------- -TotEng = -7050.3166 KinEng = 1179.9351 Temp = 194.5816 -PotEng = -8230.2517 E_bond = 57.8905 E_angle = 190.1556 -E_dihed = 518.1288 E_impro = 10.0403 E_vdwl = 557.6413 -E_coul = 30933.6472 E_long = -40497.7554 Press = -1643.1247 -Loop time of 8.73139 on 8 procs for 1000 steps with 2833 atoms +TotEng = -7157.1195 KinEng = 0.0000 Temp = 0.0000 +PotEng = -7157.1195 E_bond = 59.0052 E_angle = 144.8137 +E_dihed = 550.9597 E_impro = 9.4741 E_vdwl = -794.7620 +E_coul = 33347.2827 E_long = -40437.2965 Press = -11653.0907 +---------------- Step 100 ----- CPU = 2.0713 (sec) ---------------- +TotEng = -6731.9859 KinEng = 736.6132 Temp = 121.4739 +PotEng = -7468.5991 E_bond = 51.6809 E_angle = 141.9715 +E_dihed = 539.0053 E_impro = 6.5800 E_vdwl = -138.7778 +E_coul = 32438.3099 E_long = -40470.2744 Press = -6545.1453 +---------------- Step 200 ----- CPU = 4.1194 (sec) ---------------- +TotEng = -6732.1577 KinEng = 1137.9916 Temp = 187.6647 +PotEng = -7870.1494 E_bond = 54.1322 E_angle = 155.0534 +E_dihed = 530.3471 E_impro = 6.0821 E_vdwl = 581.9109 +E_coul = 31309.7031 E_long = -40477.5339 Press = -1108.1567 +---------------- Step 300 ----- CPU = 6.2051 (sec) ---------------- +TotEng = -6732.2356 KinEng = 1205.1394 Temp = 198.7380 +PotEng = -7937.3749 E_bond = 50.7295 E_angle = 154.0262 +E_dihed = 541.0277 E_impro = 9.6153 E_vdwl = 553.9794 +E_coul = 31264.5100 E_long = -40483.0651 Press = -1179.2736 +---------------- Step 400 ----- CPU = 8.3309 (sec) ---------------- +TotEng = -6732.3498 KinEng = 1263.7920 Temp = 208.4103 +PotEng = -7996.1418 E_bond = 59.5441 E_angle = 159.8690 +E_dihed = 531.3170 E_impro = 9.8105 E_vdwl = 572.2021 +E_coul = 31187.5411 E_long = -40486.5450 Press = -1312.0304 +---------------- Step 500 ----- CPU = 10.5236 (sec) ---------------- +TotEng = -6732.2697 KinEng = 1225.7309 Temp = 202.1337 +PotEng = -7958.0006 E_bond = 52.7184 E_angle = 169.2353 +E_dihed = 529.7384 E_impro = 10.4859 E_vdwl = 489.7017 +E_coul = 31300.5731 E_long = -40480.8862 Press = -1431.7699 +---------------- Step 600 ----- CPU = 12.7351 (sec) ---------------- +TotEng = -6732.2989 KinEng = 1238.7683 Temp = 204.2837 +PotEng = -7971.0672 E_bond = 56.2994 E_angle = 173.1005 +E_dihed = 530.0426 E_impro = 10.5372 E_vdwl = 535.7865 +E_coul = 31234.7342 E_long = -40486.0690 Press = -1402.7109 +---------------- Step 700 ----- CPU = 14.9715 (sec) ---------------- +TotEng = -6732.3516 KinEng = 1309.3540 Temp = 215.9239 +PotEng = -8041.7056 E_bond = 59.3741 E_angle = 177.8374 +E_dihed = 526.2153 E_impro = 12.2105 E_vdwl = 536.7845 +E_coul = 31152.4306 E_long = -40484.9510 Press = -1448.7774 +---------------- Step 800 ----- CPU = 17.2110 (sec) ---------------- +TotEng = -6732.3114 KinEng = 1299.2723 Temp = 214.2613 +PotEng = -8031.5837 E_bond = 55.8605 E_angle = 178.5243 +E_dihed = 534.2468 E_impro = 11.5427 E_vdwl = 560.2428 +E_coul = 31143.0967 E_long = -40486.6330 Press = -737.0231 +---------------- Step 900 ----- CPU = 19.4334 (sec) ---------------- +TotEng = -6732.4712 KinEng = 1299.4505 Temp = 214.2907 +PotEng = -8031.9217 E_bond = 61.2314 E_angle = 181.8029 +E_dihed = 536.4906 E_impro = 12.4741 E_vdwl = 475.8515 +E_coul = 31223.2733 E_long = -40494.0221 Press = -1853.8183 +---------------- Step 1000 ----- CPU = 21.6519 (sec) ---------------- +TotEng = -6732.4953 KinEng = 1325.4723 Temp = 218.5819 +PotEng = -8057.9676 E_bond = 55.0903 E_angle = 187.1899 +E_dihed = 524.1709 E_impro = 13.3778 E_vdwl = 510.4710 +E_coul = 31176.6501 E_long = -40497.1637 Press = -1649.1418 +Loop time of 21.6521 on 4 procs for 1000 steps with 2833 atoms -Performance: 9.895 ns/day, 2.425 hours/ns, 114.529 timesteps/s -99.6% CPU use with 8 MPI tasks x 1 OpenMP threads +Performance: 3.990 ns/day, 6.014 hours/ns, 46.185 timesteps/s +98.8% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 3.2841 | 3.856 | 4.393 | 17.3 | 44.16 -Bond | 0.041216 | 0.074389 | 0.11041 | 7.2 | 0.85 -Kspace | 2.8668 | 3.4354 | 4.0036 | 18.9 | 39.35 -Neigh | 0.3024 | 0.30315 | 0.30402 | 0.1 | 3.47 -Comm | 0.58794 | 0.60511 | 0.61362 | 1.0 | 6.93 -Output | 0.010607 | 0.010696 | 0.010783 | 0.0 | 0.12 -Modify | 0.40802 | 0.41482 | 0.42598 | 0.8 | 4.75 -Other | | 0.03184 | | | 0.36 +Pair | 13.758 | 14.312 | 14.767 | 11.1 | 66.10 +Bond | 0.14719 | 0.17763 | 0.21239 | 5.5 | 0.82 +Kspace | 5.0774 | 5.5813 | 6.2275 | 18.7 | 25.78 +Neigh | 0.81074 | 0.8116 | 0.81234 | 0.1 | 3.75 +Comm | 0.28366 | 0.34314 | 0.41466 | 10.2 | 1.58 +Output | 0.018707 | 0.019262 | 0.020673 | 0.6 | 0.09 +Modify | 0.33949 | 0.35308 | 0.36488 | 1.7 | 1.63 +Other | | 0.05392 | | | 0.25 -Nlocal: 354.125 ave 390 max 323 min -Histogram: 2 0 2 0 1 0 0 0 1 2 -Nghost: 7219.12 ave 7453 max 6941 min -Histogram: 1 1 1 1 0 0 0 0 2 2 -Neighs: 179095 ave 217661 max 144647 min -Histogram: 1 0 1 1 1 2 1 0 0 1 +Nlocal: 708.25 ave 747 max 669 min +Histogram: 1 0 1 0 0 0 0 0 1 1 +Nghost: 9164.5 ave 9383 max 8916 min +Histogram: 1 0 1 0 0 0 0 0 1 1 +Neighs: 357504 ave 379770 max 327897 min +Histogram: 1 0 0 1 0 0 0 0 0 2 -Total # of neighbors = 1432758 -Ave neighs/atom = 505.739 +Total # of neighbors = 1430018 +Ave neighs/atom = 504.772 Ave special neighs/atom = 4.67702 -Neighbor list builds = 39 +Neighbor list builds = 40 Dangerous builds = 0 -Total wall time: 0:00:09 +Total wall time: 0:00:23 diff --git a/tools/ch2lmp/example-cmap/1gb1_ctrl.pdb b/tools/ch2lmp/example-cmap/1gb1_ctrl.pdb index 43567c490a..c8f73e1e53 100644 --- a/tools/ch2lmp/example-cmap/1gb1_ctrl.pdb +++ b/tools/ch2lmp/example-cmap/1gb1_ctrl.pdb @@ -1,6 +1,6 @@ REMARK REMARK CONTROL PDB 1gb1_ctrl.pdb -REMARK CREATED BY charmm2lammps v1.9.1 ON Wed Oct 5 18:08:54 EDT 2016 +REMARK CREATED BY charmm2lammps v1.9.1 ON Sun Jan 28 05:50:21 EST 2018 REMARK ATOM 1 N MET 1 -14.136 1.321 3.616 1.00 0.0 PROA ATOM 2 HT1 MET 1 -14.508 1.808 4.456 1.00 0.0 PROA @@ -887,1618 +887,1618 @@ ATOM 882 HT HOH 121 -20.366 -12.771 -2.7206 1.00 0.00 WATR ATOM 883 OT HOH 122 -17.146 -10.894 -2.7206 1.00 0.00 WATR ATOM 884 HT HOH 122 -16.389 -10.308 -2.7206 1.00 0.00 WATR ATOM 885 HT HOH 122 -17.903 -10.308 -2.7206 1.00 0.00 WATR -ATOM 886 OT HOH 123 -17.146 -13.357 -0.2573 1.00 0.00 WATR -ATOM 887 HT HOH 123 -16.389 -12.771 -0.2573 1.00 0.00 WATR -ATOM 888 HT HOH 123 -17.903 -12.771 -0.2573 1.00 0.00 WATR -ATOM 889 OT HOH 124 -19.609 -10.894 -0.2573 1.00 0.00 WATR -ATOM 890 HT HOH 124 -18.852 -10.308 -0.2573 1.00 0.00 WATR -ATOM 891 HT HOH 124 -20.366 -10.308 -0.2573 1.00 0.00 WATR -ATOM 892 OT HOH 125 -19.609 -13.357 2.20580 1.00 0.00 WATR -ATOM 893 HT HOH 125 -18.852 -12.771 2.20580 1.00 0.00 WATR -ATOM 894 HT HOH 125 -20.366 -12.771 2.20580 1.00 0.00 WATR -ATOM 895 OT HOH 126 -17.146 -10.894 2.20580 1.00 0.00 WATR -ATOM 896 HT HOH 126 -16.389 -10.308 2.20580 1.00 0.00 WATR -ATOM 897 HT HOH 126 -17.903 -10.308 2.20580 1.00 0.00 WATR -ATOM 898 OT HOH 127 -17.146 -13.357 4.66901 1.00 0.00 WATR -ATOM 899 HT HOH 127 -16.389 -12.771 4.66901 1.00 0.00 WATR -ATOM 900 HT HOH 127 -17.903 -12.771 4.66901 1.00 0.00 WATR -ATOM 901 OT HOH 128 -19.609 -10.894 4.66901 1.00 0.00 WATR -ATOM 902 HT HOH 128 -18.852 -10.308 4.66901 1.00 0.00 WATR -ATOM 903 HT HOH 128 -20.366 -10.308 4.66901 1.00 0.00 WATR -ATOM 904 OT HOH 129 -19.609 -13.357 7.13221 1.00 0.00 WATR -ATOM 905 HT HOH 129 -18.852 -12.771 7.13221 1.00 0.00 WATR -ATOM 906 HT HOH 129 -20.366 -12.771 7.13221 1.00 0.00 WATR -ATOM 907 OT HOH 130 -17.146 -10.894 7.13221 1.00 0.00 WATR -ATOM 908 HT HOH 130 -16.389 -10.308 7.13221 1.00 0.00 WATR -ATOM 909 HT HOH 130 -17.903 -10.308 7.13221 1.00 0.00 WATR -ATOM 910 OT HOH 131 -17.146 -13.357 9.59542 1.00 0.00 WATR -ATOM 911 HT HOH 131 -16.389 -12.771 9.59542 1.00 0.00 WATR -ATOM 912 HT HOH 131 -17.903 -12.771 9.59542 1.00 0.00 WATR -ATOM 913 OT HOH 132 -19.609 -10.894 9.59542 1.00 0.00 WATR -ATOM 914 HT HOH 132 -18.852 -10.308 9.59542 1.00 0.00 WATR -ATOM 915 HT HOH 132 -20.366 -10.308 9.59542 1.00 0.00 WATR -ATOM 916 OT HOH 133 -19.609 -8.4312 -12.573 1.00 0.00 WATR -ATOM 917 HT HOH 133 -18.852 -7.8453 -12.573 1.00 0.00 WATR -ATOM 918 HT HOH 133 -20.366 -7.8453 -12.573 1.00 0.00 WATR -ATOM 919 OT HOH 134 -17.146 -5.9680 -12.573 1.00 0.00 WATR -ATOM 920 HT HOH 134 -16.389 -5.3821 -12.573 1.00 0.00 WATR -ATOM 921 HT HOH 134 -17.903 -5.3821 -12.573 1.00 0.00 WATR -ATOM 922 OT HOH 135 -17.146 -8.4312 -10.110 1.00 0.00 WATR -ATOM 923 HT HOH 135 -16.389 -7.8453 -10.110 1.00 0.00 WATR -ATOM 924 HT HOH 135 -17.903 -7.8453 -10.110 1.00 0.00 WATR -ATOM 925 OT HOH 136 -19.609 -5.9680 -10.110 1.00 0.00 WATR -ATOM 926 HT HOH 136 -18.852 -5.3821 -10.110 1.00 0.00 WATR -ATOM 927 HT HOH 136 -20.366 -5.3821 -10.110 1.00 0.00 WATR -ATOM 928 OT HOH 137 -19.609 -8.4312 -7.6470 1.00 0.00 WATR -ATOM 929 HT HOH 137 -18.852 -7.8453 -7.6470 1.00 0.00 WATR -ATOM 930 HT HOH 137 -20.366 -7.8453 -7.6470 1.00 0.00 WATR -ATOM 931 OT HOH 138 -17.146 -5.9680 -7.6470 1.00 0.00 WATR -ATOM 932 HT HOH 138 -16.389 -5.3821 -7.6470 1.00 0.00 WATR -ATOM 933 HT HOH 138 -17.903 -5.3821 -7.6470 1.00 0.00 WATR -ATOM 934 OT HOH 139 -17.146 -8.4312 -5.1838 1.00 0.00 WATR -ATOM 935 HT HOH 139 -16.389 -7.8453 -5.1838 1.00 0.00 WATR -ATOM 936 HT HOH 139 -17.903 -7.8453 -5.1838 1.00 0.00 WATR -ATOM 937 OT HOH 140 -19.609 -5.9680 -5.1838 1.00 0.00 WATR -ATOM 938 HT HOH 140 -18.852 -5.3821 -5.1838 1.00 0.00 WATR -ATOM 939 HT HOH 140 -20.366 -5.3821 -5.1838 1.00 0.00 WATR -ATOM 940 OT HOH 141 -19.609 -8.4312 -2.7206 1.00 0.00 WATR -ATOM 941 HT HOH 141 -18.852 -7.8453 -2.7206 1.00 0.00 WATR -ATOM 942 HT HOH 141 -20.366 -7.8453 -2.7206 1.00 0.00 WATR -ATOM 943 OT HOH 142 -17.146 -5.9680 -2.7206 1.00 0.00 WATR -ATOM 944 HT HOH 142 -16.389 -5.3821 -2.7206 1.00 0.00 WATR -ATOM 945 HT HOH 142 -17.903 -5.3821 -2.7206 1.00 0.00 WATR -ATOM 946 OT HOH 143 -17.146 -8.4312 -0.2573 1.00 0.00 WATR -ATOM 947 HT HOH 143 -16.389 -7.8453 -0.2573 1.00 0.00 WATR -ATOM 948 HT HOH 143 -17.903 -7.8453 -0.2573 1.00 0.00 WATR -ATOM 949 OT HOH 144 -19.609 -5.9680 -0.2573 1.00 0.00 WATR -ATOM 950 HT HOH 144 -18.852 -5.3821 -0.2573 1.00 0.00 WATR -ATOM 951 HT HOH 144 -20.366 -5.3821 -0.2573 1.00 0.00 WATR -ATOM 952 OT HOH 145 -19.609 -8.4312 2.20580 1.00 0.00 WATR -ATOM 953 HT HOH 145 -18.852 -7.8453 2.20580 1.00 0.00 WATR -ATOM 954 HT HOH 145 -20.366 -7.8453 2.20580 1.00 0.00 WATR -ATOM 955 OT HOH 146 -17.146 -5.9680 2.20580 1.00 0.00 WATR -ATOM 956 HT HOH 146 -16.389 -5.3821 2.20580 1.00 0.00 WATR -ATOM 957 HT HOH 146 -17.903 -5.3821 2.20580 1.00 0.00 WATR -ATOM 958 OT HOH 147 -17.146 -8.4312 4.66901 1.00 0.00 WATR -ATOM 959 HT HOH 147 -16.389 -7.8453 4.66901 1.00 0.00 WATR -ATOM 960 HT HOH 147 -17.903 -7.8453 4.66901 1.00 0.00 WATR -ATOM 961 OT HOH 148 -19.609 -5.9680 4.66901 1.00 0.00 WATR -ATOM 962 HT HOH 148 -18.852 -5.3821 4.66901 1.00 0.00 WATR -ATOM 963 HT HOH 148 -20.366 -5.3821 4.66901 1.00 0.00 WATR -ATOM 964 OT HOH 149 -19.609 -8.4312 7.13221 1.00 0.00 WATR -ATOM 965 HT HOH 149 -18.852 -7.8453 7.13221 1.00 0.00 WATR -ATOM 966 HT HOH 149 -20.366 -7.8453 7.13221 1.00 0.00 WATR -ATOM 967 OT HOH 150 -17.146 -5.9680 7.13221 1.00 0.00 WATR -ATOM 968 HT HOH 150 -16.389 -5.3821 7.13221 1.00 0.00 WATR -ATOM 969 HT HOH 150 -17.903 -5.3821 7.13221 1.00 0.00 WATR -ATOM 970 OT HOH 151 -17.146 -8.4312 9.59542 1.00 0.00 WATR -ATOM 971 HT HOH 151 -16.389 -7.8453 9.59542 1.00 0.00 WATR -ATOM 972 HT HOH 151 -17.903 -7.8453 9.59542 1.00 0.00 WATR -ATOM 973 OT HOH 152 -19.609 -5.9680 9.59542 1.00 0.00 WATR -ATOM 974 HT HOH 152 -18.852 -5.3821 9.59542 1.00 0.00 WATR -ATOM 975 HT HOH 152 -20.366 -5.3821 9.59542 1.00 0.00 WATR -ATOM 976 OT HOH 153 -19.609 -3.5048 -12.573 1.00 0.00 WATR -ATOM 977 HT HOH 153 -18.852 -2.9189 -12.573 1.00 0.00 WATR -ATOM 978 HT HOH 153 -20.366 -2.9189 -12.573 1.00 0.00 WATR -ATOM 979 OT HOH 154 -17.146 -1.0416 -12.573 1.00 0.00 WATR -ATOM 980 HT HOH 154 -16.389 -0.4557 -12.573 1.00 0.00 WATR -ATOM 981 HT HOH 154 -17.903 -0.4557 -12.573 1.00 0.00 WATR -ATOM 982 OT HOH 155 -17.146 -3.5048 -10.110 1.00 0.00 WATR -ATOM 983 HT HOH 155 -16.389 -2.9189 -10.110 1.00 0.00 WATR -ATOM 984 HT HOH 155 -17.903 -2.9189 -10.110 1.00 0.00 WATR -ATOM 985 OT HOH 156 -19.609 -1.0416 -10.110 1.00 0.00 WATR -ATOM 986 HT HOH 156 -18.852 -0.4557 -10.110 1.00 0.00 WATR -ATOM 987 HT HOH 156 -20.366 -0.4557 -10.110 1.00 0.00 WATR -ATOM 988 OT HOH 157 -19.609 -3.5048 -7.6470 1.00 0.00 WATR -ATOM 989 HT HOH 157 -18.852 -2.9189 -7.6470 1.00 0.00 WATR -ATOM 990 HT HOH 157 -20.366 -2.9189 -7.6470 1.00 0.00 WATR -ATOM 991 OT HOH 158 -17.146 -1.0416 -7.6470 1.00 0.00 WATR -ATOM 992 HT HOH 158 -16.389 -0.4557 -7.6470 1.00 0.00 WATR -ATOM 993 HT HOH 158 -17.903 -0.4557 -7.6470 1.00 0.00 WATR -ATOM 994 OT HOH 159 -17.146 -3.5048 -5.1838 1.00 0.00 WATR -ATOM 995 HT HOH 159 -16.389 -2.9189 -5.1838 1.00 0.00 WATR -ATOM 996 HT HOH 159 -17.903 -2.9189 -5.1838 1.00 0.00 WATR -ATOM 997 OT HOH 160 -19.609 -1.0416 -5.1838 1.00 0.00 WATR -ATOM 998 HT HOH 160 -18.852 -0.4557 -5.1838 1.00 0.00 WATR -ATOM 999 HT HOH 160 -20.366 -0.4557 -5.1838 1.00 0.00 WATR -ATOM 1000 OT HOH 161 -19.609 -3.5048 -2.7206 1.00 0.00 WATR -ATOM 1001 HT HOH 161 -18.852 -2.9189 -2.7206 1.00 0.00 WATR -ATOM 1002 HT HOH 161 -20.366 -2.9189 -2.7206 1.00 0.00 WATR -ATOM 1003 OT HOH 162 -17.146 -1.0416 -2.7206 1.00 0.00 WATR -ATOM 1004 HT HOH 162 -16.389 -0.4557 -2.7206 1.00 0.00 WATR -ATOM 1005 HT HOH 162 -17.903 -0.4557 -2.7206 1.00 0.00 WATR -ATOM 1006 OT HOH 163 -17.146 -3.5048 -0.2573 1.00 0.00 WATR -ATOM 1007 HT HOH 163 -16.389 -2.9189 -0.2573 1.00 0.00 WATR -ATOM 1008 HT HOH 163 -17.903 -2.9189 -0.2573 1.00 0.00 WATR -ATOM 1009 OT HOH 164 -19.609 -3.5048 2.20580 1.00 0.00 WATR -ATOM 1010 HT HOH 164 -18.852 -2.9189 2.20580 1.00 0.00 WATR -ATOM 1011 HT HOH 164 -20.366 -2.9189 2.20580 1.00 0.00 WATR -ATOM 1012 OT HOH 165 -17.146 -3.5048 4.66901 1.00 0.00 WATR -ATOM 1013 HT HOH 165 -16.389 -2.9189 4.66901 1.00 0.00 WATR -ATOM 1014 HT HOH 165 -17.903 -2.9189 4.66901 1.00 0.00 WATR -ATOM 1015 OT HOH 166 -19.609 -1.0416 4.66901 1.00 0.00 WATR -ATOM 1016 HT HOH 166 -18.852 -0.4557 4.66901 1.00 0.00 WATR -ATOM 1017 HT HOH 166 -20.366 -0.4557 4.66901 1.00 0.00 WATR -ATOM 1018 OT HOH 167 -19.609 -3.5048 7.13221 1.00 0.00 WATR -ATOM 1019 HT HOH 167 -18.852 -2.9189 7.13221 1.00 0.00 WATR -ATOM 1020 HT HOH 167 -20.366 -2.9189 7.13221 1.00 0.00 WATR -ATOM 1021 OT HOH 168 -17.146 -1.0416 7.13221 1.00 0.00 WATR -ATOM 1022 HT HOH 168 -16.389 -0.4557 7.13221 1.00 0.00 WATR -ATOM 1023 HT HOH 168 -17.903 -0.4557 7.13221 1.00 0.00 WATR -ATOM 1024 OT HOH 169 -17.146 -3.5048 9.59542 1.00 0.00 WATR -ATOM 1025 HT HOH 169 -16.389 -2.9189 9.59542 1.00 0.00 WATR -ATOM 1026 HT HOH 169 -17.903 -2.9189 9.59542 1.00 0.00 WATR -ATOM 1027 OT HOH 170 -19.609 -1.0416 9.59542 1.00 0.00 WATR -ATOM 1028 HT HOH 170 -18.852 -0.4557 9.59542 1.00 0.00 WATR -ATOM 1029 HT HOH 170 -20.366 -0.4557 9.59542 1.00 0.00 WATR -ATOM 1030 OT HOH 171 -19.609 1.42160 -12.573 1.00 0.00 WATR -ATOM 1031 HT HOH 171 -18.852 2.00748 -12.573 1.00 0.00 WATR -ATOM 1032 HT HOH 171 -20.366 2.00748 -12.573 1.00 0.00 WATR -ATOM 1033 OT HOH 172 -17.146 3.88480 -12.573 1.00 0.00 WATR -ATOM 1034 HT HOH 172 -16.389 4.47069 -12.573 1.00 0.00 WATR -ATOM 1035 HT HOH 172 -17.903 4.47069 -12.573 1.00 0.00 WATR -ATOM 1036 OT HOH 173 -17.146 1.42160 -10.110 1.00 0.00 WATR -ATOM 1037 HT HOH 173 -16.389 2.00748 -10.110 1.00 0.00 WATR -ATOM 1038 HT HOH 173 -17.903 2.00748 -10.110 1.00 0.00 WATR -ATOM 1039 OT HOH 174 -19.609 3.88480 -10.110 1.00 0.00 WATR -ATOM 1040 HT HOH 174 -18.852 4.47069 -10.110 1.00 0.00 WATR -ATOM 1041 HT HOH 174 -20.366 4.47069 -10.110 1.00 0.00 WATR -ATOM 1042 OT HOH 175 -19.609 1.42160 -7.6470 1.00 0.00 WATR -ATOM 1043 HT HOH 175 -18.852 2.00748 -7.6470 1.00 0.00 WATR -ATOM 1044 HT HOH 175 -20.366 2.00748 -7.6470 1.00 0.00 WATR -ATOM 1045 OT HOH 176 -17.146 3.88480 -7.6470 1.00 0.00 WATR -ATOM 1046 HT HOH 176 -16.389 4.47069 -7.6470 1.00 0.00 WATR -ATOM 1047 HT HOH 176 -17.903 4.47069 -7.6470 1.00 0.00 WATR -ATOM 1048 OT HOH 177 -17.146 1.42160 -5.1838 1.00 0.00 WATR -ATOM 1049 HT HOH 177 -16.389 2.00748 -5.1838 1.00 0.00 WATR -ATOM 1050 HT HOH 177 -17.903 2.00748 -5.1838 1.00 0.00 WATR -ATOM 1051 OT HOH 178 -19.609 3.88480 -5.1838 1.00 0.00 WATR -ATOM 1052 HT HOH 178 -18.852 4.47069 -5.1838 1.00 0.00 WATR -ATOM 1053 HT HOH 178 -20.366 4.47069 -5.1838 1.00 0.00 WATR -ATOM 1054 OT HOH 179 -19.609 1.42160 -2.7206 1.00 0.00 WATR -ATOM 1055 HT HOH 179 -18.852 2.00748 -2.7206 1.00 0.00 WATR -ATOM 1056 HT HOH 179 -20.366 2.00748 -2.7206 1.00 0.00 WATR -ATOM 1057 OT HOH 180 -17.146 3.88480 -2.7206 1.00 0.00 WATR -ATOM 1058 HT HOH 180 -16.389 4.47069 -2.7206 1.00 0.00 WATR -ATOM 1059 HT HOH 180 -17.903 4.47069 -2.7206 1.00 0.00 WATR -ATOM 1060 OT HOH 181 -19.609 3.88480 -0.2573 1.00 0.00 WATR -ATOM 1061 HT HOH 181 -18.852 4.47069 -0.2573 1.00 0.00 WATR -ATOM 1062 HT HOH 181 -20.366 4.47069 -0.2573 1.00 0.00 WATR -ATOM 1063 OT HOH 182 -17.146 3.88480 2.20580 1.00 0.00 WATR -ATOM 1064 HT HOH 182 -16.389 4.47069 2.20580 1.00 0.00 WATR -ATOM 1065 HT HOH 182 -17.903 4.47069 2.20580 1.00 0.00 WATR -ATOM 1066 OT HOH 183 -17.146 1.42160 4.66901 1.00 0.00 WATR -ATOM 1067 HT HOH 183 -16.389 2.00748 4.66901 1.00 0.00 WATR -ATOM 1068 HT HOH 183 -17.903 2.00748 4.66901 1.00 0.00 WATR -ATOM 1069 OT HOH 184 -19.609 3.88480 4.66901 1.00 0.00 WATR -ATOM 1070 HT HOH 184 -18.852 4.47069 4.66901 1.00 0.00 WATR -ATOM 1071 HT HOH 184 -20.366 4.47069 4.66901 1.00 0.00 WATR -ATOM 1072 OT HOH 185 -19.609 1.42160 7.13221 1.00 0.00 WATR -ATOM 1073 HT HOH 185 -18.852 2.00748 7.13221 1.00 0.00 WATR -ATOM 1074 HT HOH 185 -20.366 2.00748 7.13221 1.00 0.00 WATR -ATOM 1075 OT HOH 186 -17.146 3.88480 7.13221 1.00 0.00 WATR -ATOM 1076 HT HOH 186 -16.389 4.47069 7.13221 1.00 0.00 WATR -ATOM 1077 HT HOH 186 -17.903 4.47069 7.13221 1.00 0.00 WATR -ATOM 1078 OT HOH 187 -17.146 1.42160 9.59542 1.00 0.00 WATR -ATOM 1079 HT HOH 187 -16.389 2.00748 9.59542 1.00 0.00 WATR -ATOM 1080 HT HOH 187 -17.903 2.00748 9.59542 1.00 0.00 WATR -ATOM 1081 OT HOH 188 -19.609 3.88480 9.59542 1.00 0.00 WATR -ATOM 1082 HT HOH 188 -18.852 4.47069 9.59542 1.00 0.00 WATR -ATOM 1083 HT HOH 188 -20.366 4.47069 9.59542 1.00 0.00 WATR -ATOM 1084 OT HOH 189 -19.609 6.34801 -12.573 1.00 0.00 WATR -ATOM 1085 HT HOH 189 -18.852 6.93389 -12.573 1.00 0.00 WATR -ATOM 1086 HT HOH 189 -20.366 6.93389 -12.573 1.00 0.00 WATR -ATOM 1087 OT HOH 190 -17.146 8.81121 -12.573 1.00 0.00 WATR -ATOM 1088 HT HOH 190 -16.389 9.39710 -12.573 1.00 0.00 WATR -ATOM 1089 HT HOH 190 -17.903 9.39710 -12.573 1.00 0.00 WATR -ATOM 1090 OT HOH 191 -17.146 6.34801 -10.110 1.00 0.00 WATR -ATOM 1091 HT HOH 191 -16.389 6.93389 -10.110 1.00 0.00 WATR -ATOM 1092 HT HOH 191 -17.903 6.93389 -10.110 1.00 0.00 WATR -ATOM 1093 OT HOH 192 -19.609 8.81121 -10.110 1.00 0.00 WATR -ATOM 1094 HT HOH 192 -18.852 9.39710 -10.110 1.00 0.00 WATR -ATOM 1095 HT HOH 192 -20.366 9.39710 -10.110 1.00 0.00 WATR -ATOM 1096 OT HOH 193 -19.609 6.34801 -7.6470 1.00 0.00 WATR -ATOM 1097 HT HOH 193 -18.852 6.93389 -7.6470 1.00 0.00 WATR -ATOM 1098 HT HOH 193 -20.366 6.93389 -7.6470 1.00 0.00 WATR -ATOM 1099 OT HOH 194 -17.146 8.81121 -7.6470 1.00 0.00 WATR -ATOM 1100 HT HOH 194 -16.389 9.39710 -7.6470 1.00 0.00 WATR -ATOM 1101 HT HOH 194 -17.903 9.39710 -7.6470 1.00 0.00 WATR -ATOM 1102 OT HOH 195 -17.146 6.34801 -5.1838 1.00 0.00 WATR -ATOM 1103 HT HOH 195 -16.389 6.93389 -5.1838 1.00 0.00 WATR -ATOM 1104 HT HOH 195 -17.903 6.93389 -5.1838 1.00 0.00 WATR -ATOM 1105 OT HOH 196 -19.609 8.81121 -5.1838 1.00 0.00 WATR -ATOM 1106 HT HOH 196 -18.852 9.39710 -5.1838 1.00 0.00 WATR -ATOM 1107 HT HOH 196 -20.366 9.39710 -5.1838 1.00 0.00 WATR -ATOM 1108 OT HOH 197 -19.609 6.34801 -2.7206 1.00 0.00 WATR -ATOM 1109 HT HOH 197 -18.852 6.93389 -2.7206 1.00 0.00 WATR -ATOM 1110 HT HOH 197 -20.366 6.93389 -2.7206 1.00 0.00 WATR -ATOM 1111 OT HOH 198 -19.609 8.81121 -0.2573 1.00 0.00 WATR -ATOM 1112 HT HOH 198 -18.852 9.39710 -0.2573 1.00 0.00 WATR -ATOM 1113 HT HOH 198 -20.366 9.39710 -0.2573 1.00 0.00 WATR -ATOM 1114 OT HOH 199 -19.609 6.34801 2.20580 1.00 0.00 WATR -ATOM 1115 HT HOH 199 -18.852 6.93389 2.20580 1.00 0.00 WATR -ATOM 1116 HT HOH 199 -20.366 6.93389 2.20580 1.00 0.00 WATR -ATOM 1117 OT HOH 200 -17.146 8.81121 2.20580 1.00 0.00 WATR -ATOM 1118 HT HOH 200 -16.389 9.39710 2.20580 1.00 0.00 WATR -ATOM 1119 HT HOH 200 -17.903 9.39710 2.20580 1.00 0.00 WATR -ATOM 1120 OT HOH 201 -17.146 6.34801 4.66901 1.00 0.00 WATR -ATOM 1121 HT HOH 201 -16.389 6.93389 4.66901 1.00 0.00 WATR -ATOM 1122 HT HOH 201 -17.903 6.93389 4.66901 1.00 0.00 WATR -ATOM 1123 OT HOH 202 -19.609 8.81121 4.66901 1.00 0.00 WATR -ATOM 1124 HT HOH 202 -18.852 9.39710 4.66901 1.00 0.00 WATR -ATOM 1125 HT HOH 202 -20.366 9.39710 4.66901 1.00 0.00 WATR -ATOM 1126 OT HOH 203 -19.609 6.34801 7.13221 1.00 0.00 WATR -ATOM 1127 HT HOH 203 -18.852 6.93389 7.13221 1.00 0.00 WATR -ATOM 1128 HT HOH 203 -20.366 6.93389 7.13221 1.00 0.00 WATR -ATOM 1129 OT HOH 204 -17.146 8.81121 7.13221 1.00 0.00 WATR -ATOM 1130 HT HOH 204 -16.389 9.39710 7.13221 1.00 0.00 WATR -ATOM 1131 HT HOH 204 -17.903 9.39710 7.13221 1.00 0.00 WATR -ATOM 1132 OT HOH 205 -17.146 6.34801 9.59542 1.00 0.00 WATR -ATOM 1133 HT HOH 205 -16.389 6.93389 9.59542 1.00 0.00 WATR -ATOM 1134 HT HOH 205 -17.903 6.93389 9.59542 1.00 0.00 WATR -ATOM 1135 OT HOH 206 -19.609 8.81121 9.59542 1.00 0.00 WATR -ATOM 1136 HT HOH 206 -18.852 9.39710 9.59542 1.00 0.00 WATR -ATOM 1137 HT HOH 206 -20.366 9.39710 9.59542 1.00 0.00 WATR -ATOM 1138 OT HOH 207 -19.609 11.2744 -12.573 1.00 0.00 WATR -ATOM 1139 HT HOH 207 -18.852 11.8603 -12.573 1.00 0.00 WATR -ATOM 1140 HT HOH 207 -20.366 11.8603 -12.573 1.00 0.00 WATR -ATOM 1141 OT HOH 208 -17.146 13.7376 -12.573 1.00 0.00 WATR -ATOM 1142 HT HOH 208 -16.389 14.3235 -12.573 1.00 0.00 WATR -ATOM 1143 HT HOH 208 -17.903 14.3235 -12.573 1.00 0.00 WATR -ATOM 1144 OT HOH 209 -17.146 11.2744 -10.110 1.00 0.00 WATR -ATOM 1145 HT HOH 209 -16.389 11.8603 -10.110 1.00 0.00 WATR -ATOM 1146 HT HOH 209 -17.903 11.8603 -10.110 1.00 0.00 WATR -ATOM 1147 OT HOH 210 -19.609 13.7376 -10.110 1.00 0.00 WATR -ATOM 1148 HT HOH 210 -18.852 14.3235 -10.110 1.00 0.00 WATR -ATOM 1149 HT HOH 210 -20.366 14.3235 -10.110 1.00 0.00 WATR -ATOM 1150 OT HOH 211 -19.609 11.2744 -7.6470 1.00 0.00 WATR -ATOM 1151 HT HOH 211 -18.852 11.8603 -7.6470 1.00 0.00 WATR -ATOM 1152 HT HOH 211 -20.366 11.8603 -7.6470 1.00 0.00 WATR -ATOM 1153 OT HOH 212 -17.146 13.7376 -7.6470 1.00 0.00 WATR -ATOM 1154 HT HOH 212 -16.389 14.3235 -7.6470 1.00 0.00 WATR -ATOM 1155 HT HOH 212 -17.903 14.3235 -7.6470 1.00 0.00 WATR -ATOM 1156 OT HOH 213 -17.146 11.2744 -5.1838 1.00 0.00 WATR -ATOM 1157 HT HOH 213 -16.389 11.8603 -5.1838 1.00 0.00 WATR -ATOM 1158 HT HOH 213 -17.903 11.8603 -5.1838 1.00 0.00 WATR -ATOM 1159 OT HOH 214 -19.609 13.7376 -5.1838 1.00 0.00 WATR -ATOM 1160 HT HOH 214 -18.852 14.3235 -5.1838 1.00 0.00 WATR -ATOM 1161 HT HOH 214 -20.366 14.3235 -5.1838 1.00 0.00 WATR -ATOM 1162 OT HOH 215 -19.609 11.2744 -2.7206 1.00 0.00 WATR -ATOM 1163 HT HOH 215 -18.852 11.8603 -2.7206 1.00 0.00 WATR -ATOM 1164 HT HOH 215 -20.366 11.8603 -2.7206 1.00 0.00 WATR -ATOM 1165 OT HOH 216 -17.146 13.7376 -2.7206 1.00 0.00 WATR -ATOM 1166 HT HOH 216 -16.389 14.3235 -2.7206 1.00 0.00 WATR -ATOM 1167 HT HOH 216 -17.903 14.3235 -2.7206 1.00 0.00 WATR -ATOM 1168 OT HOH 217 -17.146 11.2744 -0.2573 1.00 0.00 WATR -ATOM 1169 HT HOH 217 -16.389 11.8603 -0.2573 1.00 0.00 WATR -ATOM 1170 HT HOH 217 -17.903 11.8603 -0.2573 1.00 0.00 WATR -ATOM 1171 OT HOH 218 -19.609 13.7376 -0.2573 1.00 0.00 WATR -ATOM 1172 HT HOH 218 -18.852 14.3235 -0.2573 1.00 0.00 WATR -ATOM 1173 HT HOH 218 -20.366 14.3235 -0.2573 1.00 0.00 WATR -ATOM 1174 OT HOH 219 -19.609 11.2744 2.20580 1.00 0.00 WATR -ATOM 1175 HT HOH 219 -18.852 11.8603 2.20580 1.00 0.00 WATR -ATOM 1176 HT HOH 219 -20.366 11.8603 2.20580 1.00 0.00 WATR -ATOM 1177 OT HOH 220 -17.146 13.7376 2.20580 1.00 0.00 WATR -ATOM 1178 HT HOH 220 -16.389 14.3235 2.20580 1.00 0.00 WATR -ATOM 1179 HT HOH 220 -17.903 14.3235 2.20580 1.00 0.00 WATR -ATOM 1180 OT HOH 221 -17.146 11.2744 4.66901 1.00 0.00 WATR -ATOM 1181 HT HOH 221 -16.389 11.8603 4.66901 1.00 0.00 WATR -ATOM 1182 HT HOH 221 -17.903 11.8603 4.66901 1.00 0.00 WATR -ATOM 1183 OT HOH 222 -19.609 13.7376 4.66901 1.00 0.00 WATR -ATOM 1184 HT HOH 222 -18.852 14.3235 4.66901 1.00 0.00 WATR -ATOM 1185 HT HOH 222 -20.366 14.3235 4.66901 1.00 0.00 WATR -ATOM 1186 OT HOH 223 -19.609 11.2744 7.13221 1.00 0.00 WATR -ATOM 1187 HT HOH 223 -18.852 11.8603 7.13221 1.00 0.00 WATR -ATOM 1188 HT HOH 223 -20.366 11.8603 7.13221 1.00 0.00 WATR -ATOM 1189 OT HOH 224 -17.146 13.7376 7.13221 1.00 0.00 WATR -ATOM 1190 HT HOH 224 -16.389 14.3235 7.13221 1.00 0.00 WATR -ATOM 1191 HT HOH 224 -17.903 14.3235 7.13221 1.00 0.00 WATR -ATOM 1192 OT HOH 225 -17.146 11.2744 9.59542 1.00 0.00 WATR -ATOM 1193 HT HOH 225 -16.389 11.8603 9.59542 1.00 0.00 WATR -ATOM 1194 HT HOH 225 -17.903 11.8603 9.59542 1.00 0.00 WATR -ATOM 1195 OT HOH 226 -19.609 13.7376 9.59542 1.00 0.00 WATR -ATOM 1196 HT HOH 226 -18.852 14.3235 9.59542 1.00 0.00 WATR -ATOM 1197 HT HOH 226 -20.366 14.3235 9.59542 1.00 0.00 WATR -ATOM 1198 OT HOH 227 -14.683 -13.357 -12.573 1.00 0.00 WATR -ATOM 1199 HT HOH 227 -13.926 -12.771 -12.573 1.00 0.00 WATR -ATOM 1200 HT HOH 227 -15.440 -12.771 -12.573 1.00 0.00 WATR -ATOM 1201 OT HOH 228 -12.220 -10.894 -12.573 1.00 0.00 WATR -ATOM 1202 HT HOH 228 -11.463 -10.308 -12.573 1.00 0.00 WATR -ATOM 1203 HT HOH 228 -12.977 -10.308 -12.573 1.00 0.00 WATR -ATOM 1204 OT HOH 229 -12.220 -13.357 -10.110 1.00 0.00 WATR -ATOM 1205 HT HOH 229 -11.463 -12.771 -10.110 1.00 0.00 WATR -ATOM 1206 HT HOH 229 -12.977 -12.771 -10.110 1.00 0.00 WATR -ATOM 1207 OT HOH 230 -14.683 -10.894 -10.110 1.00 0.00 WATR -ATOM 1208 HT HOH 230 -13.926 -10.308 -10.110 1.00 0.00 WATR -ATOM 1209 HT HOH 230 -15.440 -10.308 -10.110 1.00 0.00 WATR -ATOM 1210 OT HOH 231 -14.683 -13.357 -7.6470 1.00 0.00 WATR -ATOM 1211 HT HOH 231 -13.926 -12.771 -7.6470 1.00 0.00 WATR -ATOM 1212 HT HOH 231 -15.440 -12.771 -7.6470 1.00 0.00 WATR -ATOM 1213 OT HOH 232 -12.220 -10.894 -7.6470 1.00 0.00 WATR -ATOM 1214 HT HOH 232 -11.463 -10.308 -7.6470 1.00 0.00 WATR -ATOM 1215 HT HOH 232 -12.977 -10.308 -7.6470 1.00 0.00 WATR -ATOM 1216 OT HOH 233 -12.220 -13.357 -5.1838 1.00 0.00 WATR -ATOM 1217 HT HOH 233 -11.463 -12.771 -5.1838 1.00 0.00 WATR -ATOM 1218 HT HOH 233 -12.977 -12.771 -5.1838 1.00 0.00 WATR -ATOM 1219 OT HOH 234 -14.683 -10.894 -5.1838 1.00 0.00 WATR -ATOM 1220 HT HOH 234 -13.926 -10.308 -5.1838 1.00 0.00 WATR -ATOM 1221 HT HOH 234 -15.440 -10.308 -5.1838 1.00 0.00 WATR -ATOM 1222 OT HOH 235 -14.683 -13.357 -2.7206 1.00 0.00 WATR -ATOM 1223 HT HOH 235 -13.926 -12.771 -2.7206 1.00 0.00 WATR -ATOM 1224 HT HOH 235 -15.440 -12.771 -2.7206 1.00 0.00 WATR -ATOM 1225 OT HOH 236 -14.683 -10.894 -0.2573 1.00 0.00 WATR -ATOM 1226 HT HOH 236 -13.926 -10.308 -0.2573 1.00 0.00 WATR -ATOM 1227 HT HOH 236 -15.440 -10.308 -0.2573 1.00 0.00 WATR -ATOM 1228 OT HOH 237 -14.683 -13.357 2.20580 1.00 0.00 WATR -ATOM 1229 HT HOH 237 -13.926 -12.771 2.20580 1.00 0.00 WATR -ATOM 1230 HT HOH 237 -15.440 -12.771 2.20580 1.00 0.00 WATR -ATOM 1231 OT HOH 238 -12.220 -13.357 4.66901 1.00 0.00 WATR -ATOM 1232 HT HOH 238 -11.463 -12.771 4.66901 1.00 0.00 WATR -ATOM 1233 HT HOH 238 -12.977 -12.771 4.66901 1.00 0.00 WATR -ATOM 1234 OT HOH 239 -14.683 -10.894 4.66901 1.00 0.00 WATR -ATOM 1235 HT HOH 239 -13.926 -10.308 4.66901 1.00 0.00 WATR -ATOM 1236 HT HOH 239 -15.440 -10.308 4.66901 1.00 0.00 WATR -ATOM 1237 OT HOH 240 -14.683 -13.357 7.13221 1.00 0.00 WATR -ATOM 1238 HT HOH 240 -13.926 -12.771 7.13221 1.00 0.00 WATR -ATOM 1239 HT HOH 240 -15.440 -12.771 7.13221 1.00 0.00 WATR -ATOM 1240 OT HOH 241 -12.220 -10.894 7.13221 1.00 0.00 WATR -ATOM 1241 HT HOH 241 -11.463 -10.308 7.13221 1.00 0.00 WATR -ATOM 1242 HT HOH 241 -12.977 -10.308 7.13221 1.00 0.00 WATR -ATOM 1243 OT HOH 242 -12.220 -13.357 9.59542 1.00 0.00 WATR -ATOM 1244 HT HOH 242 -11.463 -12.771 9.59542 1.00 0.00 WATR -ATOM 1245 HT HOH 242 -12.977 -12.771 9.59542 1.00 0.00 WATR -ATOM 1246 OT HOH 243 -14.683 -10.894 9.59542 1.00 0.00 WATR -ATOM 1247 HT HOH 243 -13.926 -10.308 9.59542 1.00 0.00 WATR -ATOM 1248 HT HOH 243 -15.440 -10.308 9.59542 1.00 0.00 WATR -ATOM 1249 OT HOH 244 -14.683 -8.4312 -12.573 1.00 0.00 WATR -ATOM 1250 HT HOH 244 -13.926 -7.8453 -12.573 1.00 0.00 WATR -ATOM 1251 HT HOH 244 -15.440 -7.8453 -12.573 1.00 0.00 WATR -ATOM 1252 OT HOH 245 -12.220 -5.9680 -12.573 1.00 0.00 WATR -ATOM 1253 HT HOH 245 -11.463 -5.3821 -12.573 1.00 0.00 WATR -ATOM 1254 HT HOH 245 -12.977 -5.3821 -12.573 1.00 0.00 WATR -ATOM 1255 OT HOH 246 -12.220 -8.4312 -10.110 1.00 0.00 WATR -ATOM 1256 HT HOH 246 -11.463 -7.8453 -10.110 1.00 0.00 WATR -ATOM 1257 HT HOH 246 -12.977 -7.8453 -10.110 1.00 0.00 WATR -ATOM 1258 OT HOH 247 -14.683 -5.9680 -10.110 1.00 0.00 WATR -ATOM 1259 HT HOH 247 -13.926 -5.3821 -10.110 1.00 0.00 WATR -ATOM 1260 HT HOH 247 -15.440 -5.3821 -10.110 1.00 0.00 WATR -ATOM 1261 OT HOH 248 -14.683 -8.4312 -7.6470 1.00 0.00 WATR -ATOM 1262 HT HOH 248 -13.926 -7.8453 -7.6470 1.00 0.00 WATR -ATOM 1263 HT HOH 248 -15.440 -7.8453 -7.6470 1.00 0.00 WATR -ATOM 1264 OT HOH 249 -14.683 -8.4312 -2.7206 1.00 0.00 WATR -ATOM 1265 HT HOH 249 -13.926 -7.8453 -2.7206 1.00 0.00 WATR -ATOM 1266 HT HOH 249 -15.440 -7.8453 -2.7206 1.00 0.00 WATR -ATOM 1267 OT HOH 250 -14.683 -8.4312 7.13221 1.00 0.00 WATR -ATOM 1268 HT HOH 250 -13.926 -7.8453 7.13221 1.00 0.00 WATR -ATOM 1269 HT HOH 250 -15.440 -7.8453 7.13221 1.00 0.00 WATR -ATOM 1270 OT HOH 251 -12.220 -5.9680 7.13221 1.00 0.00 WATR -ATOM 1271 HT HOH 251 -11.463 -5.3821 7.13221 1.00 0.00 WATR -ATOM 1272 HT HOH 251 -12.977 -5.3821 7.13221 1.00 0.00 WATR -ATOM 1273 OT HOH 252 -12.220 -8.4312 9.59542 1.00 0.00 WATR -ATOM 1274 HT HOH 252 -11.463 -7.8453 9.59542 1.00 0.00 WATR -ATOM 1275 HT HOH 252 -12.977 -7.8453 9.59542 1.00 0.00 WATR -ATOM 1276 OT HOH 253 -14.683 -5.9680 9.59542 1.00 0.00 WATR -ATOM 1277 HT HOH 253 -13.926 -5.3821 9.59542 1.00 0.00 WATR -ATOM 1278 HT HOH 253 -15.440 -5.3821 9.59542 1.00 0.00 WATR -ATOM 1279 OT HOH 254 -14.683 -3.5048 -12.573 1.00 0.00 WATR -ATOM 1280 HT HOH 254 -13.926 -2.9189 -12.573 1.00 0.00 WATR -ATOM 1281 HT HOH 254 -15.440 -2.9189 -12.573 1.00 0.00 WATR -ATOM 1282 OT HOH 255 -12.220 -1.0416 -12.573 1.00 0.00 WATR -ATOM 1283 HT HOH 255 -11.463 -0.4557 -12.573 1.00 0.00 WATR -ATOM 1284 HT HOH 255 -12.977 -0.4557 -12.573 1.00 0.00 WATR -ATOM 1285 OT HOH 256 -12.220 -3.5048 -10.110 1.00 0.00 WATR -ATOM 1286 HT HOH 256 -11.463 -2.9189 -10.110 1.00 0.00 WATR -ATOM 1287 HT HOH 256 -12.977 -2.9189 -10.110 1.00 0.00 WATR -ATOM 1288 OT HOH 257 -14.683 -1.0416 -10.110 1.00 0.00 WATR -ATOM 1289 HT HOH 257 -13.926 -0.4557 -10.110 1.00 0.00 WATR -ATOM 1290 HT HOH 257 -15.440 -0.4557 -10.110 1.00 0.00 WATR -ATOM 1291 OT HOH 258 -14.683 -3.5048 -7.6470 1.00 0.00 WATR -ATOM 1292 HT HOH 258 -13.926 -2.9189 -7.6470 1.00 0.00 WATR -ATOM 1293 HT HOH 258 -15.440 -2.9189 -7.6470 1.00 0.00 WATR -ATOM 1294 OT HOH 259 -12.220 -1.0416 -7.6470 1.00 0.00 WATR -ATOM 1295 HT HOH 259 -11.463 -0.4557 -7.6470 1.00 0.00 WATR -ATOM 1296 HT HOH 259 -12.977 -0.4557 -7.6470 1.00 0.00 WATR -ATOM 1297 OT HOH 260 -14.683 -1.0416 -5.1838 1.00 0.00 WATR -ATOM 1298 HT HOH 260 -13.926 -0.4557 -5.1838 1.00 0.00 WATR -ATOM 1299 HT HOH 260 -15.440 -0.4557 -5.1838 1.00 0.00 WATR -ATOM 1300 OT HOH 261 -14.683 -3.5048 -2.7206 1.00 0.00 WATR -ATOM 1301 HT HOH 261 -13.926 -2.9189 -2.7206 1.00 0.00 WATR -ATOM 1302 HT HOH 261 -15.440 -2.9189 -2.7206 1.00 0.00 WATR -ATOM 1303 OT HOH 262 -14.683 -3.5048 7.13221 1.00 0.00 WATR -ATOM 1304 HT HOH 262 -13.926 -2.9189 7.13221 1.00 0.00 WATR -ATOM 1305 HT HOH 262 -15.440 -2.9189 7.13221 1.00 0.00 WATR -ATOM 1306 OT HOH 263 -12.220 -3.5048 9.59542 1.00 0.00 WATR -ATOM 1307 HT HOH 263 -11.463 -2.9189 9.59542 1.00 0.00 WATR -ATOM 1308 HT HOH 263 -12.977 -2.9189 9.59542 1.00 0.00 WATR -ATOM 1309 OT HOH 264 -14.683 -1.0416 9.59542 1.00 0.00 WATR -ATOM 1310 HT HOH 264 -13.926 -0.4557 9.59542 1.00 0.00 WATR -ATOM 1311 HT HOH 264 -15.440 -0.4557 9.59542 1.00 0.00 WATR -ATOM 1312 OT HOH 265 -14.683 1.42160 -12.573 1.00 0.00 WATR -ATOM 1313 HT HOH 265 -13.926 2.00748 -12.573 1.00 0.00 WATR -ATOM 1314 HT HOH 265 -15.440 2.00748 -12.573 1.00 0.00 WATR -ATOM 1315 OT HOH 266 -12.220 3.88480 -12.573 1.00 0.00 WATR -ATOM 1316 HT HOH 266 -11.463 4.47069 -12.573 1.00 0.00 WATR -ATOM 1317 HT HOH 266 -12.977 4.47069 -12.573 1.00 0.00 WATR -ATOM 1318 OT HOH 267 -12.220 1.42160 -10.110 1.00 0.00 WATR -ATOM 1319 HT HOH 267 -11.463 2.00748 -10.110 1.00 0.00 WATR -ATOM 1320 HT HOH 267 -12.977 2.00748 -10.110 1.00 0.00 WATR -ATOM 1321 OT HOH 268 -14.683 3.88480 -10.110 1.00 0.00 WATR -ATOM 1322 HT HOH 268 -13.926 4.47069 -10.110 1.00 0.00 WATR -ATOM 1323 HT HOH 268 -15.440 4.47069 -10.110 1.00 0.00 WATR -ATOM 1324 OT HOH 269 -14.683 1.42160 -7.6470 1.00 0.00 WATR -ATOM 1325 HT HOH 269 -13.926 2.00748 -7.6470 1.00 0.00 WATR -ATOM 1326 HT HOH 269 -15.440 2.00748 -7.6470 1.00 0.00 WATR -ATOM 1327 OT HOH 270 -14.683 1.42160 7.13221 1.00 0.00 WATR -ATOM 1328 HT HOH 270 -13.926 2.00748 7.13221 1.00 0.00 WATR -ATOM 1329 HT HOH 270 -15.440 2.00748 7.13221 1.00 0.00 WATR -ATOM 1330 OT HOH 271 -14.683 6.34801 -12.573 1.00 0.00 WATR -ATOM 1331 HT HOH 271 -13.926 6.93389 -12.573 1.00 0.00 WATR -ATOM 1332 HT HOH 271 -15.440 6.93389 -12.573 1.00 0.00 WATR -ATOM 1333 OT HOH 272 -12.220 8.81121 -12.573 1.00 0.00 WATR -ATOM 1334 HT HOH 272 -11.463 9.39710 -12.573 1.00 0.00 WATR -ATOM 1335 HT HOH 272 -12.977 9.39710 -12.573 1.00 0.00 WATR -ATOM 1336 OT HOH 273 -12.220 6.34801 -10.110 1.00 0.00 WATR -ATOM 1337 HT HOH 273 -11.463 6.93389 -10.110 1.00 0.00 WATR -ATOM 1338 HT HOH 273 -12.977 6.93389 -10.110 1.00 0.00 WATR -ATOM 1339 OT HOH 274 -14.683 8.81121 -10.110 1.00 0.00 WATR -ATOM 1340 HT HOH 274 -13.926 9.39710 -10.110 1.00 0.00 WATR -ATOM 1341 HT HOH 274 -15.440 9.39710 -10.110 1.00 0.00 WATR -ATOM 1342 OT HOH 275 -14.683 6.34801 -7.6470 1.00 0.00 WATR -ATOM 1343 HT HOH 275 -13.926 6.93389 -7.6470 1.00 0.00 WATR -ATOM 1344 HT HOH 275 -15.440 6.93389 -7.6470 1.00 0.00 WATR -ATOM 1345 OT HOH 276 -12.220 8.81121 -7.6470 1.00 0.00 WATR -ATOM 1346 HT HOH 276 -11.463 9.39710 -7.6470 1.00 0.00 WATR -ATOM 1347 HT HOH 276 -12.977 9.39710 -7.6470 1.00 0.00 WATR -ATOM 1348 OT HOH 277 -12.220 6.34801 4.66901 1.00 0.00 WATR -ATOM 1349 HT HOH 277 -11.463 6.93389 4.66901 1.00 0.00 WATR -ATOM 1350 HT HOH 277 -12.977 6.93389 4.66901 1.00 0.00 WATR -ATOM 1351 OT HOH 278 -14.683 8.81121 4.66901 1.00 0.00 WATR -ATOM 1352 HT HOH 278 -13.926 9.39710 4.66901 1.00 0.00 WATR -ATOM 1353 HT HOH 278 -15.440 9.39710 4.66901 1.00 0.00 WATR -ATOM 1354 OT HOH 279 -14.683 6.34801 7.13221 1.00 0.00 WATR -ATOM 1355 HT HOH 279 -13.926 6.93389 7.13221 1.00 0.00 WATR -ATOM 1356 HT HOH 279 -15.440 6.93389 7.13221 1.00 0.00 WATR -ATOM 1357 OT HOH 280 -12.220 8.81121 7.13221 1.00 0.00 WATR -ATOM 1358 HT HOH 280 -11.463 9.39710 7.13221 1.00 0.00 WATR -ATOM 1359 HT HOH 280 -12.977 9.39710 7.13221 1.00 0.00 WATR -ATOM 1360 OT HOH 281 -14.683 8.81121 9.59542 1.00 0.00 WATR -ATOM 1361 HT HOH 281 -13.926 9.39710 9.59542 1.00 0.00 WATR -ATOM 1362 HT HOH 281 -15.440 9.39710 9.59542 1.00 0.00 WATR -ATOM 1363 OT HOH 282 -14.683 11.2744 -12.573 1.00 0.00 WATR -ATOM 1364 HT HOH 282 -13.926 11.8603 -12.573 1.00 0.00 WATR -ATOM 1365 HT HOH 282 -15.440 11.8603 -12.573 1.00 0.00 WATR -ATOM 1366 OT HOH 283 -12.220 13.7376 -12.573 1.00 0.00 WATR -ATOM 1367 HT HOH 283 -11.463 14.3235 -12.573 1.00 0.00 WATR -ATOM 1368 HT HOH 283 -12.977 14.3235 -12.573 1.00 0.00 WATR -ATOM 1369 OT HOH 284 -12.220 11.2744 -10.110 1.00 0.00 WATR -ATOM 1370 HT HOH 284 -11.463 11.8603 -10.110 1.00 0.00 WATR -ATOM 1371 HT HOH 284 -12.977 11.8603 -10.110 1.00 0.00 WATR -ATOM 1372 OT HOH 285 -14.683 13.7376 -10.110 1.00 0.00 WATR -ATOM 1373 HT HOH 285 -13.926 14.3235 -10.110 1.00 0.00 WATR -ATOM 1374 HT HOH 285 -15.440 14.3235 -10.110 1.00 0.00 WATR -ATOM 1375 OT HOH 286 -14.683 11.2744 -7.6470 1.00 0.00 WATR -ATOM 1376 HT HOH 286 -13.926 11.8603 -7.6470 1.00 0.00 WATR -ATOM 1377 HT HOH 286 -15.440 11.8603 -7.6470 1.00 0.00 WATR -ATOM 1378 OT HOH 287 -12.220 13.7376 -7.6470 1.00 0.00 WATR -ATOM 1379 HT HOH 287 -11.463 14.3235 -7.6470 1.00 0.00 WATR -ATOM 1380 HT HOH 287 -12.977 14.3235 -7.6470 1.00 0.00 WATR -ATOM 1381 OT HOH 288 -12.220 11.2744 -5.1838 1.00 0.00 WATR -ATOM 1382 HT HOH 288 -11.463 11.8603 -5.1838 1.00 0.00 WATR -ATOM 1383 HT HOH 288 -12.977 11.8603 -5.1838 1.00 0.00 WATR -ATOM 1384 OT HOH 289 -14.683 13.7376 -5.1838 1.00 0.00 WATR -ATOM 1385 HT HOH 289 -13.926 14.3235 -5.1838 1.00 0.00 WATR -ATOM 1386 HT HOH 289 -15.440 14.3235 -5.1838 1.00 0.00 WATR -ATOM 1387 OT HOH 290 -14.683 11.2744 -2.7206 1.00 0.00 WATR -ATOM 1388 HT HOH 290 -13.926 11.8603 -2.7206 1.00 0.00 WATR -ATOM 1389 HT HOH 290 -15.440 11.8603 -2.7206 1.00 0.00 WATR -ATOM 1390 OT HOH 291 -12.220 13.7376 -2.7206 1.00 0.00 WATR -ATOM 1391 HT HOH 291 -11.463 14.3235 -2.7206 1.00 0.00 WATR -ATOM 1392 HT HOH 291 -12.977 14.3235 -2.7206 1.00 0.00 WATR -ATOM 1393 OT HOH 292 -12.220 11.2744 -0.2573 1.00 0.00 WATR -ATOM 1394 HT HOH 292 -11.463 11.8603 -0.2573 1.00 0.00 WATR -ATOM 1395 HT HOH 292 -12.977 11.8603 -0.2573 1.00 0.00 WATR -ATOM 1396 OT HOH 293 -14.683 13.7376 -0.2573 1.00 0.00 WATR -ATOM 1397 HT HOH 293 -13.926 14.3235 -0.2573 1.00 0.00 WATR -ATOM 1398 HT HOH 293 -15.440 14.3235 -0.2573 1.00 0.00 WATR -ATOM 1399 OT HOH 294 -14.683 11.2744 2.20580 1.00 0.00 WATR -ATOM 1400 HT HOH 294 -13.926 11.8603 2.20580 1.00 0.00 WATR -ATOM 1401 HT HOH 294 -15.440 11.8603 2.20580 1.00 0.00 WATR -ATOM 1402 OT HOH 295 -12.220 13.7376 2.20580 1.00 0.00 WATR -ATOM 1403 HT HOH 295 -11.463 14.3235 2.20580 1.00 0.00 WATR -ATOM 1404 HT HOH 295 -12.977 14.3235 2.20580 1.00 0.00 WATR -ATOM 1405 OT HOH 296 -12.220 11.2744 4.66901 1.00 0.00 WATR -ATOM 1406 HT HOH 296 -11.463 11.8603 4.66901 1.00 0.00 WATR -ATOM 1407 HT HOH 296 -12.977 11.8603 4.66901 1.00 0.00 WATR -ATOM 1408 OT HOH 297 -14.683 13.7376 4.66901 1.00 0.00 WATR -ATOM 1409 HT HOH 297 -13.926 14.3235 4.66901 1.00 0.00 WATR -ATOM 1410 HT HOH 297 -15.440 14.3235 4.66901 1.00 0.00 WATR -ATOM 1411 OT HOH 298 -14.683 11.2744 7.13221 1.00 0.00 WATR -ATOM 1412 HT HOH 298 -13.926 11.8603 7.13221 1.00 0.00 WATR -ATOM 1413 HT HOH 298 -15.440 11.8603 7.13221 1.00 0.00 WATR -ATOM 1414 OT HOH 299 -12.220 13.7376 7.13221 1.00 0.00 WATR -ATOM 1415 HT HOH 299 -11.463 14.3235 7.13221 1.00 0.00 WATR -ATOM 1416 HT HOH 299 -12.977 14.3235 7.13221 1.00 0.00 WATR -ATOM 1417 OT HOH 300 -12.220 11.2744 9.59542 1.00 0.00 WATR -ATOM 1418 HT HOH 300 -11.463 11.8603 9.59542 1.00 0.00 WATR -ATOM 1419 HT HOH 300 -12.977 11.8603 9.59542 1.00 0.00 WATR -ATOM 1420 OT HOH 301 -14.683 13.7376 9.59542 1.00 0.00 WATR -ATOM 1421 HT HOH 301 -13.926 14.3235 9.59542 1.00 0.00 WATR -ATOM 1422 HT HOH 301 -15.440 14.3235 9.59542 1.00 0.00 WATR -ATOM 1423 OT HOH 302 -9.7569 -13.357 -12.573 1.00 0.00 WATR -ATOM 1424 HT HOH 302 -8.9999 -12.771 -12.573 1.00 0.00 WATR -ATOM 1425 HT HOH 302 -10.513 -12.771 -12.573 1.00 0.00 WATR -ATOM 1426 OT HOH 303 -7.2937 -10.894 -12.573 1.00 0.00 WATR -ATOM 1427 HT HOH 303 -6.5367 -10.308 -12.573 1.00 0.00 WATR -ATOM 1428 HT HOH 303 -8.0506 -10.308 -12.573 1.00 0.00 WATR -ATOM 1429 OT HOH 304 -7.2937 -13.357 -10.110 1.00 0.00 WATR -ATOM 1430 HT HOH 304 -6.5367 -12.771 -10.110 1.00 0.00 WATR -ATOM 1431 HT HOH 304 -8.0506 -12.771 -10.110 1.00 0.00 WATR -ATOM 1432 OT HOH 305 -9.7569 -10.894 -10.110 1.00 0.00 WATR -ATOM 1433 HT HOH 305 -8.9999 -10.308 -10.110 1.00 0.00 WATR -ATOM 1434 HT HOH 305 -10.513 -10.308 -10.110 1.00 0.00 WATR -ATOM 1435 OT HOH 306 -9.7569 -13.357 -7.6470 1.00 0.00 WATR -ATOM 1436 HT HOH 306 -8.9999 -12.771 -7.6470 1.00 0.00 WATR -ATOM 1437 HT HOH 306 -10.513 -12.771 -7.6470 1.00 0.00 WATR -ATOM 1438 OT HOH 307 -7.2937 -13.357 4.66901 1.00 0.00 WATR -ATOM 1439 HT HOH 307 -6.5367 -12.771 4.66901 1.00 0.00 WATR -ATOM 1440 HT HOH 307 -8.0506 -12.771 4.66901 1.00 0.00 WATR -ATOM 1441 OT HOH 308 -9.7569 -10.894 4.66901 1.00 0.00 WATR -ATOM 1442 HT HOH 308 -8.9999 -10.308 4.66901 1.00 0.00 WATR -ATOM 1443 HT HOH 308 -10.513 -10.308 4.66901 1.00 0.00 WATR -ATOM 1444 OT HOH 309 -9.7569 -13.357 7.13221 1.00 0.00 WATR -ATOM 1445 HT HOH 309 -8.9999 -12.771 7.13221 1.00 0.00 WATR -ATOM 1446 HT HOH 309 -10.513 -12.771 7.13221 1.00 0.00 WATR -ATOM 1447 OT HOH 310 -7.2937 -10.894 7.13221 1.00 0.00 WATR -ATOM 1448 HT HOH 310 -6.5367 -10.308 7.13221 1.00 0.00 WATR -ATOM 1449 HT HOH 310 -8.0506 -10.308 7.13221 1.00 0.00 WATR -ATOM 1450 OT HOH 311 -7.2937 -13.357 9.59542 1.00 0.00 WATR -ATOM 1451 HT HOH 311 -6.5367 -12.771 9.59542 1.00 0.00 WATR -ATOM 1452 HT HOH 311 -8.0506 -12.771 9.59542 1.00 0.00 WATR -ATOM 1453 OT HOH 312 -9.7569 -10.894 9.59542 1.00 0.00 WATR -ATOM 1454 HT HOH 312 -8.9999 -10.308 9.59542 1.00 0.00 WATR -ATOM 1455 HT HOH 312 -10.513 -10.308 9.59542 1.00 0.00 WATR -ATOM 1456 OT HOH 313 -9.7569 -8.4312 -12.573 1.00 0.00 WATR -ATOM 1457 HT HOH 313 -8.9999 -7.8453 -12.573 1.00 0.00 WATR -ATOM 1458 HT HOH 313 -10.513 -7.8453 -12.573 1.00 0.00 WATR -ATOM 1459 OT HOH 314 -7.2937 -5.9680 -12.573 1.00 0.00 WATR -ATOM 1460 HT HOH 314 -6.5367 -5.3821 -12.573 1.00 0.00 WATR -ATOM 1461 HT HOH 314 -8.0506 -5.3821 -12.573 1.00 0.00 WATR -ATOM 1462 OT HOH 315 -7.2937 -8.4312 -10.110 1.00 0.00 WATR -ATOM 1463 HT HOH 315 -6.5367 -7.8453 -10.110 1.00 0.00 WATR -ATOM 1464 HT HOH 315 -8.0506 -7.8453 -10.110 1.00 0.00 WATR -ATOM 1465 OT HOH 316 -9.7569 -5.9680 -10.110 1.00 0.00 WATR -ATOM 1466 HT HOH 316 -8.9999 -5.3821 -10.110 1.00 0.00 WATR -ATOM 1467 HT HOH 316 -10.513 -5.3821 -10.110 1.00 0.00 WATR -ATOM 1468 OT HOH 317 -7.2937 -8.4312 4.66901 1.00 0.00 WATR -ATOM 1469 HT HOH 317 -6.5367 -7.8453 4.66901 1.00 0.00 WATR -ATOM 1470 HT HOH 317 -8.0506 -7.8453 4.66901 1.00 0.00 WATR -ATOM 1471 OT HOH 318 -9.7569 -8.4312 7.13221 1.00 0.00 WATR -ATOM 1472 HT HOH 318 -8.9999 -7.8453 7.13221 1.00 0.00 WATR -ATOM 1473 HT HOH 318 -10.513 -7.8453 7.13221 1.00 0.00 WATR -ATOM 1474 OT HOH 319 -7.2937 -5.9680 7.13221 1.00 0.00 WATR -ATOM 1475 HT HOH 319 -6.5367 -5.3821 7.13221 1.00 0.00 WATR -ATOM 1476 HT HOH 319 -8.0506 -5.3821 7.13221 1.00 0.00 WATR -ATOM 1477 OT HOH 320 -7.2937 -8.4312 9.59542 1.00 0.00 WATR -ATOM 1478 HT HOH 320 -6.5367 -7.8453 9.59542 1.00 0.00 WATR -ATOM 1479 HT HOH 320 -8.0506 -7.8453 9.59542 1.00 0.00 WATR -ATOM 1480 OT HOH 321 -9.7569 -5.9680 9.59542 1.00 0.00 WATR -ATOM 1481 HT HOH 321 -8.9999 -5.3821 9.59542 1.00 0.00 WATR -ATOM 1482 HT HOH 321 -10.513 -5.3821 9.59542 1.00 0.00 WATR -ATOM 1483 OT HOH 322 -9.7569 -3.5048 -12.573 1.00 0.00 WATR -ATOM 1484 HT HOH 322 -8.9999 -2.9189 -12.573 1.00 0.00 WATR -ATOM 1485 HT HOH 322 -10.513 -2.9189 -12.573 1.00 0.00 WATR -ATOM 1486 OT HOH 323 -7.2937 -1.0416 -12.573 1.00 0.00 WATR -ATOM 1487 HT HOH 323 -6.5367 -0.4557 -12.573 1.00 0.00 WATR -ATOM 1488 HT HOH 323 -8.0506 -0.4557 -12.573 1.00 0.00 WATR -ATOM 1489 OT HOH 324 -7.2937 -3.5048 -10.110 1.00 0.00 WATR -ATOM 1490 HT HOH 324 -6.5367 -2.9189 -10.110 1.00 0.00 WATR -ATOM 1491 HT HOH 324 -8.0506 -2.9189 -10.110 1.00 0.00 WATR -ATOM 1492 OT HOH 325 -9.7569 -1.0416 -10.110 1.00 0.00 WATR -ATOM 1493 HT HOH 325 -8.9999 -0.4557 -10.110 1.00 0.00 WATR -ATOM 1494 HT HOH 325 -10.513 -0.4557 -10.110 1.00 0.00 WATR -ATOM 1495 OT HOH 326 -9.7569 1.42160 -12.573 1.00 0.00 WATR -ATOM 1496 HT HOH 326 -8.9999 2.00748 -12.573 1.00 0.00 WATR -ATOM 1497 HT HOH 326 -10.513 2.00748 -12.573 1.00 0.00 WATR -ATOM 1498 OT HOH 327 -7.2937 3.88480 -12.573 1.00 0.00 WATR -ATOM 1499 HT HOH 327 -6.5367 4.47069 -12.573 1.00 0.00 WATR -ATOM 1500 HT HOH 327 -8.0506 4.47069 -12.573 1.00 0.00 WATR -ATOM 1501 OT HOH 328 -7.2937 1.42160 -10.110 1.00 0.00 WATR -ATOM 1502 HT HOH 328 -6.5367 2.00748 -10.110 1.00 0.00 WATR -ATOM 1503 HT HOH 328 -8.0506 2.00748 -10.110 1.00 0.00 WATR -ATOM 1504 OT HOH 329 -9.7569 3.88480 -10.110 1.00 0.00 WATR -ATOM 1505 HT HOH 329 -8.9999 4.47069 -10.110 1.00 0.00 WATR -ATOM 1506 HT HOH 329 -10.513 4.47069 -10.110 1.00 0.00 WATR -ATOM 1507 OT HOH 330 -9.7569 6.34801 -12.573 1.00 0.00 WATR -ATOM 1508 HT HOH 330 -8.9999 6.93389 -12.573 1.00 0.00 WATR -ATOM 1509 HT HOH 330 -10.513 6.93389 -12.573 1.00 0.00 WATR -ATOM 1510 OT HOH 331 -7.2937 8.81121 -12.573 1.00 0.00 WATR -ATOM 1511 HT HOH 331 -6.5367 9.39710 -12.573 1.00 0.00 WATR -ATOM 1512 HT HOH 331 -8.0506 9.39710 -12.573 1.00 0.00 WATR -ATOM 1513 OT HOH 332 -9.7569 8.81121 -10.110 1.00 0.00 WATR -ATOM 1514 HT HOH 332 -8.9999 9.39710 -10.110 1.00 0.00 WATR -ATOM 1515 HT HOH 332 -10.513 9.39710 -10.110 1.00 0.00 WATR -ATOM 1516 OT HOH 333 -9.7569 8.81121 4.66901 1.00 0.00 WATR -ATOM 1517 HT HOH 333 -8.9999 9.39710 4.66901 1.00 0.00 WATR -ATOM 1518 HT HOH 333 -10.513 9.39710 4.66901 1.00 0.00 WATR -ATOM 1519 OT HOH 334 -7.2937 8.81121 7.13221 1.00 0.00 WATR -ATOM 1520 HT HOH 334 -6.5367 9.39710 7.13221 1.00 0.00 WATR -ATOM 1521 HT HOH 334 -8.0506 9.39710 7.13221 1.00 0.00 WATR -ATOM 1522 OT HOH 335 -7.2937 6.34801 9.59542 1.00 0.00 WATR -ATOM 1523 HT HOH 335 -6.5367 6.93389 9.59542 1.00 0.00 WATR -ATOM 1524 HT HOH 335 -8.0506 6.93389 9.59542 1.00 0.00 WATR -ATOM 1525 OT HOH 336 -9.7569 8.81121 9.59542 1.00 0.00 WATR -ATOM 1526 HT HOH 336 -8.9999 9.39710 9.59542 1.00 0.00 WATR -ATOM 1527 HT HOH 336 -10.513 9.39710 9.59542 1.00 0.00 WATR -ATOM 1528 SOD ION 337 -9.7569 11.2744 -12.573 1.00 0.00 SALT -ATOM 1529 OT HOH 338 -7.2937 13.7376 -12.573 1.00 0.00 WATR -ATOM 1530 HT HOH 338 -6.5367 14.3235 -12.573 1.00 0.00 WATR -ATOM 1531 HT HOH 338 -8.0506 14.3235 -12.573 1.00 0.00 WATR -ATOM 1532 OT HOH 339 -7.2937 11.2744 -10.110 1.00 0.00 WATR -ATOM 1533 HT HOH 339 -6.5367 11.8603 -10.110 1.00 0.00 WATR -ATOM 1534 HT HOH 339 -8.0506 11.8603 -10.110 1.00 0.00 WATR -ATOM 1535 OT HOH 340 -9.7569 13.7376 -10.110 1.00 0.00 WATR -ATOM 1536 HT HOH 340 -8.9999 14.3235 -10.110 1.00 0.00 WATR -ATOM 1537 HT HOH 340 -10.513 14.3235 -10.110 1.00 0.00 WATR -ATOM 1538 OT HOH 341 -9.7569 11.2744 -7.6470 1.00 0.00 WATR -ATOM 1539 HT HOH 341 -8.9999 11.8603 -7.6470 1.00 0.00 WATR -ATOM 1540 HT HOH 341 -10.513 11.8603 -7.6470 1.00 0.00 WATR -ATOM 1541 OT HOH 342 -9.7569 13.7376 -5.1838 1.00 0.00 WATR -ATOM 1542 HT HOH 342 -8.9999 14.3235 -5.1838 1.00 0.00 WATR -ATOM 1543 HT HOH 342 -10.513 14.3235 -5.1838 1.00 0.00 WATR -ATOM 1544 OT HOH 343 -7.2937 13.7376 -2.7206 1.00 0.00 WATR -ATOM 1545 HT HOH 343 -6.5367 14.3235 -2.7206 1.00 0.00 WATR -ATOM 1546 HT HOH 343 -8.0506 14.3235 -2.7206 1.00 0.00 WATR -ATOM 1547 OT HOH 344 -9.7569 13.7376 -0.2573 1.00 0.00 WATR -ATOM 1548 HT HOH 344 -8.9999 14.3235 -0.2573 1.00 0.00 WATR -ATOM 1549 HT HOH 344 -10.513 14.3235 -0.2573 1.00 0.00 WATR -ATOM 1550 OT HOH 345 -9.7569 11.2744 2.20580 1.00 0.00 WATR -ATOM 1551 HT HOH 345 -8.9999 11.8603 2.20580 1.00 0.00 WATR -ATOM 1552 HT HOH 345 -10.513 11.8603 2.20580 1.00 0.00 WATR -ATOM 1553 OT HOH 346 -7.2937 13.7376 2.20580 1.00 0.00 WATR -ATOM 1554 HT HOH 346 -6.5367 14.3235 2.20580 1.00 0.00 WATR -ATOM 1555 HT HOH 346 -8.0506 14.3235 2.20580 1.00 0.00 WATR -ATOM 1556 OT HOH 347 -7.2937 11.2744 4.66901 1.00 0.00 WATR -ATOM 1557 HT HOH 347 -6.5367 11.8603 4.66901 1.00 0.00 WATR -ATOM 1558 HT HOH 347 -8.0506 11.8603 4.66901 1.00 0.00 WATR -ATOM 1559 OT HOH 348 -9.7569 13.7376 4.66901 1.00 0.00 WATR -ATOM 1560 HT HOH 348 -8.9999 14.3235 4.66901 1.00 0.00 WATR -ATOM 1561 HT HOH 348 -10.513 14.3235 4.66901 1.00 0.00 WATR -ATOM 1562 OT HOH 349 -9.7569 11.2744 7.13221 1.00 0.00 WATR -ATOM 1563 HT HOH 349 -8.9999 11.8603 7.13221 1.00 0.00 WATR -ATOM 1564 HT HOH 349 -10.513 11.8603 7.13221 1.00 0.00 WATR -ATOM 1565 OT HOH 350 -7.2937 13.7376 7.13221 1.00 0.00 WATR -ATOM 1566 HT HOH 350 -6.5367 14.3235 7.13221 1.00 0.00 WATR -ATOM 1567 HT HOH 350 -8.0506 14.3235 7.13221 1.00 0.00 WATR -ATOM 1568 OT HOH 351 -7.2937 11.2744 9.59542 1.00 0.00 WATR -ATOM 1569 HT HOH 351 -6.5367 11.8603 9.59542 1.00 0.00 WATR -ATOM 1570 HT HOH 351 -8.0506 11.8603 9.59542 1.00 0.00 WATR -ATOM 1571 OT HOH 352 -9.7569 13.7376 9.59542 1.00 0.00 WATR -ATOM 1572 HT HOH 352 -8.9999 14.3235 9.59542 1.00 0.00 WATR -ATOM 1573 HT HOH 352 -10.513 14.3235 9.59542 1.00 0.00 WATR -ATOM 1574 OT HOH 353 -4.8305 -13.357 -12.573 1.00 0.00 WATR -ATOM 1575 HT HOH 353 -4.0735 -12.771 -12.573 1.00 0.00 WATR -ATOM 1576 HT HOH 353 -5.5874 -12.771 -12.573 1.00 0.00 WATR -ATOM 1577 OT HOH 354 -2.3673 -10.894 -12.573 1.00 0.00 WATR -ATOM 1578 HT HOH 354 -1.6103 -10.308 -12.573 1.00 0.00 WATR -ATOM 1579 HT HOH 354 -3.1242 -10.308 -12.573 1.00 0.00 WATR -ATOM 1580 OT HOH 355 -2.3673 -13.357 -10.110 1.00 0.00 WATR -ATOM 1581 HT HOH 355 -1.6103 -12.771 -10.110 1.00 0.00 WATR -ATOM 1582 HT HOH 355 -3.1242 -12.771 -10.110 1.00 0.00 WATR -ATOM 1583 OT HOH 356 -4.8305 -10.894 -10.110 1.00 0.00 WATR -ATOM 1584 HT HOH 356 -4.0735 -10.308 -10.110 1.00 0.00 WATR -ATOM 1585 HT HOH 356 -5.5874 -10.308 -10.110 1.00 0.00 WATR -ATOM 1586 OT HOH 357 -4.8305 -13.357 -7.6470 1.00 0.00 WATR -ATOM 1587 HT HOH 357 -4.0735 -12.771 -7.6470 1.00 0.00 WATR -ATOM 1588 HT HOH 357 -5.5874 -12.771 -7.6470 1.00 0.00 WATR -ATOM 1589 OT HOH 358 -2.3673 -10.894 -7.6470 1.00 0.00 WATR -ATOM 1590 HT HOH 358 -1.6103 -10.308 -7.6470 1.00 0.00 WATR -ATOM 1591 HT HOH 358 -3.1242 -10.308 -7.6470 1.00 0.00 WATR -ATOM 1592 OT HOH 359 -2.3673 -13.357 -5.1838 1.00 0.00 WATR -ATOM 1593 HT HOH 359 -1.6103 -12.771 -5.1838 1.00 0.00 WATR -ATOM 1594 HT HOH 359 -3.1242 -12.771 -5.1838 1.00 0.00 WATR -ATOM 1595 OT HOH 360 -2.3673 -13.357 -0.2573 1.00 0.00 WATR -ATOM 1596 HT HOH 360 -1.6103 -12.771 -0.2573 1.00 0.00 WATR -ATOM 1597 HT HOH 360 -3.1242 -12.771 -0.2573 1.00 0.00 WATR -ATOM 1598 OT HOH 361 -4.8305 -13.357 2.20580 1.00 0.00 WATR -ATOM 1599 HT HOH 361 -4.0735 -12.771 2.20580 1.00 0.00 WATR -ATOM 1600 HT HOH 361 -5.5874 -12.771 2.20580 1.00 0.00 WATR -ATOM 1601 OT HOH 362 -2.3673 -13.357 4.66901 1.00 0.00 WATR -ATOM 1602 HT HOH 362 -1.6103 -12.771 4.66901 1.00 0.00 WATR -ATOM 1603 HT HOH 362 -3.1242 -12.771 4.66901 1.00 0.00 WATR -ATOM 1604 OT HOH 363 -4.8305 -13.357 7.13221 1.00 0.00 WATR -ATOM 1605 HT HOH 363 -4.0735 -12.771 7.13221 1.00 0.00 WATR -ATOM 1606 HT HOH 363 -5.5874 -12.771 7.13221 1.00 0.00 WATR -ATOM 1607 OT HOH 364 -2.3673 -10.894 7.13221 1.00 0.00 WATR -ATOM 1608 HT HOH 364 -1.6103 -10.308 7.13221 1.00 0.00 WATR -ATOM 1609 HT HOH 364 -3.1242 -10.308 7.13221 1.00 0.00 WATR -ATOM 1610 OT HOH 365 -2.3673 -13.357 9.59542 1.00 0.00 WATR -ATOM 1611 HT HOH 365 -1.6103 -12.771 9.59542 1.00 0.00 WATR -ATOM 1612 HT HOH 365 -3.1242 -12.771 9.59542 1.00 0.00 WATR -ATOM 1613 OT HOH 366 -4.8305 -10.894 9.59542 1.00 0.00 WATR -ATOM 1614 HT HOH 366 -4.0735 -10.308 9.59542 1.00 0.00 WATR -ATOM 1615 HT HOH 366 -5.5874 -10.308 9.59542 1.00 0.00 WATR -ATOM 1616 OT HOH 367 -4.8305 -8.4312 -12.573 1.00 0.00 WATR -ATOM 1617 HT HOH 367 -4.0735 -7.8453 -12.573 1.00 0.00 WATR -ATOM 1618 HT HOH 367 -5.5874 -7.8453 -12.573 1.00 0.00 WATR -ATOM 1619 OT HOH 368 -2.3673 -5.9680 -12.573 1.00 0.00 WATR -ATOM 1620 HT HOH 368 -1.6103 -5.3821 -12.573 1.00 0.00 WATR -ATOM 1621 HT HOH 368 -3.1242 -5.3821 -12.573 1.00 0.00 WATR -ATOM 1622 OT HOH 369 -2.3673 -8.4312 -10.110 1.00 0.00 WATR -ATOM 1623 HT HOH 369 -1.6103 -7.8453 -10.110 1.00 0.00 WATR -ATOM 1624 HT HOH 369 -3.1242 -7.8453 -10.110 1.00 0.00 WATR -ATOM 1625 OT HOH 370 -4.8305 -5.9680 -10.110 1.00 0.00 WATR -ATOM 1626 HT HOH 370 -4.0735 -5.3821 -10.110 1.00 0.00 WATR -ATOM 1627 HT HOH 370 -5.5874 -5.3821 -10.110 1.00 0.00 WATR -ATOM 1628 OT HOH 371 -4.8305 -5.9680 9.59542 1.00 0.00 WATR -ATOM 1629 HT HOH 371 -4.0735 -5.3821 9.59542 1.00 0.00 WATR -ATOM 1630 HT HOH 371 -5.5874 -5.3821 9.59542 1.00 0.00 WATR -ATOM 1631 OT HOH 372 -4.8305 -3.5048 -12.573 1.00 0.00 WATR -ATOM 1632 HT HOH 372 -4.0735 -2.9189 -12.573 1.00 0.00 WATR -ATOM 1633 HT HOH 372 -5.5874 -2.9189 -12.573 1.00 0.00 WATR -ATOM 1634 OT HOH 373 -2.3673 -1.0416 -12.573 1.00 0.00 WATR -ATOM 1635 HT HOH 373 -1.6103 -0.4557 -12.573 1.00 0.00 WATR -ATOM 1636 HT HOH 373 -3.1242 -0.4557 -12.573 1.00 0.00 WATR -ATOM 1637 OT HOH 374 -2.3673 -3.5048 -10.110 1.00 0.00 WATR -ATOM 1638 HT HOH 374 -1.6103 -2.9189 -10.110 1.00 0.00 WATR -ATOM 1639 HT HOH 374 -3.1242 -2.9189 -10.110 1.00 0.00 WATR -ATOM 1640 OT HOH 375 -4.8305 -1.0416 -10.110 1.00 0.00 WATR -ATOM 1641 HT HOH 375 -4.0735 -0.4557 -10.110 1.00 0.00 WATR -ATOM 1642 HT HOH 375 -5.5874 -0.4557 -10.110 1.00 0.00 WATR -ATOM 1643 OT HOH 376 -4.8305 1.42160 -12.573 1.00 0.00 WATR -ATOM 1644 HT HOH 376 -4.0735 2.00748 -12.573 1.00 0.00 WATR -ATOM 1645 HT HOH 376 -5.5874 2.00748 -12.573 1.00 0.00 WATR -ATOM 1646 OT HOH 377 -2.3673 3.88480 -12.573 1.00 0.00 WATR -ATOM 1647 HT HOH 377 -1.6103 4.47069 -12.573 1.00 0.00 WATR -ATOM 1648 HT HOH 377 -3.1242 4.47069 -12.573 1.00 0.00 WATR -ATOM 1649 OT HOH 378 -4.8305 6.34801 -12.573 1.00 0.00 WATR -ATOM 1650 HT HOH 378 -4.0735 6.93389 -12.573 1.00 0.00 WATR -ATOM 1651 HT HOH 378 -5.5874 6.93389 -12.573 1.00 0.00 WATR -ATOM 1652 OT HOH 379 -2.3673 8.81121 -12.573 1.00 0.00 WATR -ATOM 1653 HT HOH 379 -1.6103 9.39710 -12.573 1.00 0.00 WATR -ATOM 1654 HT HOH 379 -3.1242 9.39710 -12.573 1.00 0.00 WATR -ATOM 1655 OT HOH 380 -2.3673 6.34801 -10.110 1.00 0.00 WATR -ATOM 1656 HT HOH 380 -1.6103 6.93389 -10.110 1.00 0.00 WATR -ATOM 1657 HT HOH 380 -3.1242 6.93389 -10.110 1.00 0.00 WATR -ATOM 1658 OT HOH 381 -4.8305 8.81121 -10.110 1.00 0.00 WATR -ATOM 1659 HT HOH 381 -4.0735 9.39710 -10.110 1.00 0.00 WATR -ATOM 1660 HT HOH 381 -5.5874 9.39710 -10.110 1.00 0.00 WATR -ATOM 1661 OT HOH 382 -2.3673 8.81121 7.13221 1.00 0.00 WATR -ATOM 1662 HT HOH 382 -1.6103 9.39710 7.13221 1.00 0.00 WATR -ATOM 1663 HT HOH 382 -3.1242 9.39710 7.13221 1.00 0.00 WATR -ATOM 1664 OT HOH 383 -2.3673 6.34801 9.59542 1.00 0.00 WATR -ATOM 1665 HT HOH 383 -1.6103 6.93389 9.59542 1.00 0.00 WATR -ATOM 1666 HT HOH 383 -3.1242 6.93389 9.59542 1.00 0.00 WATR -ATOM 1667 OT HOH 384 -4.8305 8.81121 9.59542 1.00 0.00 WATR -ATOM 1668 HT HOH 384 -4.0735 9.39710 9.59542 1.00 0.00 WATR -ATOM 1669 HT HOH 384 -5.5874 9.39710 9.59542 1.00 0.00 WATR -ATOM 1670 OT HOH 385 -4.8305 11.2744 -12.573 1.00 0.00 WATR -ATOM 1671 HT HOH 385 -4.0735 11.8603 -12.573 1.00 0.00 WATR -ATOM 1672 HT HOH 385 -5.5874 11.8603 -12.573 1.00 0.00 WATR -ATOM 1673 OT HOH 386 -2.3673 13.7376 -12.573 1.00 0.00 WATR -ATOM 1674 HT HOH 386 -1.6103 14.3235 -12.573 1.00 0.00 WATR -ATOM 1675 HT HOH 386 -3.1242 14.3235 -12.573 1.00 0.00 WATR -ATOM 1676 OT HOH 387 -2.3673 11.2744 -10.110 1.00 0.00 WATR -ATOM 1677 HT HOH 387 -1.6103 11.8603 -10.110 1.00 0.00 WATR -ATOM 1678 HT HOH 387 -3.1242 11.8603 -10.110 1.00 0.00 WATR -ATOM 1679 OT HOH 388 -4.8305 13.7376 -10.110 1.00 0.00 WATR -ATOM 1680 HT HOH 388 -4.0735 14.3235 -10.110 1.00 0.00 WATR -ATOM 1681 HT HOH 388 -5.5874 14.3235 -10.110 1.00 0.00 WATR -ATOM 1682 OT HOH 389 -2.3673 13.7376 -7.6470 1.00 0.00 WATR -ATOM 1683 HT HOH 389 -1.6103 14.3235 -7.6470 1.00 0.00 WATR -ATOM 1684 HT HOH 389 -3.1242 14.3235 -7.6470 1.00 0.00 WATR -ATOM 1685 OT HOH 390 -2.3673 13.7376 -2.7206 1.00 0.00 WATR -ATOM 1686 HT HOH 390 -1.6103 14.3235 -2.7206 1.00 0.00 WATR -ATOM 1687 HT HOH 390 -3.1242 14.3235 -2.7206 1.00 0.00 WATR -ATOM 1688 OT HOH 391 -2.3673 11.2744 -0.2573 1.00 0.00 WATR -ATOM 1689 HT HOH 391 -1.6103 11.8603 -0.2573 1.00 0.00 WATR -ATOM 1690 HT HOH 391 -3.1242 11.8603 -0.2573 1.00 0.00 WATR -ATOM 1691 OT HOH 392 -4.8305 13.7376 -0.2573 1.00 0.00 WATR -ATOM 1692 HT HOH 392 -4.0735 14.3235 -0.2573 1.00 0.00 WATR -ATOM 1693 HT HOH 392 -5.5874 14.3235 -0.2573 1.00 0.00 WATR -ATOM 1694 OT HOH 393 -4.8305 11.2744 2.20580 1.00 0.00 WATR -ATOM 1695 HT HOH 393 -4.0735 11.8603 2.20580 1.00 0.00 WATR -ATOM 1696 HT HOH 393 -5.5874 11.8603 2.20580 1.00 0.00 WATR -ATOM 1697 OT HOH 394 -2.3673 13.7376 2.20580 1.00 0.00 WATR -ATOM 1698 HT HOH 394 -1.6103 14.3235 2.20580 1.00 0.00 WATR -ATOM 1699 HT HOH 394 -3.1242 14.3235 2.20580 1.00 0.00 WATR -ATOM 1700 OT HOH 395 -2.3673 11.2744 4.66901 1.00 0.00 WATR -ATOM 1701 HT HOH 395 -1.6103 11.8603 4.66901 1.00 0.00 WATR -ATOM 1702 HT HOH 395 -3.1242 11.8603 4.66901 1.00 0.00 WATR -ATOM 1703 OT HOH 396 -4.8305 13.7376 4.66901 1.00 0.00 WATR -ATOM 1704 HT HOH 396 -4.0735 14.3235 4.66901 1.00 0.00 WATR -ATOM 1705 HT HOH 396 -5.5874 14.3235 4.66901 1.00 0.00 WATR -ATOM 1706 OT HOH 397 -4.8305 11.2744 7.13221 1.00 0.00 WATR -ATOM 1707 HT HOH 397 -4.0735 11.8603 7.13221 1.00 0.00 WATR -ATOM 1708 HT HOH 397 -5.5874 11.8603 7.13221 1.00 0.00 WATR -ATOM 1709 OT HOH 398 -2.3673 13.7376 7.13221 1.00 0.00 WATR -ATOM 1710 HT HOH 398 -1.6103 14.3235 7.13221 1.00 0.00 WATR -ATOM 1711 HT HOH 398 -3.1242 14.3235 7.13221 1.00 0.00 WATR -ATOM 1712 OT HOH 399 -2.3673 11.2744 9.59542 1.00 0.00 WATR -ATOM 1713 HT HOH 399 -1.6103 11.8603 9.59542 1.00 0.00 WATR -ATOM 1714 HT HOH 399 -3.1242 11.8603 9.59542 1.00 0.00 WATR -ATOM 1715 OT HOH 400 -4.8305 13.7376 9.59542 1.00 0.00 WATR -ATOM 1716 HT HOH 400 -4.0735 14.3235 9.59542 1.00 0.00 WATR -ATOM 1717 HT HOH 400 -5.5874 14.3235 9.59542 1.00 0.00 WATR -ATOM 1718 OT HOH 401 0.09589 -13.357 -12.573 1.00 0.00 WATR -ATOM 1719 HT HOH 401 0.85284 -12.771 -12.573 1.00 0.00 WATR -ATOM 1720 HT HOH 401 -0.6610 -12.771 -12.573 1.00 0.00 WATR -ATOM 1721 OT HOH 402 2.55910 -10.894 -12.573 1.00 0.00 WATR -ATOM 1722 HT HOH 402 3.31605 -10.308 -12.573 1.00 0.00 WATR -ATOM 1723 HT HOH 402 1.80215 -10.308 -12.573 1.00 0.00 WATR -ATOM 1724 OT HOH 403 2.55910 -13.357 -10.110 1.00 0.00 WATR -ATOM 1725 HT HOH 403 3.31605 -12.771 -10.110 1.00 0.00 WATR -ATOM 1726 HT HOH 403 1.80215 -12.771 -10.110 1.00 0.00 WATR -ATOM 1727 OT HOH 404 0.09589 -10.894 -10.110 1.00 0.00 WATR -ATOM 1728 HT HOH 404 0.85284 -10.308 -10.110 1.00 0.00 WATR -ATOM 1729 HT HOH 404 -0.6610 -10.308 -10.110 1.00 0.00 WATR -ATOM 1730 OT HOH 405 0.09589 -13.357 -7.6470 1.00 0.00 WATR -ATOM 1731 HT HOH 405 0.85284 -12.771 -7.6470 1.00 0.00 WATR -ATOM 1732 HT HOH 405 -0.6610 -12.771 -7.6470 1.00 0.00 WATR -ATOM 1733 OT HOH 406 2.55910 -10.894 -7.6470 1.00 0.00 WATR -ATOM 1734 HT HOH 406 3.31605 -10.308 -7.6470 1.00 0.00 WATR -ATOM 1735 HT HOH 406 1.80215 -10.308 -7.6470 1.00 0.00 WATR -ATOM 1736 OT HOH 407 2.55910 -13.357 -5.1838 1.00 0.00 WATR -ATOM 1737 HT HOH 407 3.31605 -12.771 -5.1838 1.00 0.00 WATR -ATOM 1738 HT HOH 407 1.80215 -12.771 -5.1838 1.00 0.00 WATR -ATOM 1739 OT HOH 408 0.09589 -10.894 -5.1838 1.00 0.00 WATR -ATOM 1740 HT HOH 408 0.85284 -10.308 -5.1838 1.00 0.00 WATR -ATOM 1741 HT HOH 408 -0.6610 -10.308 -5.1838 1.00 0.00 WATR -ATOM 1742 OT HOH 409 0.09589 -13.357 -2.7206 1.00 0.00 WATR -ATOM 1743 HT HOH 409 0.85284 -12.771 -2.7206 1.00 0.00 WATR -ATOM 1744 HT HOH 409 -0.6610 -12.771 -2.7206 1.00 0.00 WATR -ATOM 1745 OT HOH 410 2.55910 -10.894 -2.7206 1.00 0.00 WATR -ATOM 1746 HT HOH 410 3.31605 -10.308 -2.7206 1.00 0.00 WATR -ATOM 1747 HT HOH 410 1.80215 -10.308 -2.7206 1.00 0.00 WATR -ATOM 1748 OT HOH 411 2.55910 -13.357 -0.2573 1.00 0.00 WATR -ATOM 1749 HT HOH 411 3.31605 -12.771 -0.2573 1.00 0.00 WATR -ATOM 1750 HT HOH 411 1.80215 -12.771 -0.2573 1.00 0.00 WATR -ATOM 1751 OT HOH 412 0.09589 -13.357 2.20580 1.00 0.00 WATR -ATOM 1752 HT HOH 412 0.85284 -12.771 2.20580 1.00 0.00 WATR -ATOM 1753 HT HOH 412 -0.6610 -12.771 2.20580 1.00 0.00 WATR -ATOM 1754 OT HOH 413 2.55910 -10.894 2.20580 1.00 0.00 WATR -ATOM 1755 HT HOH 413 3.31605 -10.308 2.20580 1.00 0.00 WATR -ATOM 1756 HT HOH 413 1.80215 -10.308 2.20580 1.00 0.00 WATR -ATOM 1757 OT HOH 414 2.55910 -13.357 4.66901 1.00 0.00 WATR -ATOM 1758 HT HOH 414 3.31605 -12.771 4.66901 1.00 0.00 WATR -ATOM 1759 HT HOH 414 1.80215 -12.771 4.66901 1.00 0.00 WATR -ATOM 1760 OT HOH 415 0.09589 -10.894 4.66901 1.00 0.00 WATR -ATOM 1761 HT HOH 415 0.85284 -10.308 4.66901 1.00 0.00 WATR -ATOM 1762 HT HOH 415 -0.6610 -10.308 4.66901 1.00 0.00 WATR -ATOM 1763 OT HOH 416 0.09589 -13.357 7.13221 1.00 0.00 WATR -ATOM 1764 HT HOH 416 0.85284 -12.771 7.13221 1.00 0.00 WATR -ATOM 1765 HT HOH 416 -0.6610 -12.771 7.13221 1.00 0.00 WATR -ATOM 1766 OT HOH 417 2.55910 -10.894 7.13221 1.00 0.00 WATR -ATOM 1767 HT HOH 417 3.31605 -10.308 7.13221 1.00 0.00 WATR -ATOM 1768 HT HOH 417 1.80215 -10.308 7.13221 1.00 0.00 WATR -ATOM 1769 OT HOH 418 2.55910 -13.357 9.59542 1.00 0.00 WATR -ATOM 1770 HT HOH 418 3.31605 -12.771 9.59542 1.00 0.00 WATR -ATOM 1771 HT HOH 418 1.80215 -12.771 9.59542 1.00 0.00 WATR -ATOM 1772 OT HOH 419 0.09589 -10.894 9.59542 1.00 0.00 WATR -ATOM 1773 HT HOH 419 0.85284 -10.308 9.59542 1.00 0.00 WATR -ATOM 1774 HT HOH 419 -0.6610 -10.308 9.59542 1.00 0.00 WATR -ATOM 1775 OT HOH 420 0.09589 -8.4312 -12.573 1.00 0.00 WATR -ATOM 1776 HT HOH 420 0.85284 -7.8453 -12.573 1.00 0.00 WATR -ATOM 1777 HT HOH 420 -0.6610 -7.8453 -12.573 1.00 0.00 WATR -ATOM 1778 OT HOH 421 2.55910 -8.4312 -10.110 1.00 0.00 WATR -ATOM 1779 HT HOH 421 3.31605 -7.8453 -10.110 1.00 0.00 WATR -ATOM 1780 HT HOH 421 1.80215 -7.8453 -10.110 1.00 0.00 WATR -ATOM 1781 OT HOH 422 2.55910 -8.4312 -5.1838 1.00 0.00 WATR -ATOM 1782 HT HOH 422 3.31605 -7.8453 -5.1838 1.00 0.00 WATR -ATOM 1783 HT HOH 422 1.80215 -7.8453 -5.1838 1.00 0.00 WATR -ATOM 1784 OT HOH 423 0.09589 -3.5048 -12.573 1.00 0.00 WATR -ATOM 1785 HT HOH 423 0.85284 -2.9189 -12.573 1.00 0.00 WATR -ATOM 1786 HT HOH 423 -0.6610 -2.9189 -12.573 1.00 0.00 WATR -ATOM 1787 OT HOH 424 2.55910 -1.0416 -12.573 1.00 0.00 WATR -ATOM 1788 HT HOH 424 3.31605 -0.4557 -12.573 1.00 0.00 WATR -ATOM 1789 HT HOH 424 1.80215 -0.4557 -12.573 1.00 0.00 WATR -ATOM 1790 OT HOH 425 0.09589 1.42160 -12.573 1.00 0.00 WATR -ATOM 1791 HT HOH 425 0.85284 2.00748 -12.573 1.00 0.00 WATR -ATOM 1792 HT HOH 425 -0.6610 2.00748 -12.573 1.00 0.00 WATR -ATOM 1793 OT HOH 426 2.55910 3.88480 -12.573 1.00 0.00 WATR -ATOM 1794 HT HOH 426 3.31605 4.47069 -12.573 1.00 0.00 WATR -ATOM 1795 HT HOH 426 1.80215 4.47069 -12.573 1.00 0.00 WATR -ATOM 1796 OT HOH 427 0.09589 3.88480 -10.110 1.00 0.00 WATR -ATOM 1797 HT HOH 427 0.85284 4.47069 -10.110 1.00 0.00 WATR -ATOM 1798 HT HOH 427 -0.6610 4.47069 -10.110 1.00 0.00 WATR -ATOM 1799 OT HOH 428 0.09589 3.88480 9.59542 1.00 0.00 WATR -ATOM 1800 HT HOH 428 0.85284 4.47069 9.59542 1.00 0.00 WATR -ATOM 1801 HT HOH 428 -0.6610 4.47069 9.59542 1.00 0.00 WATR -ATOM 1802 OT HOH 429 0.09589 6.34801 -12.573 1.00 0.00 WATR -ATOM 1803 HT HOH 429 0.85284 6.93389 -12.573 1.00 0.00 WATR -ATOM 1804 HT HOH 429 -0.6610 6.93389 -12.573 1.00 0.00 WATR -ATOM 1805 OT HOH 430 2.55910 8.81121 -12.573 1.00 0.00 WATR -ATOM 1806 HT HOH 430 3.31605 9.39710 -12.573 1.00 0.00 WATR -ATOM 1807 HT HOH 430 1.80215 9.39710 -12.573 1.00 0.00 WATR -ATOM 1808 OT HOH 431 2.55910 6.34801 -10.110 1.00 0.00 WATR -ATOM 1809 HT HOH 431 3.31605 6.93389 -10.110 1.00 0.00 WATR -ATOM 1810 HT HOH 431 1.80215 6.93389 -10.110 1.00 0.00 WATR -ATOM 1811 OT HOH 432 0.09589 8.81121 -10.110 1.00 0.00 WATR -ATOM 1812 HT HOH 432 0.85284 9.39710 -10.110 1.00 0.00 WATR -ATOM 1813 HT HOH 432 -0.6610 9.39710 -10.110 1.00 0.00 WATR -ATOM 1814 OT HOH 433 0.09589 8.81121 4.66901 1.00 0.00 WATR -ATOM 1815 HT HOH 433 0.85284 9.39710 4.66901 1.00 0.00 WATR -ATOM 1816 HT HOH 433 -0.6610 9.39710 4.66901 1.00 0.00 WATR -ATOM 1817 OT HOH 434 2.55910 8.81121 7.13221 1.00 0.00 WATR -ATOM 1818 HT HOH 434 3.31605 9.39710 7.13221 1.00 0.00 WATR -ATOM 1819 HT HOH 434 1.80215 9.39710 7.13221 1.00 0.00 WATR -ATOM 1820 OT HOH 435 0.09589 8.81121 9.59542 1.00 0.00 WATR -ATOM 1821 HT HOH 435 0.85284 9.39710 9.59542 1.00 0.00 WATR -ATOM 1822 HT HOH 435 -0.6610 9.39710 9.59542 1.00 0.00 WATR -ATOM 1823 OT HOH 436 0.09589 11.2744 -12.573 1.00 0.00 WATR -ATOM 1824 HT HOH 436 0.85284 11.8603 -12.573 1.00 0.00 WATR -ATOM 1825 HT HOH 436 -0.6610 11.8603 -12.573 1.00 0.00 WATR -ATOM 1826 OT HOH 437 2.55910 13.7376 -12.573 1.00 0.00 WATR -ATOM 1827 HT HOH 437 3.31605 14.3235 -12.573 1.00 0.00 WATR -ATOM 1828 HT HOH 437 1.80215 14.3235 -12.573 1.00 0.00 WATR -ATOM 1829 OT HOH 438 2.55910 11.2744 -10.110 1.00 0.00 WATR -ATOM 1830 HT HOH 438 3.31605 11.8603 -10.110 1.00 0.00 WATR -ATOM 1831 HT HOH 438 1.80215 11.8603 -10.110 1.00 0.00 WATR -ATOM 1832 OT HOH 439 0.09589 13.7376 -10.110 1.00 0.00 WATR -ATOM 1833 HT HOH 439 0.85284 14.3235 -10.110 1.00 0.00 WATR -ATOM 1834 HT HOH 439 -0.6610 14.3235 -10.110 1.00 0.00 WATR -ATOM 1835 OT HOH 440 0.09589 11.2744 -7.6470 1.00 0.00 WATR -ATOM 1836 HT HOH 440 0.85284 11.8603 -7.6470 1.00 0.00 WATR -ATOM 1837 HT HOH 440 -0.6610 11.8603 -7.6470 1.00 0.00 WATR -ATOM 1838 OT HOH 441 2.55910 13.7376 -7.6470 1.00 0.00 WATR -ATOM 1839 HT HOH 441 3.31605 14.3235 -7.6470 1.00 0.00 WATR -ATOM 1840 HT HOH 441 1.80215 14.3235 -7.6470 1.00 0.00 WATR -ATOM 1841 OT HOH 442 2.55910 11.2744 -5.1838 1.00 0.00 WATR -ATOM 1842 HT HOH 442 3.31605 11.8603 -5.1838 1.00 0.00 WATR -ATOM 1843 HT HOH 442 1.80215 11.8603 -5.1838 1.00 0.00 WATR -ATOM 1844 OT HOH 443 0.09589 13.7376 -5.1838 1.00 0.00 WATR -ATOM 1845 HT HOH 443 0.85284 14.3235 -5.1838 1.00 0.00 WATR -ATOM 1846 HT HOH 443 -0.6610 14.3235 -5.1838 1.00 0.00 WATR -ATOM 1847 OT HOH 444 2.55910 13.7376 -2.7206 1.00 0.00 WATR -ATOM 1848 HT HOH 444 3.31605 14.3235 -2.7206 1.00 0.00 WATR -ATOM 1849 HT HOH 444 1.80215 14.3235 -2.7206 1.00 0.00 WATR -ATOM 1850 OT HOH 445 0.09589 13.7376 4.66901 1.00 0.00 WATR -ATOM 1851 HT HOH 445 0.85284 14.3235 4.66901 1.00 0.00 WATR -ATOM 1852 HT HOH 445 -0.6610 14.3235 4.66901 1.00 0.00 WATR -ATOM 1853 OT HOH 446 0.09589 11.2744 7.13221 1.00 0.00 WATR -ATOM 1854 HT HOH 446 0.85284 11.8603 7.13221 1.00 0.00 WATR -ATOM 1855 HT HOH 446 -0.6610 11.8603 7.13221 1.00 0.00 WATR -ATOM 1856 OT HOH 447 2.55910 13.7376 7.13221 1.00 0.00 WATR -ATOM 1857 HT HOH 447 3.31605 14.3235 7.13221 1.00 0.00 WATR -ATOM 1858 HT HOH 447 1.80215 14.3235 7.13221 1.00 0.00 WATR -ATOM 1859 OT HOH 448 2.55910 11.2744 9.59542 1.00 0.00 WATR -ATOM 1860 HT HOH 448 3.31605 11.8603 9.59542 1.00 0.00 WATR -ATOM 1861 HT HOH 448 1.80215 11.8603 9.59542 1.00 0.00 WATR -ATOM 1862 OT HOH 449 0.09589 13.7376 9.59542 1.00 0.00 WATR -ATOM 1863 HT HOH 449 0.85284 14.3235 9.59542 1.00 0.00 WATR -ATOM 1864 HT HOH 449 -0.6610 14.3235 9.59542 1.00 0.00 WATR -ATOM 1865 OT HOH 450 5.02230 -13.357 -12.573 1.00 0.00 WATR -ATOM 1866 HT HOH 450 5.77925 -12.771 -12.573 1.00 0.00 WATR -ATOM 1867 HT HOH 450 4.26535 -12.771 -12.573 1.00 0.00 WATR -ATOM 1868 OT HOH 451 7.48551 -10.894 -12.573 1.00 0.00 WATR -ATOM 1869 HT HOH 451 8.24246 -10.308 -12.573 1.00 0.00 WATR -ATOM 1870 HT HOH 451 6.72856 -10.308 -12.573 1.00 0.00 WATR -ATOM 1871 OT HOH 452 7.48551 -13.357 -10.110 1.00 0.00 WATR -ATOM 1872 HT HOH 452 8.24246 -12.771 -10.110 1.00 0.00 WATR -ATOM 1873 HT HOH 452 6.72856 -12.771 -10.110 1.00 0.00 WATR -ATOM 1874 OT HOH 453 5.02230 -10.894 -10.110 1.00 0.00 WATR -ATOM 1875 HT HOH 453 5.77925 -10.308 -10.110 1.00 0.00 WATR -ATOM 1876 HT HOH 453 4.26535 -10.308 -10.110 1.00 0.00 WATR -ATOM 1877 OT HOH 454 5.02230 -13.357 -7.6470 1.00 0.00 WATR -ATOM 1878 HT HOH 454 5.77925 -12.771 -7.6470 1.00 0.00 WATR -ATOM 1879 HT HOH 454 4.26535 -12.771 -7.6470 1.00 0.00 WATR -ATOM 1880 OT HOH 455 7.48551 -10.894 -7.6470 1.00 0.00 WATR -ATOM 1881 HT HOH 455 8.24246 -10.308 -7.6470 1.00 0.00 WATR -ATOM 1882 HT HOH 455 6.72856 -10.308 -7.6470 1.00 0.00 WATR -ATOM 1883 OT HOH 456 7.48551 -13.357 -5.1838 1.00 0.00 WATR -ATOM 1884 HT HOH 456 8.24246 -12.771 -5.1838 1.00 0.00 WATR -ATOM 1885 HT HOH 456 6.72856 -12.771 -5.1838 1.00 0.00 WATR -ATOM 1886 OT HOH 457 5.02230 -10.894 -5.1838 1.00 0.00 WATR -ATOM 1887 HT HOH 457 5.77925 -10.308 -5.1838 1.00 0.00 WATR -ATOM 1888 HT HOH 457 4.26535 -10.308 -5.1838 1.00 0.00 WATR -ATOM 1889 OT HOH 458 5.02230 -13.357 -2.7206 1.00 0.00 WATR -ATOM 1890 HT HOH 458 5.77925 -12.771 -2.7206 1.00 0.00 WATR -ATOM 1891 HT HOH 458 4.26535 -12.771 -2.7206 1.00 0.00 WATR -ATOM 1892 OT HOH 459 7.48551 -10.894 -2.7206 1.00 0.00 WATR -ATOM 1893 HT HOH 459 8.24246 -10.308 -2.7206 1.00 0.00 WATR -ATOM 1894 HT HOH 459 6.72856 -10.308 -2.7206 1.00 0.00 WATR -ATOM 1895 OT HOH 460 7.48551 -13.357 -0.2573 1.00 0.00 WATR -ATOM 1896 HT HOH 460 8.24246 -12.771 -0.2573 1.00 0.00 WATR -ATOM 1897 HT HOH 460 6.72856 -12.771 -0.2573 1.00 0.00 WATR -ATOM 1898 OT HOH 461 5.02230 -13.357 2.20580 1.00 0.00 WATR -ATOM 1899 HT HOH 461 5.77925 -12.771 2.20580 1.00 0.00 WATR -ATOM 1900 HT HOH 461 4.26535 -12.771 2.20580 1.00 0.00 WATR -ATOM 1901 OT HOH 462 7.48551 -10.894 2.20580 1.00 0.00 WATR -ATOM 1902 HT HOH 462 8.24246 -10.308 2.20580 1.00 0.00 WATR -ATOM 1903 HT HOH 462 6.72856 -10.308 2.20580 1.00 0.00 WATR -ATOM 1904 OT HOH 463 7.48551 -13.357 4.66901 1.00 0.00 WATR -ATOM 1905 HT HOH 463 8.24246 -12.771 4.66901 1.00 0.00 WATR -ATOM 1906 HT HOH 463 6.72856 -12.771 4.66901 1.00 0.00 WATR -ATOM 1907 OT HOH 464 5.02230 -10.894 4.66901 1.00 0.00 WATR -ATOM 1908 HT HOH 464 5.77925 -10.308 4.66901 1.00 0.00 WATR -ATOM 1909 HT HOH 464 4.26535 -10.308 4.66901 1.00 0.00 WATR -ATOM 1910 OT HOH 465 5.02230 -13.357 7.13221 1.00 0.00 WATR -ATOM 1911 HT HOH 465 5.77925 -12.771 7.13221 1.00 0.00 WATR -ATOM 1912 HT HOH 465 4.26535 -12.771 7.13221 1.00 0.00 WATR -ATOM 1913 OT HOH 466 7.48551 -10.894 7.13221 1.00 0.00 WATR -ATOM 1914 HT HOH 466 8.24246 -10.308 7.13221 1.00 0.00 WATR -ATOM 1915 HT HOH 466 6.72856 -10.308 7.13221 1.00 0.00 WATR -ATOM 1916 OT HOH 467 7.48551 -13.357 9.59542 1.00 0.00 WATR -ATOM 1917 HT HOH 467 8.24246 -12.771 9.59542 1.00 0.00 WATR -ATOM 1918 HT HOH 467 6.72856 -12.771 9.59542 1.00 0.00 WATR -ATOM 1919 OT HOH 468 5.02230 -10.894 9.59542 1.00 0.00 WATR -ATOM 1920 HT HOH 468 5.77925 -10.308 9.59542 1.00 0.00 WATR -ATOM 1921 HT HOH 468 4.26535 -10.308 9.59542 1.00 0.00 WATR -ATOM 1922 OT HOH 469 5.02230 -8.4312 -12.573 1.00 0.00 WATR -ATOM 1923 HT HOH 469 5.77925 -7.8453 -12.573 1.00 0.00 WATR -ATOM 1924 HT HOH 469 4.26535 -7.8453 -12.573 1.00 0.00 WATR -ATOM 1925 OT HOH 470 7.48551 -8.4312 -10.110 1.00 0.00 WATR -ATOM 1926 HT HOH 470 8.24246 -7.8453 -10.110 1.00 0.00 WATR -ATOM 1927 HT HOH 470 6.72856 -7.8453 -10.110 1.00 0.00 WATR -ATOM 1928 OT HOH 471 5.02230 -5.9680 -10.110 1.00 0.00 WATR -ATOM 1929 HT HOH 471 5.77925 -5.3821 -10.110 1.00 0.00 WATR -ATOM 1930 HT HOH 471 4.26535 -5.3821 -10.110 1.00 0.00 WATR -ATOM 1931 OT HOH 472 5.02230 -8.4312 -7.6470 1.00 0.00 WATR -ATOM 1932 HT HOH 472 5.77925 -7.8453 -7.6470 1.00 0.00 WATR -ATOM 1933 HT HOH 472 4.26535 -7.8453 -7.6470 1.00 0.00 WATR -ATOM 1934 OT HOH 473 7.48551 -8.4312 9.59542 1.00 0.00 WATR -ATOM 1935 HT HOH 473 8.24246 -7.8453 9.59542 1.00 0.00 WATR -ATOM 1936 HT HOH 473 6.72856 -7.8453 9.59542 1.00 0.00 WATR -ATOM 1937 OT HOH 474 5.02230 -1.0416 9.59542 1.00 0.00 WATR -ATOM 1938 HT HOH 474 5.77925 -0.4557 9.59542 1.00 0.00 WATR -ATOM 1939 HT HOH 474 4.26535 -0.4557 9.59542 1.00 0.00 WATR -ATOM 1940 OT HOH 475 5.02230 1.42160 -12.573 1.00 0.00 WATR -ATOM 1941 HT HOH 475 5.77925 2.00748 -12.573 1.00 0.00 WATR -ATOM 1942 HT HOH 475 4.26535 2.00748 -12.573 1.00 0.00 WATR -ATOM 1943 OT HOH 476 7.48551 3.88480 -12.573 1.00 0.00 WATR -ATOM 1944 HT HOH 476 8.24246 4.47069 -12.573 1.00 0.00 WATR -ATOM 1945 HT HOH 476 6.72856 4.47069 -12.573 1.00 0.00 WATR -ATOM 1946 OT HOH 477 7.48551 1.42160 9.59542 1.00 0.00 WATR -ATOM 1947 HT HOH 477 8.24246 2.00748 9.59542 1.00 0.00 WATR -ATOM 1948 HT HOH 477 6.72856 2.00748 9.59542 1.00 0.00 WATR -ATOM 1949 OT HOH 478 5.02230 6.34801 -12.573 1.00 0.00 WATR -ATOM 1950 HT HOH 478 5.77925 6.93389 -12.573 1.00 0.00 WATR -ATOM 1951 HT HOH 478 4.26535 6.93389 -12.573 1.00 0.00 WATR -ATOM 1952 OT HOH 479 7.48551 8.81121 -12.573 1.00 0.00 WATR -ATOM 1953 HT HOH 479 8.24246 9.39710 -12.573 1.00 0.00 WATR -ATOM 1954 HT HOH 479 6.72856 9.39710 -12.573 1.00 0.00 WATR -ATOM 1955 OT HOH 480 7.48551 6.34801 -10.110 1.00 0.00 WATR -ATOM 1956 HT HOH 480 8.24246 6.93389 -10.110 1.00 0.00 WATR -ATOM 1957 HT HOH 480 6.72856 6.93389 -10.110 1.00 0.00 WATR -ATOM 1958 OT HOH 481 5.02230 8.81121 -10.110 1.00 0.00 WATR -ATOM 1959 HT HOH 481 5.77925 9.39710 -10.110 1.00 0.00 WATR -ATOM 1960 HT HOH 481 4.26535 9.39710 -10.110 1.00 0.00 WATR -ATOM 1961 OT HOH 482 7.48551 8.81121 -7.6470 1.00 0.00 WATR -ATOM 1962 HT HOH 482 8.24246 9.39710 -7.6470 1.00 0.00 WATR -ATOM 1963 HT HOH 482 6.72856 9.39710 -7.6470 1.00 0.00 WATR -ATOM 1964 OT HOH 483 7.48551 6.34801 9.59542 1.00 0.00 WATR -ATOM 1965 HT HOH 483 8.24246 6.93389 9.59542 1.00 0.00 WATR -ATOM 1966 HT HOH 483 6.72856 6.93389 9.59542 1.00 0.00 WATR -ATOM 1967 OT HOH 484 5.02230 8.81121 9.59542 1.00 0.00 WATR -ATOM 1968 HT HOH 484 5.77925 9.39710 9.59542 1.00 0.00 WATR -ATOM 1969 HT HOH 484 4.26535 9.39710 9.59542 1.00 0.00 WATR -ATOM 1970 OT HOH 485 5.02230 11.2744 -12.573 1.00 0.00 WATR -ATOM 1971 HT HOH 485 5.77925 11.8603 -12.573 1.00 0.00 WATR -ATOM 1972 HT HOH 485 4.26535 11.8603 -12.573 1.00 0.00 WATR -ATOM 1973 OT HOH 486 7.48551 13.7376 -12.573 1.00 0.00 WATR -ATOM 1974 HT HOH 486 8.24246 14.3235 -12.573 1.00 0.00 WATR -ATOM 1975 HT HOH 486 6.72856 14.3235 -12.573 1.00 0.00 WATR -ATOM 1976 OT HOH 487 7.48551 11.2744 -10.110 1.00 0.00 WATR -ATOM 1977 HT HOH 487 8.24246 11.8603 -10.110 1.00 0.00 WATR -ATOM 1978 HT HOH 487 6.72856 11.8603 -10.110 1.00 0.00 WATR -ATOM 1979 OT HOH 488 5.02230 13.7376 -10.110 1.00 0.00 WATR -ATOM 1980 HT HOH 488 5.77925 14.3235 -10.110 1.00 0.00 WATR -ATOM 1981 HT HOH 488 4.26535 14.3235 -10.110 1.00 0.00 WATR -ATOM 1982 OT HOH 489 5.02230 11.2744 -7.6470 1.00 0.00 WATR -ATOM 1983 HT HOH 489 5.77925 11.8603 -7.6470 1.00 0.00 WATR -ATOM 1984 HT HOH 489 4.26535 11.8603 -7.6470 1.00 0.00 WATR -ATOM 1985 OT HOH 490 7.48551 13.7376 -7.6470 1.00 0.00 WATR -ATOM 1986 HT HOH 490 8.24246 14.3235 -7.6470 1.00 0.00 WATR -ATOM 1987 HT HOH 490 6.72856 14.3235 -7.6470 1.00 0.00 WATR -ATOM 1988 OT HOH 491 7.48551 11.2744 -5.1838 1.00 0.00 WATR -ATOM 1989 HT HOH 491 8.24246 11.8603 -5.1838 1.00 0.00 WATR -ATOM 1990 HT HOH 491 6.72856 11.8603 -5.1838 1.00 0.00 WATR -ATOM 1991 OT HOH 492 5.02230 13.7376 -5.1838 1.00 0.00 WATR -ATOM 1992 HT HOH 492 5.77925 14.3235 -5.1838 1.00 0.00 WATR -ATOM 1993 HT HOH 492 4.26535 14.3235 -5.1838 1.00 0.00 WATR -ATOM 1994 OT HOH 493 5.02230 11.2744 -2.7206 1.00 0.00 WATR -ATOM 1995 HT HOH 493 5.77925 11.8603 -2.7206 1.00 0.00 WATR -ATOM 1996 HT HOH 493 4.26535 11.8603 -2.7206 1.00 0.00 WATR -ATOM 1997 OT HOH 494 7.48551 13.7376 -2.7206 1.00 0.00 WATR -ATOM 1998 HT HOH 494 8.24246 14.3235 -2.7206 1.00 0.00 WATR -ATOM 1999 HT HOH 494 6.72856 14.3235 -2.7206 1.00 0.00 WATR -ATOM 2000 OT HOH 495 7.48551 13.7376 2.20580 1.00 0.00 WATR -ATOM 2001 HT HOH 495 8.24246 14.3235 2.20580 1.00 0.00 WATR -ATOM 2002 HT HOH 495 6.72856 14.3235 2.20580 1.00 0.00 WATR -ATOM 2003 OT HOH 496 5.02230 13.7376 4.66901 1.00 0.00 WATR -ATOM 2004 HT HOH 496 5.77925 14.3235 4.66901 1.00 0.00 WATR -ATOM 2005 HT HOH 496 4.26535 14.3235 4.66901 1.00 0.00 WATR -ATOM 2006 SOD ION 497 7.48551 13.7376 7.13221 1.00 0.00 SALT -ATOM 2007 OT HOH 498 7.48551 11.2744 9.59542 1.00 0.00 WATR -ATOM 2008 HT HOH 498 8.24246 11.8603 9.59542 1.00 0.00 WATR -ATOM 2009 HT HOH 498 6.72856 11.8603 9.59542 1.00 0.00 WATR -ATOM 2010 OT HOH 499 5.02230 13.7376 9.59542 1.00 0.00 WATR -ATOM 2011 HT HOH 499 5.77925 14.3235 9.59542 1.00 0.00 WATR -ATOM 2012 HT HOH 499 4.26535 14.3235 9.59542 1.00 0.00 WATR -ATOM 2013 OT HOH 500 9.94871 -13.357 -12.573 1.00 0.00 WATR -ATOM 2014 HT HOH 500 10.7056 -12.771 -12.573 1.00 0.00 WATR -ATOM 2015 HT HOH 500 9.19176 -12.771 -12.573 1.00 0.00 WATR -ATOM 2016 OT HOH 501 12.4119 -10.894 -12.573 1.00 0.00 WATR -ATOM 2017 HT HOH 501 13.1688 -10.308 -12.573 1.00 0.00 WATR -ATOM 2018 HT HOH 501 11.6549 -10.308 -12.573 1.00 0.00 WATR -ATOM 2019 OT HOH 502 12.4119 -13.357 -10.110 1.00 0.00 WATR -ATOM 2020 HT HOH 502 13.1688 -12.771 -10.110 1.00 0.00 WATR -ATOM 2021 HT HOH 502 11.6549 -12.771 -10.110 1.00 0.00 WATR -ATOM 2022 OT HOH 503 9.94871 -10.894 -10.110 1.00 0.00 WATR -ATOM 2023 HT HOH 503 10.7056 -10.308 -10.110 1.00 0.00 WATR -ATOM 2024 HT HOH 503 9.19176 -10.308 -10.110 1.00 0.00 WATR -ATOM 2025 OT HOH 504 9.94871 -13.357 -7.6470 1.00 0.00 WATR -ATOM 2026 HT HOH 504 10.7056 -12.771 -7.6470 1.00 0.00 WATR -ATOM 2027 HT HOH 504 9.19176 -12.771 -7.6470 1.00 0.00 WATR -ATOM 2028 OT HOH 505 12.4119 -10.894 -7.6470 1.00 0.00 WATR -ATOM 2029 HT HOH 505 13.1688 -10.308 -7.6470 1.00 0.00 WATR -ATOM 2030 HT HOH 505 11.6549 -10.308 -7.6470 1.00 0.00 WATR -ATOM 2031 OT HOH 506 12.4119 -13.357 -5.1838 1.00 0.00 WATR -ATOM 2032 HT HOH 506 13.1688 -12.771 -5.1838 1.00 0.00 WATR -ATOM 2033 HT HOH 506 11.6549 -12.771 -5.1838 1.00 0.00 WATR -ATOM 2034 OT HOH 507 9.94871 -10.894 -5.1838 1.00 0.00 WATR -ATOM 2035 HT HOH 507 10.7056 -10.308 -5.1838 1.00 0.00 WATR -ATOM 2036 HT HOH 507 9.19176 -10.308 -5.1838 1.00 0.00 WATR -ATOM 2037 OT HOH 508 9.94871 -13.357 -2.7206 1.00 0.00 WATR -ATOM 2038 HT HOH 508 10.7056 -12.771 -2.7206 1.00 0.00 WATR -ATOM 2039 HT HOH 508 9.19176 -12.771 -2.7206 1.00 0.00 WATR -ATOM 2040 OT HOH 509 12.4119 -10.894 -2.7206 1.00 0.00 WATR -ATOM 2041 HT HOH 509 13.1688 -10.308 -2.7206 1.00 0.00 WATR -ATOM 2042 HT HOH 509 11.6549 -10.308 -2.7206 1.00 0.00 WATR -ATOM 2043 OT HOH 510 12.4119 -13.357 -0.2573 1.00 0.00 WATR -ATOM 2044 HT HOH 510 13.1688 -12.771 -0.2573 1.00 0.00 WATR -ATOM 2045 HT HOH 510 11.6549 -12.771 -0.2573 1.00 0.00 WATR -ATOM 2046 OT HOH 511 9.94871 -10.894 -0.2573 1.00 0.00 WATR -ATOM 2047 HT HOH 511 10.7056 -10.308 -0.2573 1.00 0.00 WATR -ATOM 2048 HT HOH 511 9.19176 -10.308 -0.2573 1.00 0.00 WATR -ATOM 2049 OT HOH 512 9.94871 -13.357 2.20580 1.00 0.00 WATR -ATOM 2050 HT HOH 512 10.7056 -12.771 2.20580 1.00 0.00 WATR -ATOM 2051 HT HOH 512 9.19176 -12.771 2.20580 1.00 0.00 WATR -ATOM 2052 OT HOH 513 12.4119 -10.894 2.20580 1.00 0.00 WATR -ATOM 2053 HT HOH 513 13.1688 -10.308 2.20580 1.00 0.00 WATR -ATOM 2054 HT HOH 513 11.6549 -10.308 2.20580 1.00 0.00 WATR -ATOM 2055 OT HOH 514 12.4119 -13.357 4.66901 1.00 0.00 WATR -ATOM 2056 HT HOH 514 13.1688 -12.771 4.66901 1.00 0.00 WATR -ATOM 2057 HT HOH 514 11.6549 -12.771 4.66901 1.00 0.00 WATR -ATOM 2058 OT HOH 515 9.94871 -10.894 4.66901 1.00 0.00 WATR -ATOM 2059 HT HOH 515 10.7056 -10.308 4.66901 1.00 0.00 WATR -ATOM 2060 HT HOH 515 9.19176 -10.308 4.66901 1.00 0.00 WATR -ATOM 2061 OT HOH 516 9.94871 -13.357 7.13221 1.00 0.00 WATR -ATOM 2062 HT HOH 516 10.7056 -12.771 7.13221 1.00 0.00 WATR -ATOM 2063 HT HOH 516 9.19176 -12.771 7.13221 1.00 0.00 WATR -ATOM 2064 OT HOH 517 12.4119 -10.894 7.13221 1.00 0.00 WATR -ATOM 2065 HT HOH 517 13.1688 -10.308 7.13221 1.00 0.00 WATR -ATOM 2066 HT HOH 517 11.6549 -10.308 7.13221 1.00 0.00 WATR -ATOM 2067 OT HOH 518 12.4119 -13.357 9.59542 1.00 0.00 WATR -ATOM 2068 HT HOH 518 13.1688 -12.771 9.59542 1.00 0.00 WATR -ATOM 2069 HT HOH 518 11.6549 -12.771 9.59542 1.00 0.00 WATR -ATOM 2070 OT HOH 519 9.94871 -10.894 9.59542 1.00 0.00 WATR -ATOM 2071 HT HOH 519 10.7056 -10.308 9.59542 1.00 0.00 WATR -ATOM 2072 HT HOH 519 9.19176 -10.308 9.59542 1.00 0.00 WATR -ATOM 2073 OT HOH 520 9.94871 -8.4312 -12.573 1.00 0.00 WATR -ATOM 2074 HT HOH 520 10.7056 -7.8453 -12.573 1.00 0.00 WATR -ATOM 2075 HT HOH 520 9.19176 -7.8453 -12.573 1.00 0.00 WATR -ATOM 2076 OT HOH 521 12.4119 -5.9680 -12.573 1.00 0.00 WATR -ATOM 2077 HT HOH 521 13.1688 -5.3821 -12.573 1.00 0.00 WATR -ATOM 2078 HT HOH 521 11.6549 -5.3821 -12.573 1.00 0.00 WATR -ATOM 2079 OT HOH 522 12.4119 -8.4312 -10.110 1.00 0.00 WATR -ATOM 2080 HT HOH 522 13.1688 -7.8453 -10.110 1.00 0.00 WATR -ATOM 2081 HT HOH 522 11.6549 -7.8453 -10.110 1.00 0.00 WATR -ATOM 2082 OT HOH 523 9.94871 -5.9680 -10.110 1.00 0.00 WATR -ATOM 2083 HT HOH 523 10.7056 -5.3821 -10.110 1.00 0.00 WATR -ATOM 2084 HT HOH 523 9.19176 -5.3821 -10.110 1.00 0.00 WATR -ATOM 2085 OT HOH 524 9.94871 -8.4312 -7.6470 1.00 0.00 WATR -ATOM 2086 HT HOH 524 10.7056 -7.8453 -7.6470 1.00 0.00 WATR -ATOM 2087 HT HOH 524 9.19176 -7.8453 -7.6470 1.00 0.00 WATR -ATOM 2088 OT HOH 525 12.4119 -5.9680 -7.6470 1.00 0.00 WATR -ATOM 2089 HT HOH 525 13.1688 -5.3821 -7.6470 1.00 0.00 WATR -ATOM 2090 HT HOH 525 11.6549 -5.3821 -7.6470 1.00 0.00 WATR -ATOM 2091 OT HOH 526 12.4119 -8.4312 -5.1838 1.00 0.00 WATR -ATOM 2092 HT HOH 526 13.1688 -7.8453 -5.1838 1.00 0.00 WATR -ATOM 2093 HT HOH 526 11.6549 -7.8453 -5.1838 1.00 0.00 WATR -ATOM 2094 OT HOH 527 12.4119 -8.4312 9.59542 1.00 0.00 WATR -ATOM 2095 HT HOH 527 13.1688 -7.8453 9.59542 1.00 0.00 WATR -ATOM 2096 HT HOH 527 11.6549 -7.8453 9.59542 1.00 0.00 WATR -ATOM 2097 OT HOH 528 9.94871 -5.9680 9.59542 1.00 0.00 WATR -ATOM 2098 HT HOH 528 10.7056 -5.3821 9.59542 1.00 0.00 WATR -ATOM 2099 HT HOH 528 9.19176 -5.3821 9.59542 1.00 0.00 WATR -ATOM 2100 OT HOH 529 9.94871 -3.5048 -12.573 1.00 0.00 WATR -ATOM 2101 HT HOH 529 10.7056 -2.9189 -12.573 1.00 0.00 WATR -ATOM 2102 HT HOH 529 9.19176 -2.9189 -12.573 1.00 0.00 WATR -ATOM 2103 OT HOH 530 12.4119 -1.0416 -12.573 1.00 0.00 WATR -ATOM 2104 HT HOH 530 13.1688 -0.4557 -12.573 1.00 0.00 WATR -ATOM 2105 HT HOH 530 11.6549 -0.4557 -12.573 1.00 0.00 WATR -ATOM 2106 OT HOH 531 12.4119 -3.5048 -10.110 1.00 0.00 WATR -ATOM 2107 HT HOH 531 13.1688 -2.9189 -10.110 1.00 0.00 WATR -ATOM 2108 HT HOH 531 11.6549 -2.9189 -10.110 1.00 0.00 WATR -ATOM 2109 OT HOH 532 9.94871 1.42160 -12.573 1.00 0.00 WATR -ATOM 2110 HT HOH 532 10.7056 2.00748 -12.573 1.00 0.00 WATR -ATOM 2111 HT HOH 532 9.19176 2.00748 -12.573 1.00 0.00 WATR -ATOM 2112 OT HOH 533 12.4119 3.88480 -12.573 1.00 0.00 WATR -ATOM 2113 HT HOH 533 13.1688 4.47069 -12.573 1.00 0.00 WATR -ATOM 2114 HT HOH 533 11.6549 4.47069 -12.573 1.00 0.00 WATR -ATOM 2115 OT HOH 534 12.4119 1.42160 -10.110 1.00 0.00 WATR -ATOM 2116 HT HOH 534 13.1688 2.00748 -10.110 1.00 0.00 WATR -ATOM 2117 HT HOH 534 11.6549 2.00748 -10.110 1.00 0.00 WATR -ATOM 2118 OT HOH 535 9.94871 3.88480 -10.110 1.00 0.00 WATR -ATOM 2119 HT HOH 535 10.7056 4.47069 -10.110 1.00 0.00 WATR -ATOM 2120 HT HOH 535 9.19176 4.47069 -10.110 1.00 0.00 WATR -ATOM 2121 OT HOH 536 12.4119 1.42160 9.59542 1.00 0.00 WATR -ATOM 2122 HT HOH 536 13.1688 2.00748 9.59542 1.00 0.00 WATR -ATOM 2123 HT HOH 536 11.6549 2.00748 9.59542 1.00 0.00 WATR -ATOM 2124 OT HOH 537 9.94871 3.88480 9.59542 1.00 0.00 WATR -ATOM 2125 HT HOH 537 10.7056 4.47069 9.59542 1.00 0.00 WATR -ATOM 2126 HT HOH 537 9.19176 4.47069 9.59542 1.00 0.00 WATR -ATOM 2127 OT HOH 538 9.94871 6.34801 -12.573 1.00 0.00 WATR -ATOM 2128 HT HOH 538 10.7056 6.93389 -12.573 1.00 0.00 WATR -ATOM 2129 HT HOH 538 9.19176 6.93389 -12.573 1.00 0.00 WATR -ATOM 2130 OT HOH 539 12.4119 8.81121 -12.573 1.00 0.00 WATR -ATOM 2131 HT HOH 539 13.1688 9.39710 -12.573 1.00 0.00 WATR -ATOM 2132 HT HOH 539 11.6549 9.39710 -12.573 1.00 0.00 WATR -ATOM 2133 OT HOH 540 12.4119 6.34801 -10.110 1.00 0.00 WATR -ATOM 2134 HT HOH 540 13.1688 6.93389 -10.110 1.00 0.00 WATR -ATOM 2135 HT HOH 540 11.6549 6.93389 -10.110 1.00 0.00 WATR -ATOM 2136 OT HOH 541 9.94871 8.81121 -10.110 1.00 0.00 WATR -ATOM 2137 HT HOH 541 10.7056 9.39710 -10.110 1.00 0.00 WATR -ATOM 2138 HT HOH 541 9.19176 9.39710 -10.110 1.00 0.00 WATR -ATOM 2139 OT HOH 542 12.4119 8.81121 -7.6470 1.00 0.00 WATR -ATOM 2140 HT HOH 542 13.1688 9.39710 -7.6470 1.00 0.00 WATR -ATOM 2141 HT HOH 542 11.6549 9.39710 -7.6470 1.00 0.00 WATR -ATOM 2142 OT HOH 543 12.4119 8.81121 -2.7206 1.00 0.00 WATR -ATOM 2143 HT HOH 543 13.1688 9.39710 -2.7206 1.00 0.00 WATR -ATOM 2144 HT HOH 543 11.6549 9.39710 -2.7206 1.00 0.00 WATR -ATOM 2145 OT HOH 544 12.4119 8.81121 2.20580 1.00 0.00 WATR -ATOM 2146 HT HOH 544 13.1688 9.39710 2.20580 1.00 0.00 WATR -ATOM 2147 HT HOH 544 11.6549 9.39710 2.20580 1.00 0.00 WATR -ATOM 2148 OT HOH 545 12.4119 8.81121 7.13221 1.00 0.00 WATR -ATOM 2149 HT HOH 545 13.1688 9.39710 7.13221 1.00 0.00 WATR -ATOM 2150 HT HOH 545 11.6549 9.39710 7.13221 1.00 0.00 WATR -ATOM 2151 OT HOH 546 12.4119 6.34801 9.59542 1.00 0.00 WATR -ATOM 2152 HT HOH 546 13.1688 6.93389 9.59542 1.00 0.00 WATR -ATOM 2153 HT HOH 546 11.6549 6.93389 9.59542 1.00 0.00 WATR -ATOM 2154 OT HOH 547 9.94871 8.81121 9.59542 1.00 0.00 WATR -ATOM 2155 HT HOH 547 10.7056 9.39710 9.59542 1.00 0.00 WATR -ATOM 2156 HT HOH 547 9.19176 9.39710 9.59542 1.00 0.00 WATR -ATOM 2157 OT HOH 548 9.94871 11.2744 -12.573 1.00 0.00 WATR -ATOM 2158 HT HOH 548 10.7056 11.8603 -12.573 1.00 0.00 WATR -ATOM 2159 HT HOH 548 9.19176 11.8603 -12.573 1.00 0.00 WATR -ATOM 2160 OT HOH 549 12.4119 13.7376 -12.573 1.00 0.00 WATR -ATOM 2161 HT HOH 549 13.1688 14.3235 -12.573 1.00 0.00 WATR -ATOM 2162 HT HOH 549 11.6549 14.3235 -12.573 1.00 0.00 WATR -ATOM 2163 OT HOH 550 12.4119 11.2744 -10.110 1.00 0.00 WATR -ATOM 2164 HT HOH 550 13.1688 11.8603 -10.110 1.00 0.00 WATR -ATOM 2165 HT HOH 550 11.6549 11.8603 -10.110 1.00 0.00 WATR -ATOM 2166 OT HOH 551 9.94871 13.7376 -10.110 1.00 0.00 WATR -ATOM 2167 HT HOH 551 10.7056 14.3235 -10.110 1.00 0.00 WATR -ATOM 2168 HT HOH 551 9.19176 14.3235 -10.110 1.00 0.00 WATR -ATOM 2169 OT HOH 552 9.94871 11.2744 -7.6470 1.00 0.00 WATR -ATOM 2170 HT HOH 552 10.7056 11.8603 -7.6470 1.00 0.00 WATR -ATOM 2171 HT HOH 552 9.19176 11.8603 -7.6470 1.00 0.00 WATR -ATOM 2172 OT HOH 553 12.4119 13.7376 -7.6470 1.00 0.00 WATR -ATOM 2173 HT HOH 553 13.1688 14.3235 -7.6470 1.00 0.00 WATR -ATOM 2174 HT HOH 553 11.6549 14.3235 -7.6470 1.00 0.00 WATR -ATOM 2175 OT HOH 554 12.4119 11.2744 -5.1838 1.00 0.00 WATR -ATOM 2176 HT HOH 554 13.1688 11.8603 -5.1838 1.00 0.00 WATR -ATOM 2177 HT HOH 554 11.6549 11.8603 -5.1838 1.00 0.00 WATR -ATOM 2178 OT HOH 555 9.94871 13.7376 -5.1838 1.00 0.00 WATR -ATOM 2179 HT HOH 555 10.7056 14.3235 -5.1838 1.00 0.00 WATR -ATOM 2180 HT HOH 555 9.19176 14.3235 -5.1838 1.00 0.00 WATR -ATOM 2181 OT HOH 556 12.4119 13.7376 -2.7206 1.00 0.00 WATR -ATOM 2182 HT HOH 556 13.1688 14.3235 -2.7206 1.00 0.00 WATR -ATOM 2183 HT HOH 556 11.6549 14.3235 -2.7206 1.00 0.00 WATR -ATOM 2184 OT HOH 557 12.4119 11.2744 -0.2573 1.00 0.00 WATR -ATOM 2185 HT HOH 557 13.1688 11.8603 -0.2573 1.00 0.00 WATR -ATOM 2186 HT HOH 557 11.6549 11.8603 -0.2573 1.00 0.00 WATR -ATOM 2187 OT HOH 558 9.94871 13.7376 -0.2573 1.00 0.00 WATR -ATOM 2188 HT HOH 558 10.7056 14.3235 -0.2573 1.00 0.00 WATR -ATOM 2189 HT HOH 558 9.19176 14.3235 -0.2573 1.00 0.00 WATR -ATOM 2190 OT HOH 559 12.4119 13.7376 2.20580 1.00 0.00 WATR -ATOM 2191 HT HOH 559 13.1688 14.3235 2.20580 1.00 0.00 WATR -ATOM 2192 HT HOH 559 11.6549 14.3235 2.20580 1.00 0.00 WATR -ATOM 2193 OT HOH 560 12.4119 11.2744 4.66901 1.00 0.00 WATR -ATOM 2194 HT HOH 560 13.1688 11.8603 4.66901 1.00 0.00 WATR -ATOM 2195 HT HOH 560 11.6549 11.8603 4.66901 1.00 0.00 WATR -ATOM 2196 OT HOH 561 9.94871 13.7376 4.66901 1.00 0.00 WATR -ATOM 2197 HT HOH 561 10.7056 14.3235 4.66901 1.00 0.00 WATR -ATOM 2198 HT HOH 561 9.19176 14.3235 4.66901 1.00 0.00 WATR -ATOM 2199 OT HOH 562 9.94871 11.2744 7.13221 1.00 0.00 WATR -ATOM 2200 HT HOH 562 10.7056 11.8603 7.13221 1.00 0.00 WATR -ATOM 2201 HT HOH 562 9.19176 11.8603 7.13221 1.00 0.00 WATR -ATOM 2202 OT HOH 563 12.4119 13.7376 7.13221 1.00 0.00 WATR -ATOM 2203 HT HOH 563 13.1688 14.3235 7.13221 1.00 0.00 WATR -ATOM 2204 HT HOH 563 11.6549 14.3235 7.13221 1.00 0.00 WATR -ATOM 2205 OT HOH 564 12.4119 11.2744 9.59542 1.00 0.00 WATR -ATOM 2206 HT HOH 564 13.1688 11.8603 9.59542 1.00 0.00 WATR -ATOM 2207 HT HOH 564 11.6549 11.8603 9.59542 1.00 0.00 WATR -ATOM 2208 OT HOH 565 9.94871 13.7376 9.59542 1.00 0.00 WATR -ATOM 2209 HT HOH 565 10.7056 14.3235 9.59542 1.00 0.00 WATR -ATOM 2210 HT HOH 565 9.19176 14.3235 9.59542 1.00 0.00 WATR -ATOM 2211 OT HOH 566 14.8751 -13.357 -12.573 1.00 0.00 WATR -ATOM 2212 HT HOH 566 15.6320 -12.771 -12.573 1.00 0.00 WATR -ATOM 2213 HT HOH 566 14.1181 -12.771 -12.573 1.00 0.00 WATR -ATOM 2214 OT HOH 567 17.3383 -10.894 -12.573 1.00 0.00 WATR -ATOM 2215 HT HOH 567 18.0952 -10.308 -12.573 1.00 0.00 WATR -ATOM 2216 HT HOH 567 16.5813 -10.308 -12.573 1.00 0.00 WATR -ATOM 2217 OT HOH 568 17.3383 -13.357 -10.110 1.00 0.00 WATR -ATOM 2218 HT HOH 568 18.0952 -12.771 -10.110 1.00 0.00 WATR -ATOM 2219 HT HOH 568 16.5813 -12.771 -10.110 1.00 0.00 WATR -ATOM 2220 OT HOH 569 14.8751 -10.894 -10.110 1.00 0.00 WATR -ATOM 2221 HT HOH 569 15.6320 -10.308 -10.110 1.00 0.00 WATR -ATOM 2222 HT HOH 569 14.1181 -10.308 -10.110 1.00 0.00 WATR -ATOM 2223 OT HOH 570 14.8751 -13.357 -7.6470 1.00 0.00 WATR -ATOM 2224 HT HOH 570 15.6320 -12.771 -7.6470 1.00 0.00 WATR -ATOM 2225 HT HOH 570 14.1181 -12.771 -7.6470 1.00 0.00 WATR -ATOM 2226 OT HOH 571 17.3383 -10.894 -7.6470 1.00 0.00 WATR -ATOM 2227 HT HOH 571 18.0952 -10.308 -7.6470 1.00 0.00 WATR -ATOM 2228 HT HOH 571 16.5813 -10.308 -7.6470 1.00 0.00 WATR -ATOM 2229 OT HOH 572 17.3383 -13.357 -5.1838 1.00 0.00 WATR -ATOM 2230 HT HOH 572 18.0952 -12.771 -5.1838 1.00 0.00 WATR -ATOM 2231 HT HOH 572 16.5813 -12.771 -5.1838 1.00 0.00 WATR -ATOM 2232 OT HOH 573 14.8751 -10.894 -5.1838 1.00 0.00 WATR -ATOM 2233 HT HOH 573 15.6320 -10.308 -5.1838 1.00 0.00 WATR -ATOM 2234 HT HOH 573 14.1181 -10.308 -5.1838 1.00 0.00 WATR -ATOM 2235 OT HOH 574 14.8751 -13.357 -2.7206 1.00 0.00 WATR -ATOM 2236 HT HOH 574 15.6320 -12.771 -2.7206 1.00 0.00 WATR -ATOM 2237 HT HOH 574 14.1181 -12.771 -2.7206 1.00 0.00 WATR -ATOM 2238 OT HOH 575 17.3383 -10.894 -2.7206 1.00 0.00 WATR -ATOM 2239 HT HOH 575 18.0952 -10.308 -2.7206 1.00 0.00 WATR -ATOM 2240 HT HOH 575 16.5813 -10.308 -2.7206 1.00 0.00 WATR -ATOM 2241 OT HOH 576 17.3383 -13.357 -0.2573 1.00 0.00 WATR -ATOM 2242 HT HOH 576 18.0952 -12.771 -0.2573 1.00 0.00 WATR -ATOM 2243 HT HOH 576 16.5813 -12.771 -0.2573 1.00 0.00 WATR -ATOM 2244 OT HOH 577 14.8751 -10.894 -0.2573 1.00 0.00 WATR -ATOM 2245 HT HOH 577 15.6320 -10.308 -0.2573 1.00 0.00 WATR -ATOM 2246 HT HOH 577 14.1181 -10.308 -0.2573 1.00 0.00 WATR -ATOM 2247 OT HOH 578 14.8751 -13.357 2.20580 1.00 0.00 WATR -ATOM 2248 HT HOH 578 15.6320 -12.771 2.20580 1.00 0.00 WATR -ATOM 2249 HT HOH 578 14.1181 -12.771 2.20580 1.00 0.00 WATR -ATOM 2250 OT HOH 579 17.3383 -10.894 2.20580 1.00 0.00 WATR -ATOM 2251 HT HOH 579 18.0952 -10.308 2.20580 1.00 0.00 WATR -ATOM 2252 HT HOH 579 16.5813 -10.308 2.20580 1.00 0.00 WATR -ATOM 2253 OT HOH 580 17.3383 -13.357 4.66901 1.00 0.00 WATR -ATOM 2254 HT HOH 580 18.0952 -12.771 4.66901 1.00 0.00 WATR -ATOM 2255 HT HOH 580 16.5813 -12.771 4.66901 1.00 0.00 WATR -ATOM 2256 OT HOH 581 14.8751 -10.894 4.66901 1.00 0.00 WATR -ATOM 2257 HT HOH 581 15.6320 -10.308 4.66901 1.00 0.00 WATR -ATOM 2258 HT HOH 581 14.1181 -10.308 4.66901 1.00 0.00 WATR -ATOM 2259 OT HOH 582 14.8751 -13.357 7.13221 1.00 0.00 WATR -ATOM 2260 HT HOH 582 15.6320 -12.771 7.13221 1.00 0.00 WATR -ATOM 2261 HT HOH 582 14.1181 -12.771 7.13221 1.00 0.00 WATR -ATOM 2262 OT HOH 583 17.3383 -10.894 7.13221 1.00 0.00 WATR -ATOM 2263 HT HOH 583 18.0952 -10.308 7.13221 1.00 0.00 WATR -ATOM 2264 HT HOH 583 16.5813 -10.308 7.13221 1.00 0.00 WATR -ATOM 2265 OT HOH 584 17.3383 -13.357 9.59542 1.00 0.00 WATR -ATOM 2266 HT HOH 584 18.0952 -12.771 9.59542 1.00 0.00 WATR -ATOM 2267 HT HOH 584 16.5813 -12.771 9.59542 1.00 0.00 WATR -ATOM 2268 OT HOH 585 14.8751 -10.894 9.59542 1.00 0.00 WATR -ATOM 2269 HT HOH 585 15.6320 -10.308 9.59542 1.00 0.00 WATR -ATOM 2270 HT HOH 585 14.1181 -10.308 9.59542 1.00 0.00 WATR -ATOM 2271 OT HOH 586 14.8751 -8.4312 -12.573 1.00 0.00 WATR -ATOM 2272 HT HOH 586 15.6320 -7.8453 -12.573 1.00 0.00 WATR -ATOM 2273 HT HOH 586 14.1181 -7.8453 -12.573 1.00 0.00 WATR -ATOM 2274 OT HOH 587 17.3383 -5.9680 -12.573 1.00 0.00 WATR -ATOM 2275 HT HOH 587 18.0952 -5.3821 -12.573 1.00 0.00 WATR -ATOM 2276 HT HOH 587 16.5813 -5.3821 -12.573 1.00 0.00 WATR -ATOM 2277 OT HOH 588 17.3383 -8.4312 -10.110 1.00 0.00 WATR -ATOM 2278 HT HOH 588 18.0952 -7.8453 -10.110 1.00 0.00 WATR -ATOM 2279 HT HOH 588 16.5813 -7.8453 -10.110 1.00 0.00 WATR -ATOM 2280 OT HOH 589 14.8751 -5.9680 -10.110 1.00 0.00 WATR -ATOM 2281 HT HOH 589 15.6320 -5.3821 -10.110 1.00 0.00 WATR -ATOM 2282 HT HOH 589 14.1181 -5.3821 -10.110 1.00 0.00 WATR -ATOM 2283 OT HOH 590 14.8751 -8.4312 -7.6470 1.00 0.00 WATR -ATOM 2284 HT HOH 590 15.6320 -7.8453 -7.6470 1.00 0.00 WATR -ATOM 2285 HT HOH 590 14.1181 -7.8453 -7.6470 1.00 0.00 WATR -ATOM 2286 OT HOH 591 17.3383 -5.9680 -7.6470 1.00 0.00 WATR -ATOM 2287 HT HOH 591 18.0952 -5.3821 -7.6470 1.00 0.00 WATR -ATOM 2288 HT HOH 591 16.5813 -5.3821 -7.6470 1.00 0.00 WATR -ATOM 2289 OT HOH 592 17.3383 -8.4312 -5.1838 1.00 0.00 WATR -ATOM 2290 HT HOH 592 18.0952 -7.8453 -5.1838 1.00 0.00 WATR -ATOM 2291 HT HOH 592 16.5813 -7.8453 -5.1838 1.00 0.00 WATR -ATOM 2292 OT HOH 593 14.8751 -8.4312 -2.7206 1.00 0.00 WATR -ATOM 2293 HT HOH 593 15.6320 -7.8453 -2.7206 1.00 0.00 WATR -ATOM 2294 HT HOH 593 14.1181 -7.8453 -2.7206 1.00 0.00 WATR -ATOM 2295 OT HOH 594 17.3383 -8.4312 -0.2573 1.00 0.00 WATR -ATOM 2296 HT HOH 594 18.0952 -7.8453 -0.2573 1.00 0.00 WATR -ATOM 2297 HT HOH 594 16.5813 -7.8453 -0.2573 1.00 0.00 WATR -ATOM 2298 OT HOH 595 17.3383 -8.4312 4.66901 1.00 0.00 WATR -ATOM 2299 HT HOH 595 18.0952 -7.8453 4.66901 1.00 0.00 WATR -ATOM 2300 HT HOH 595 16.5813 -7.8453 4.66901 1.00 0.00 WATR -ATOM 2301 OT HOH 596 14.8751 -8.4312 7.13221 1.00 0.00 WATR -ATOM 2302 HT HOH 596 15.6320 -7.8453 7.13221 1.00 0.00 WATR -ATOM 2303 HT HOH 596 14.1181 -7.8453 7.13221 1.00 0.00 WATR -ATOM 2304 OT HOH 597 17.3383 -5.9680 7.13221 1.00 0.00 WATR -ATOM 2305 HT HOH 597 18.0952 -5.3821 7.13221 1.00 0.00 WATR -ATOM 2306 HT HOH 597 16.5813 -5.3821 7.13221 1.00 0.00 WATR -ATOM 2307 OT HOH 598 17.3383 -8.4312 9.59542 1.00 0.00 WATR -ATOM 2308 HT HOH 598 18.0952 -7.8453 9.59542 1.00 0.00 WATR -ATOM 2309 HT HOH 598 16.5813 -7.8453 9.59542 1.00 0.00 WATR -ATOM 2310 OT HOH 599 14.8751 -5.9680 9.59542 1.00 0.00 WATR -ATOM 2311 HT HOH 599 15.6320 -5.3821 9.59542 1.00 0.00 WATR -ATOM 2312 HT HOH 599 14.1181 -5.3821 9.59542 1.00 0.00 WATR -ATOM 2313 OT HOH 600 14.8751 -3.5048 -12.573 1.00 0.00 WATR -ATOM 2314 HT HOH 600 15.6320 -2.9189 -12.573 1.00 0.00 WATR -ATOM 2315 HT HOH 600 14.1181 -2.9189 -12.573 1.00 0.00 WATR -ATOM 2316 OT HOH 601 17.3383 -1.0416 -12.573 1.00 0.00 WATR -ATOM 2317 HT HOH 601 18.0952 -0.4557 -12.573 1.00 0.00 WATR -ATOM 2318 HT HOH 601 16.5813 -0.4557 -12.573 1.00 0.00 WATR -ATOM 2319 OT HOH 602 17.3383 -3.5048 -10.110 1.00 0.00 WATR -ATOM 2320 HT HOH 602 18.0952 -2.9189 -10.110 1.00 0.00 WATR -ATOM 2321 HT HOH 602 16.5813 -2.9189 -10.110 1.00 0.00 WATR -ATOM 2322 OT HOH 603 14.8751 -1.0416 -10.110 1.00 0.00 WATR -ATOM 2323 HT HOH 603 15.6320 -0.4557 -10.110 1.00 0.00 WATR -ATOM 2324 HT HOH 603 14.1181 -0.4557 -10.110 1.00 0.00 WATR -ATOM 2325 OT HOH 604 14.8751 -3.5048 -7.6470 1.00 0.00 WATR -ATOM 2326 HT HOH 604 15.6320 -2.9189 -7.6470 1.00 0.00 WATR -ATOM 2327 HT HOH 604 14.1181 -2.9189 -7.6470 1.00 0.00 WATR -ATOM 2328 OT HOH 605 17.3383 -1.0416 -7.6470 1.00 0.00 WATR -ATOM 2329 HT HOH 605 18.0952 -0.4557 -7.6470 1.00 0.00 WATR -ATOM 2330 HT HOH 605 16.5813 -0.4557 -7.6470 1.00 0.00 WATR -ATOM 2331 OT HOH 606 14.8751 -1.0416 -5.1838 1.00 0.00 WATR -ATOM 2332 HT HOH 606 15.6320 -0.4557 -5.1838 1.00 0.00 WATR -ATOM 2333 HT HOH 606 14.1181 -0.4557 -5.1838 1.00 0.00 WATR -ATOM 2334 OT HOH 607 17.3383 -1.0416 -2.7206 1.00 0.00 WATR -ATOM 2335 HT HOH 607 18.0952 -0.4557 -2.7206 1.00 0.00 WATR -ATOM 2336 HT HOH 607 16.5813 -0.4557 -2.7206 1.00 0.00 WATR -ATOM 2337 OT HOH 608 17.3383 -1.0416 7.13221 1.00 0.00 WATR -ATOM 2338 HT HOH 608 18.0952 -0.4557 7.13221 1.00 0.00 WATR -ATOM 2339 HT HOH 608 16.5813 -0.4557 7.13221 1.00 0.00 WATR -ATOM 2340 OT HOH 609 17.3383 -3.5048 9.59542 1.00 0.00 WATR -ATOM 2341 HT HOH 609 18.0952 -2.9189 9.59542 1.00 0.00 WATR -ATOM 2342 HT HOH 609 16.5813 -2.9189 9.59542 1.00 0.00 WATR -ATOM 2343 OT HOH 610 14.8751 1.42160 -12.573 1.00 0.00 WATR -ATOM 2344 HT HOH 610 15.6320 2.00748 -12.573 1.00 0.00 WATR -ATOM 2345 HT HOH 610 14.1181 2.00748 -12.573 1.00 0.00 WATR -ATOM 2346 OT HOH 611 17.3383 3.88480 -12.573 1.00 0.00 WATR -ATOM 2347 HT HOH 611 18.0952 4.47069 -12.573 1.00 0.00 WATR -ATOM 2348 HT HOH 611 16.5813 4.47069 -12.573 1.00 0.00 WATR -ATOM 2349 OT HOH 612 17.3383 1.42160 -10.110 1.00 0.00 WATR -ATOM 2350 HT HOH 612 18.0952 2.00748 -10.110 1.00 0.00 WATR -ATOM 2351 HT HOH 612 16.5813 2.00748 -10.110 1.00 0.00 WATR -ATOM 2352 OT HOH 613 14.8751 3.88480 -10.110 1.00 0.00 WATR -ATOM 2353 HT HOH 613 15.6320 4.47069 -10.110 1.00 0.00 WATR -ATOM 2354 HT HOH 613 14.1181 4.47069 -10.110 1.00 0.00 WATR -ATOM 2355 OT HOH 614 14.8751 1.42160 -7.6470 1.00 0.00 WATR -ATOM 2356 HT HOH 614 15.6320 2.00748 -7.6470 1.00 0.00 WATR -ATOM 2357 HT HOH 614 14.1181 2.00748 -7.6470 1.00 0.00 WATR -ATOM 2358 OT HOH 615 17.3383 3.88480 -7.6470 1.00 0.00 WATR -ATOM 2359 HT HOH 615 18.0952 4.47069 -7.6470 1.00 0.00 WATR -ATOM 2360 HT HOH 615 16.5813 4.47069 -7.6470 1.00 0.00 WATR -ATOM 2361 OT HOH 616 17.3383 1.42160 -5.1838 1.00 0.00 WATR -ATOM 2362 HT HOH 616 18.0952 2.00748 -5.1838 1.00 0.00 WATR -ATOM 2363 HT HOH 616 16.5813 2.00748 -5.1838 1.00 0.00 WATR -ATOM 2364 SOD ION 617 17.3383 3.88480 -2.7206 1.00 0.00 SALT -ATOM 2365 OT HOH 618 17.3383 3.88480 2.20580 1.00 0.00 WATR -ATOM 2366 HT HOH 618 18.0952 4.47069 2.20580 1.00 0.00 WATR -ATOM 2367 HT HOH 618 16.5813 4.47069 2.20580 1.00 0.00 WATR -ATOM 2368 OT HOH 619 17.3383 3.88480 7.13221 1.00 0.00 WATR -ATOM 2369 HT HOH 619 18.0952 4.47069 7.13221 1.00 0.00 WATR -ATOM 2370 HT HOH 619 16.5813 4.47069 7.13221 1.00 0.00 WATR -ATOM 2371 OT HOH 620 17.3383 1.42160 9.59542 1.00 0.00 WATR -ATOM 2372 HT HOH 620 18.0952 2.00748 9.59542 1.00 0.00 WATR -ATOM 2373 HT HOH 620 16.5813 2.00748 9.59542 1.00 0.00 WATR -ATOM 2374 OT HOH 621 14.8751 3.88480 9.59542 1.00 0.00 WATR -ATOM 2375 HT HOH 621 15.6320 4.47069 9.59542 1.00 0.00 WATR -ATOM 2376 HT HOH 621 14.1181 4.47069 9.59542 1.00 0.00 WATR -ATOM 2377 OT HOH 622 14.8751 6.34801 -12.573 1.00 0.00 WATR -ATOM 2378 HT HOH 622 15.6320 6.93389 -12.573 1.00 0.00 WATR -ATOM 2379 HT HOH 622 14.1181 6.93389 -12.573 1.00 0.00 WATR -ATOM 2380 OT HOH 623 17.3383 8.81121 -12.573 1.00 0.00 WATR -ATOM 2381 HT HOH 623 18.0952 9.39710 -12.573 1.00 0.00 WATR -ATOM 2382 HT HOH 623 16.5813 9.39710 -12.573 1.00 0.00 WATR -ATOM 2383 OT HOH 624 17.3383 6.34801 -10.110 1.00 0.00 WATR -ATOM 2384 HT HOH 624 18.0952 6.93389 -10.110 1.00 0.00 WATR -ATOM 2385 HT HOH 624 16.5813 6.93389 -10.110 1.00 0.00 WATR -ATOM 2386 OT HOH 625 14.8751 8.81121 -10.110 1.00 0.00 WATR -ATOM 2387 HT HOH 625 15.6320 9.39710 -10.110 1.00 0.00 WATR -ATOM 2388 HT HOH 625 14.1181 9.39710 -10.110 1.00 0.00 WATR -ATOM 2389 OT HOH 626 14.8751 6.34801 -7.6470 1.00 0.00 WATR -ATOM 2390 HT HOH 626 15.6320 6.93389 -7.6470 1.00 0.00 WATR -ATOM 2391 HT HOH 626 14.1181 6.93389 -7.6470 1.00 0.00 WATR -ATOM 2392 OT HOH 627 17.3383 8.81121 -7.6470 1.00 0.00 WATR -ATOM 2393 HT HOH 627 18.0952 9.39710 -7.6470 1.00 0.00 WATR -ATOM 2394 HT HOH 627 16.5813 9.39710 -7.6470 1.00 0.00 WATR -ATOM 2395 OT HOH 628 17.3383 6.34801 -5.1838 1.00 0.00 WATR -ATOM 2396 HT HOH 628 18.0952 6.93389 -5.1838 1.00 0.00 WATR -ATOM 2397 HT HOH 628 16.5813 6.93389 -5.1838 1.00 0.00 WATR -ATOM 2398 OT HOH 629 14.8751 8.81121 -5.1838 1.00 0.00 WATR -ATOM 2399 HT HOH 629 15.6320 9.39710 -5.1838 1.00 0.00 WATR -ATOM 2400 HT HOH 629 14.1181 9.39710 -5.1838 1.00 0.00 WATR -ATOM 2401 OT HOH 630 14.8751 6.34801 -2.7206 1.00 0.00 WATR -ATOM 2402 HT HOH 630 15.6320 6.93389 -2.7206 1.00 0.00 WATR -ATOM 2403 HT HOH 630 14.1181 6.93389 -2.7206 1.00 0.00 WATR -ATOM 2404 OT HOH 631 17.3383 8.81121 -2.7206 1.00 0.00 WATR -ATOM 2405 HT HOH 631 18.0952 9.39710 -2.7206 1.00 0.00 WATR -ATOM 2406 HT HOH 631 16.5813 9.39710 -2.7206 1.00 0.00 WATR -ATOM 2407 OT HOH 632 17.3383 6.34801 -0.2573 1.00 0.00 WATR -ATOM 2408 HT HOH 632 18.0952 6.93389 -0.2573 1.00 0.00 WATR -ATOM 2409 HT HOH 632 16.5813 6.93389 -0.2573 1.00 0.00 WATR -ATOM 2410 OT HOH 633 14.8751 8.81121 -0.2573 1.00 0.00 WATR -ATOM 2411 HT HOH 633 15.6320 9.39710 -0.2573 1.00 0.00 WATR -ATOM 2412 HT HOH 633 14.1181 9.39710 -0.2573 1.00 0.00 WATR -ATOM 2413 OT HOH 634 17.3383 8.81121 2.20580 1.00 0.00 WATR -ATOM 2414 HT HOH 634 18.0952 9.39710 2.20580 1.00 0.00 WATR -ATOM 2415 HT HOH 634 16.5813 9.39710 2.20580 1.00 0.00 WATR -ATOM 2416 OT HOH 635 17.3383 6.34801 4.66901 1.00 0.00 WATR -ATOM 2417 HT HOH 635 18.0952 6.93389 4.66901 1.00 0.00 WATR -ATOM 2418 HT HOH 635 16.5813 6.93389 4.66901 1.00 0.00 WATR -ATOM 2419 OT HOH 636 14.8751 8.81121 4.66901 1.00 0.00 WATR -ATOM 2420 HT HOH 636 15.6320 9.39710 4.66901 1.00 0.00 WATR -ATOM 2421 HT HOH 636 14.1181 9.39710 4.66901 1.00 0.00 WATR -ATOM 2422 OT HOH 637 14.8751 6.34801 7.13221 1.00 0.00 WATR -ATOM 2423 HT HOH 637 15.6320 6.93389 7.13221 1.00 0.00 WATR -ATOM 2424 HT HOH 637 14.1181 6.93389 7.13221 1.00 0.00 WATR -ATOM 2425 OT HOH 638 17.3383 8.81121 7.13221 1.00 0.00 WATR -ATOM 2426 HT HOH 638 18.0952 9.39710 7.13221 1.00 0.00 WATR -ATOM 2427 HT HOH 638 16.5813 9.39710 7.13221 1.00 0.00 WATR -ATOM 2428 OT HOH 639 17.3383 6.34801 9.59542 1.00 0.00 WATR -ATOM 2429 HT HOH 639 18.0952 6.93389 9.59542 1.00 0.00 WATR -ATOM 2430 HT HOH 639 16.5813 6.93389 9.59542 1.00 0.00 WATR -ATOM 2431 OT HOH 640 14.8751 8.81121 9.59542 1.00 0.00 WATR -ATOM 2432 HT HOH 640 15.6320 9.39710 9.59542 1.00 0.00 WATR -ATOM 2433 HT HOH 640 14.1181 9.39710 9.59542 1.00 0.00 WATR -ATOM 2434 OT HOH 641 14.8751 11.2744 -12.573 1.00 0.00 WATR -ATOM 2435 HT HOH 641 15.6320 11.8603 -12.573 1.00 0.00 WATR -ATOM 2436 HT HOH 641 14.1181 11.8603 -12.573 1.00 0.00 WATR -ATOM 2437 OT HOH 642 17.3383 13.7376 -12.573 1.00 0.00 WATR -ATOM 2438 HT HOH 642 18.0952 14.3235 -12.573 1.00 0.00 WATR -ATOM 2439 HT HOH 642 16.5813 14.3235 -12.573 1.00 0.00 WATR -ATOM 2440 OT HOH 643 17.3383 11.2744 -10.110 1.00 0.00 WATR -ATOM 2441 HT HOH 643 18.0952 11.8603 -10.110 1.00 0.00 WATR -ATOM 2442 HT HOH 643 16.5813 11.8603 -10.110 1.00 0.00 WATR -ATOM 2443 OT HOH 644 14.8751 13.7376 -10.110 1.00 0.00 WATR -ATOM 2444 HT HOH 644 15.6320 14.3235 -10.110 1.00 0.00 WATR -ATOM 2445 HT HOH 644 14.1181 14.3235 -10.110 1.00 0.00 WATR -ATOM 2446 OT HOH 645 14.8751 11.2744 -7.6470 1.00 0.00 WATR -ATOM 2447 HT HOH 645 15.6320 11.8603 -7.6470 1.00 0.00 WATR -ATOM 2448 HT HOH 645 14.1181 11.8603 -7.6470 1.00 0.00 WATR -ATOM 2449 OT HOH 646 17.3383 13.7376 -7.6470 1.00 0.00 WATR -ATOM 2450 HT HOH 646 18.0952 14.3235 -7.6470 1.00 0.00 WATR -ATOM 2451 HT HOH 646 16.5813 14.3235 -7.6470 1.00 0.00 WATR -ATOM 2452 OT HOH 647 17.3383 11.2744 -5.1838 1.00 0.00 WATR -ATOM 2453 HT HOH 647 18.0952 11.8603 -5.1838 1.00 0.00 WATR -ATOM 2454 HT HOH 647 16.5813 11.8603 -5.1838 1.00 0.00 WATR -ATOM 2455 OT HOH 648 14.8751 13.7376 -5.1838 1.00 0.00 WATR -ATOM 2456 HT HOH 648 15.6320 14.3235 -5.1838 1.00 0.00 WATR -ATOM 2457 HT HOH 648 14.1181 14.3235 -5.1838 1.00 0.00 WATR -ATOM 2458 OT HOH 649 14.8751 11.2744 -2.7206 1.00 0.00 WATR -ATOM 2459 HT HOH 649 15.6320 11.8603 -2.7206 1.00 0.00 WATR -ATOM 2460 HT HOH 649 14.1181 11.8603 -2.7206 1.00 0.00 WATR -ATOM 2461 OT HOH 650 17.3383 13.7376 -2.7206 1.00 0.00 WATR -ATOM 2462 HT HOH 650 18.0952 14.3235 -2.7206 1.00 0.00 WATR -ATOM 2463 HT HOH 650 16.5813 14.3235 -2.7206 1.00 0.00 WATR -ATOM 2464 OT HOH 651 17.3383 11.2744 -0.2573 1.00 0.00 WATR -ATOM 2465 HT HOH 651 18.0952 11.8603 -0.2573 1.00 0.00 WATR -ATOM 2466 HT HOH 651 16.5813 11.8603 -0.2573 1.00 0.00 WATR -ATOM 2467 OT HOH 652 14.8751 13.7376 -0.2573 1.00 0.00 WATR -ATOM 2468 HT HOH 652 15.6320 14.3235 -0.2573 1.00 0.00 WATR -ATOM 2469 HT HOH 652 14.1181 14.3235 -0.2573 1.00 0.00 WATR -ATOM 2470 OT HOH 653 14.8751 11.2744 2.20580 1.00 0.00 WATR -ATOM 2471 HT HOH 653 15.6320 11.8603 2.20580 1.00 0.00 WATR -ATOM 2472 HT HOH 653 14.1181 11.8603 2.20580 1.00 0.00 WATR -ATOM 2473 OT HOH 654 17.3383 13.7376 2.20580 1.00 0.00 WATR -ATOM 2474 HT HOH 654 18.0952 14.3235 2.20580 1.00 0.00 WATR -ATOM 2475 HT HOH 654 16.5813 14.3235 2.20580 1.00 0.00 WATR -ATOM 2476 OT HOH 655 17.3383 11.2744 4.66901 1.00 0.00 WATR -ATOM 2477 HT HOH 655 18.0952 11.8603 4.66901 1.00 0.00 WATR -ATOM 2478 HT HOH 655 16.5813 11.8603 4.66901 1.00 0.00 WATR -ATOM 2479 OT HOH 656 14.8751 13.7376 4.66901 1.00 0.00 WATR -ATOM 2480 HT HOH 656 15.6320 14.3235 4.66901 1.00 0.00 WATR -ATOM 2481 HT HOH 656 14.1181 14.3235 4.66901 1.00 0.00 WATR -ATOM 2482 OT HOH 657 14.8751 11.2744 7.13221 1.00 0.00 WATR -ATOM 2483 HT HOH 657 15.6320 11.8603 7.13221 1.00 0.00 WATR -ATOM 2484 HT HOH 657 14.1181 11.8603 7.13221 1.00 0.00 WATR -ATOM 2485 OT HOH 658 17.3383 13.7376 7.13221 1.00 0.00 WATR -ATOM 2486 HT HOH 658 18.0952 14.3235 7.13221 1.00 0.00 WATR -ATOM 2487 HT HOH 658 16.5813 14.3235 7.13221 1.00 0.00 WATR -ATOM 2488 OT HOH 659 17.3383 11.2744 9.59542 1.00 0.00 WATR -ATOM 2489 HT HOH 659 18.0952 11.8603 9.59542 1.00 0.00 WATR -ATOM 2490 HT HOH 659 16.5813 11.8603 9.59542 1.00 0.00 WATR -ATOM 2491 OT HOH 660 14.8751 13.7376 9.59542 1.00 0.00 WATR -ATOM 2492 HT HOH 660 15.6320 14.3235 9.59542 1.00 0.00 WATR -ATOM 2493 HT HOH 660 14.1181 14.3235 9.59542 1.00 0.00 WATR -ATOM 2494 OT HOH 661 19.8015 -13.357 -12.573 1.00 0.00 WATR -ATOM 2495 HT HOH 661 20.5584 -12.771 -12.573 1.00 0.00 WATR -ATOM 2496 HT HOH 661 19.0445 -12.771 -12.573 1.00 0.00 WATR -ATOM 2497 SOD ION 662 22.2647 -10.894 -12.573 1.00 0.00 SALT +ATOM 886 SOD ION 123 -17.146 -13.357 -0.2573 1.00 0.00 SALT +ATOM 887 OT HOH 124 -19.609 -10.894 -0.2573 1.00 0.00 WATR +ATOM 888 HT HOH 124 -18.852 -10.308 -0.2573 1.00 0.00 WATR +ATOM 889 HT HOH 124 -20.366 -10.308 -0.2573 1.00 0.00 WATR +ATOM 890 OT HOH 125 -19.609 -13.357 2.20580 1.00 0.00 WATR +ATOM 891 HT HOH 125 -18.852 -12.771 2.20580 1.00 0.00 WATR +ATOM 892 HT HOH 125 -20.366 -12.771 2.20580 1.00 0.00 WATR +ATOM 893 OT HOH 126 -17.146 -10.894 2.20580 1.00 0.00 WATR +ATOM 894 HT HOH 126 -16.389 -10.308 2.20580 1.00 0.00 WATR +ATOM 895 HT HOH 126 -17.903 -10.308 2.20580 1.00 0.00 WATR +ATOM 896 OT HOH 127 -17.146 -13.357 4.66901 1.00 0.00 WATR +ATOM 897 HT HOH 127 -16.389 -12.771 4.66901 1.00 0.00 WATR +ATOM 898 HT HOH 127 -17.903 -12.771 4.66901 1.00 0.00 WATR +ATOM 899 OT HOH 128 -19.609 -10.894 4.66901 1.00 0.00 WATR +ATOM 900 HT HOH 128 -18.852 -10.308 4.66901 1.00 0.00 WATR +ATOM 901 HT HOH 128 -20.366 -10.308 4.66901 1.00 0.00 WATR +ATOM 902 OT HOH 129 -19.609 -13.357 7.13221 1.00 0.00 WATR +ATOM 903 HT HOH 129 -18.852 -12.771 7.13221 1.00 0.00 WATR +ATOM 904 HT HOH 129 -20.366 -12.771 7.13221 1.00 0.00 WATR +ATOM 905 OT HOH 130 -17.146 -10.894 7.13221 1.00 0.00 WATR +ATOM 906 HT HOH 130 -16.389 -10.308 7.13221 1.00 0.00 WATR +ATOM 907 HT HOH 130 -17.903 -10.308 7.13221 1.00 0.00 WATR +ATOM 908 OT HOH 131 -17.146 -13.357 9.59542 1.00 0.00 WATR +ATOM 909 HT HOH 131 -16.389 -12.771 9.59542 1.00 0.00 WATR +ATOM 910 HT HOH 131 -17.903 -12.771 9.59542 1.00 0.00 WATR +ATOM 911 OT HOH 132 -19.609 -10.894 9.59542 1.00 0.00 WATR +ATOM 912 HT HOH 132 -18.852 -10.308 9.59542 1.00 0.00 WATR +ATOM 913 HT HOH 132 -20.366 -10.308 9.59542 1.00 0.00 WATR +ATOM 914 OT HOH 133 -19.609 -8.4312 -12.573 1.00 0.00 WATR +ATOM 915 HT HOH 133 -18.852 -7.8453 -12.573 1.00 0.00 WATR +ATOM 916 HT HOH 133 -20.366 -7.8453 -12.573 1.00 0.00 WATR +ATOM 917 OT HOH 134 -17.146 -5.9680 -12.573 1.00 0.00 WATR +ATOM 918 HT HOH 134 -16.389 -5.3821 -12.573 1.00 0.00 WATR +ATOM 919 HT HOH 134 -17.903 -5.3821 -12.573 1.00 0.00 WATR +ATOM 920 OT HOH 135 -17.146 -8.4312 -10.110 1.00 0.00 WATR +ATOM 921 HT HOH 135 -16.389 -7.8453 -10.110 1.00 0.00 WATR +ATOM 922 HT HOH 135 -17.903 -7.8453 -10.110 1.00 0.00 WATR +ATOM 923 OT HOH 136 -19.609 -5.9680 -10.110 1.00 0.00 WATR +ATOM 924 HT HOH 136 -18.852 -5.3821 -10.110 1.00 0.00 WATR +ATOM 925 HT HOH 136 -20.366 -5.3821 -10.110 1.00 0.00 WATR +ATOM 926 OT HOH 137 -19.609 -8.4312 -7.6470 1.00 0.00 WATR +ATOM 927 HT HOH 137 -18.852 -7.8453 -7.6470 1.00 0.00 WATR +ATOM 928 HT HOH 137 -20.366 -7.8453 -7.6470 1.00 0.00 WATR +ATOM 929 OT HOH 138 -17.146 -5.9680 -7.6470 1.00 0.00 WATR +ATOM 930 HT HOH 138 -16.389 -5.3821 -7.6470 1.00 0.00 WATR +ATOM 931 HT HOH 138 -17.903 -5.3821 -7.6470 1.00 0.00 WATR +ATOM 932 OT HOH 139 -17.146 -8.4312 -5.1838 1.00 0.00 WATR +ATOM 933 HT HOH 139 -16.389 -7.8453 -5.1838 1.00 0.00 WATR +ATOM 934 HT HOH 139 -17.903 -7.8453 -5.1838 1.00 0.00 WATR +ATOM 935 OT HOH 140 -19.609 -5.9680 -5.1838 1.00 0.00 WATR +ATOM 936 HT HOH 140 -18.852 -5.3821 -5.1838 1.00 0.00 WATR +ATOM 937 HT HOH 140 -20.366 -5.3821 -5.1838 1.00 0.00 WATR +ATOM 938 OT HOH 141 -19.609 -8.4312 -2.7206 1.00 0.00 WATR +ATOM 939 HT HOH 141 -18.852 -7.8453 -2.7206 1.00 0.00 WATR +ATOM 940 HT HOH 141 -20.366 -7.8453 -2.7206 1.00 0.00 WATR +ATOM 941 OT HOH 142 -17.146 -5.9680 -2.7206 1.00 0.00 WATR +ATOM 942 HT HOH 142 -16.389 -5.3821 -2.7206 1.00 0.00 WATR +ATOM 943 HT HOH 142 -17.903 -5.3821 -2.7206 1.00 0.00 WATR +ATOM 944 OT HOH 143 -17.146 -8.4312 -0.2573 1.00 0.00 WATR +ATOM 945 HT HOH 143 -16.389 -7.8453 -0.2573 1.00 0.00 WATR +ATOM 946 HT HOH 143 -17.903 -7.8453 -0.2573 1.00 0.00 WATR +ATOM 947 OT HOH 144 -19.609 -5.9680 -0.2573 1.00 0.00 WATR +ATOM 948 HT HOH 144 -18.852 -5.3821 -0.2573 1.00 0.00 WATR +ATOM 949 HT HOH 144 -20.366 -5.3821 -0.2573 1.00 0.00 WATR +ATOM 950 OT HOH 145 -19.609 -8.4312 2.20580 1.00 0.00 WATR +ATOM 951 HT HOH 145 -18.852 -7.8453 2.20580 1.00 0.00 WATR +ATOM 952 HT HOH 145 -20.366 -7.8453 2.20580 1.00 0.00 WATR +ATOM 953 OT HOH 146 -17.146 -5.9680 2.20580 1.00 0.00 WATR +ATOM 954 HT HOH 146 -16.389 -5.3821 2.20580 1.00 0.00 WATR +ATOM 955 HT HOH 146 -17.903 -5.3821 2.20580 1.00 0.00 WATR +ATOM 956 OT HOH 147 -17.146 -8.4312 4.66901 1.00 0.00 WATR +ATOM 957 HT HOH 147 -16.389 -7.8453 4.66901 1.00 0.00 WATR +ATOM 958 HT HOH 147 -17.903 -7.8453 4.66901 1.00 0.00 WATR +ATOM 959 OT HOH 148 -19.609 -5.9680 4.66901 1.00 0.00 WATR +ATOM 960 HT HOH 148 -18.852 -5.3821 4.66901 1.00 0.00 WATR +ATOM 961 HT HOH 148 -20.366 -5.3821 4.66901 1.00 0.00 WATR +ATOM 962 OT HOH 149 -19.609 -8.4312 7.13221 1.00 0.00 WATR +ATOM 963 HT HOH 149 -18.852 -7.8453 7.13221 1.00 0.00 WATR +ATOM 964 HT HOH 149 -20.366 -7.8453 7.13221 1.00 0.00 WATR +ATOM 965 OT HOH 150 -17.146 -5.9680 7.13221 1.00 0.00 WATR +ATOM 966 HT HOH 150 -16.389 -5.3821 7.13221 1.00 0.00 WATR +ATOM 967 HT HOH 150 -17.903 -5.3821 7.13221 1.00 0.00 WATR +ATOM 968 OT HOH 151 -17.146 -8.4312 9.59542 1.00 0.00 WATR +ATOM 969 HT HOH 151 -16.389 -7.8453 9.59542 1.00 0.00 WATR +ATOM 970 HT HOH 151 -17.903 -7.8453 9.59542 1.00 0.00 WATR +ATOM 971 OT HOH 152 -19.609 -5.9680 9.59542 1.00 0.00 WATR +ATOM 972 HT HOH 152 -18.852 -5.3821 9.59542 1.00 0.00 WATR +ATOM 973 HT HOH 152 -20.366 -5.3821 9.59542 1.00 0.00 WATR +ATOM 974 OT HOH 153 -19.609 -3.5048 -12.573 1.00 0.00 WATR +ATOM 975 HT HOH 153 -18.852 -2.9189 -12.573 1.00 0.00 WATR +ATOM 976 HT HOH 153 -20.366 -2.9189 -12.573 1.00 0.00 WATR +ATOM 977 OT HOH 154 -17.146 -1.0416 -12.573 1.00 0.00 WATR +ATOM 978 HT HOH 154 -16.389 -0.4557 -12.573 1.00 0.00 WATR +ATOM 979 HT HOH 154 -17.903 -0.4557 -12.573 1.00 0.00 WATR +ATOM 980 OT HOH 155 -17.146 -3.5048 -10.110 1.00 0.00 WATR +ATOM 981 HT HOH 155 -16.389 -2.9189 -10.110 1.00 0.00 WATR +ATOM 982 HT HOH 155 -17.903 -2.9189 -10.110 1.00 0.00 WATR +ATOM 983 OT HOH 156 -19.609 -1.0416 -10.110 1.00 0.00 WATR +ATOM 984 HT HOH 156 -18.852 -0.4557 -10.110 1.00 0.00 WATR +ATOM 985 HT HOH 156 -20.366 -0.4557 -10.110 1.00 0.00 WATR +ATOM 986 OT HOH 157 -19.609 -3.5048 -7.6470 1.00 0.00 WATR +ATOM 987 HT HOH 157 -18.852 -2.9189 -7.6470 1.00 0.00 WATR +ATOM 988 HT HOH 157 -20.366 -2.9189 -7.6470 1.00 0.00 WATR +ATOM 989 OT HOH 158 -17.146 -1.0416 -7.6470 1.00 0.00 WATR +ATOM 990 HT HOH 158 -16.389 -0.4557 -7.6470 1.00 0.00 WATR +ATOM 991 HT HOH 158 -17.903 -0.4557 -7.6470 1.00 0.00 WATR +ATOM 992 OT HOH 159 -17.146 -3.5048 -5.1838 1.00 0.00 WATR +ATOM 993 HT HOH 159 -16.389 -2.9189 -5.1838 1.00 0.00 WATR +ATOM 994 HT HOH 159 -17.903 -2.9189 -5.1838 1.00 0.00 WATR +ATOM 995 SOD ION 160 -19.609 -1.0416 -5.1838 1.00 0.00 SALT +ATOM 996 OT HOH 161 -19.609 -3.5048 -2.7206 1.00 0.00 WATR +ATOM 997 HT HOH 161 -18.852 -2.9189 -2.7206 1.00 0.00 WATR +ATOM 998 HT HOH 161 -20.366 -2.9189 -2.7206 1.00 0.00 WATR +ATOM 999 OT HOH 162 -17.146 -1.0416 -2.7206 1.00 0.00 WATR +ATOM 1000 HT HOH 162 -16.389 -0.4557 -2.7206 1.00 0.00 WATR +ATOM 1001 HT HOH 162 -17.903 -0.4557 -2.7206 1.00 0.00 WATR +ATOM 1002 OT HOH 163 -17.146 -3.5048 -0.2573 1.00 0.00 WATR +ATOM 1003 HT HOH 163 -16.389 -2.9189 -0.2573 1.00 0.00 WATR +ATOM 1004 HT HOH 163 -17.903 -2.9189 -0.2573 1.00 0.00 WATR +ATOM 1005 OT HOH 164 -19.609 -3.5048 2.20580 1.00 0.00 WATR +ATOM 1006 HT HOH 164 -18.852 -2.9189 2.20580 1.00 0.00 WATR +ATOM 1007 HT HOH 164 -20.366 -2.9189 2.20580 1.00 0.00 WATR +ATOM 1008 OT HOH 165 -17.146 -3.5048 4.66901 1.00 0.00 WATR +ATOM 1009 HT HOH 165 -16.389 -2.9189 4.66901 1.00 0.00 WATR +ATOM 1010 HT HOH 165 -17.903 -2.9189 4.66901 1.00 0.00 WATR +ATOM 1011 OT HOH 166 -19.609 -1.0416 4.66901 1.00 0.00 WATR +ATOM 1012 HT HOH 166 -18.852 -0.4557 4.66901 1.00 0.00 WATR +ATOM 1013 HT HOH 166 -20.366 -0.4557 4.66901 1.00 0.00 WATR +ATOM 1014 OT HOH 167 -19.609 -3.5048 7.13221 1.00 0.00 WATR +ATOM 1015 HT HOH 167 -18.852 -2.9189 7.13221 1.00 0.00 WATR +ATOM 1016 HT HOH 167 -20.366 -2.9189 7.13221 1.00 0.00 WATR +ATOM 1017 OT HOH 168 -17.146 -1.0416 7.13221 1.00 0.00 WATR +ATOM 1018 HT HOH 168 -16.389 -0.4557 7.13221 1.00 0.00 WATR +ATOM 1019 HT HOH 168 -17.903 -0.4557 7.13221 1.00 0.00 WATR +ATOM 1020 OT HOH 169 -17.146 -3.5048 9.59542 1.00 0.00 WATR +ATOM 1021 HT HOH 169 -16.389 -2.9189 9.59542 1.00 0.00 WATR +ATOM 1022 HT HOH 169 -17.903 -2.9189 9.59542 1.00 0.00 WATR +ATOM 1023 OT HOH 170 -19.609 -1.0416 9.59542 1.00 0.00 WATR +ATOM 1024 HT HOH 170 -18.852 -0.4557 9.59542 1.00 0.00 WATR +ATOM 1025 HT HOH 170 -20.366 -0.4557 9.59542 1.00 0.00 WATR +ATOM 1026 OT HOH 171 -19.609 1.42160 -12.573 1.00 0.00 WATR +ATOM 1027 HT HOH 171 -18.852 2.00748 -12.573 1.00 0.00 WATR +ATOM 1028 HT HOH 171 -20.366 2.00748 -12.573 1.00 0.00 WATR +ATOM 1029 OT HOH 172 -17.146 3.88480 -12.573 1.00 0.00 WATR +ATOM 1030 HT HOH 172 -16.389 4.47069 -12.573 1.00 0.00 WATR +ATOM 1031 HT HOH 172 -17.903 4.47069 -12.573 1.00 0.00 WATR +ATOM 1032 OT HOH 173 -17.146 1.42160 -10.110 1.00 0.00 WATR +ATOM 1033 HT HOH 173 -16.389 2.00748 -10.110 1.00 0.00 WATR +ATOM 1034 HT HOH 173 -17.903 2.00748 -10.110 1.00 0.00 WATR +ATOM 1035 OT HOH 174 -19.609 3.88480 -10.110 1.00 0.00 WATR +ATOM 1036 HT HOH 174 -18.852 4.47069 -10.110 1.00 0.00 WATR +ATOM 1037 HT HOH 174 -20.366 4.47069 -10.110 1.00 0.00 WATR +ATOM 1038 OT HOH 175 -19.609 1.42160 -7.6470 1.00 0.00 WATR +ATOM 1039 HT HOH 175 -18.852 2.00748 -7.6470 1.00 0.00 WATR +ATOM 1040 HT HOH 175 -20.366 2.00748 -7.6470 1.00 0.00 WATR +ATOM 1041 OT HOH 176 -17.146 3.88480 -7.6470 1.00 0.00 WATR +ATOM 1042 HT HOH 176 -16.389 4.47069 -7.6470 1.00 0.00 WATR +ATOM 1043 HT HOH 176 -17.903 4.47069 -7.6470 1.00 0.00 WATR +ATOM 1044 OT HOH 177 -17.146 1.42160 -5.1838 1.00 0.00 WATR +ATOM 1045 HT HOH 177 -16.389 2.00748 -5.1838 1.00 0.00 WATR +ATOM 1046 HT HOH 177 -17.903 2.00748 -5.1838 1.00 0.00 WATR +ATOM 1047 OT HOH 178 -19.609 3.88480 -5.1838 1.00 0.00 WATR +ATOM 1048 HT HOH 178 -18.852 4.47069 -5.1838 1.00 0.00 WATR +ATOM 1049 HT HOH 178 -20.366 4.47069 -5.1838 1.00 0.00 WATR +ATOM 1050 OT HOH 179 -19.609 1.42160 -2.7206 1.00 0.00 WATR +ATOM 1051 HT HOH 179 -18.852 2.00748 -2.7206 1.00 0.00 WATR +ATOM 1052 HT HOH 179 -20.366 2.00748 -2.7206 1.00 0.00 WATR +ATOM 1053 OT HOH 180 -17.146 3.88480 -2.7206 1.00 0.00 WATR +ATOM 1054 HT HOH 180 -16.389 4.47069 -2.7206 1.00 0.00 WATR +ATOM 1055 HT HOH 180 -17.903 4.47069 -2.7206 1.00 0.00 WATR +ATOM 1056 OT HOH 181 -19.609 3.88480 -0.2573 1.00 0.00 WATR +ATOM 1057 HT HOH 181 -18.852 4.47069 -0.2573 1.00 0.00 WATR +ATOM 1058 HT HOH 181 -20.366 4.47069 -0.2573 1.00 0.00 WATR +ATOM 1059 OT HOH 182 -17.146 3.88480 2.20580 1.00 0.00 WATR +ATOM 1060 HT HOH 182 -16.389 4.47069 2.20580 1.00 0.00 WATR +ATOM 1061 HT HOH 182 -17.903 4.47069 2.20580 1.00 0.00 WATR +ATOM 1062 OT HOH 183 -17.146 1.42160 4.66901 1.00 0.00 WATR +ATOM 1063 HT HOH 183 -16.389 2.00748 4.66901 1.00 0.00 WATR +ATOM 1064 HT HOH 183 -17.903 2.00748 4.66901 1.00 0.00 WATR +ATOM 1065 OT HOH 184 -19.609 3.88480 4.66901 1.00 0.00 WATR +ATOM 1066 HT HOH 184 -18.852 4.47069 4.66901 1.00 0.00 WATR +ATOM 1067 HT HOH 184 -20.366 4.47069 4.66901 1.00 0.00 WATR +ATOM 1068 OT HOH 185 -19.609 1.42160 7.13221 1.00 0.00 WATR +ATOM 1069 HT HOH 185 -18.852 2.00748 7.13221 1.00 0.00 WATR +ATOM 1070 HT HOH 185 -20.366 2.00748 7.13221 1.00 0.00 WATR +ATOM 1071 OT HOH 186 -17.146 3.88480 7.13221 1.00 0.00 WATR +ATOM 1072 HT HOH 186 -16.389 4.47069 7.13221 1.00 0.00 WATR +ATOM 1073 HT HOH 186 -17.903 4.47069 7.13221 1.00 0.00 WATR +ATOM 1074 OT HOH 187 -17.146 1.42160 9.59542 1.00 0.00 WATR +ATOM 1075 HT HOH 187 -16.389 2.00748 9.59542 1.00 0.00 WATR +ATOM 1076 HT HOH 187 -17.903 2.00748 9.59542 1.00 0.00 WATR +ATOM 1077 OT HOH 188 -19.609 3.88480 9.59542 1.00 0.00 WATR +ATOM 1078 HT HOH 188 -18.852 4.47069 9.59542 1.00 0.00 WATR +ATOM 1079 HT HOH 188 -20.366 4.47069 9.59542 1.00 0.00 WATR +ATOM 1080 OT HOH 189 -19.609 6.34801 -12.573 1.00 0.00 WATR +ATOM 1081 HT HOH 189 -18.852 6.93389 -12.573 1.00 0.00 WATR +ATOM 1082 HT HOH 189 -20.366 6.93389 -12.573 1.00 0.00 WATR +ATOM 1083 OT HOH 190 -17.146 8.81121 -12.573 1.00 0.00 WATR +ATOM 1084 HT HOH 190 -16.389 9.39710 -12.573 1.00 0.00 WATR +ATOM 1085 HT HOH 190 -17.903 9.39710 -12.573 1.00 0.00 WATR +ATOM 1086 OT HOH 191 -17.146 6.34801 -10.110 1.00 0.00 WATR +ATOM 1087 HT HOH 191 -16.389 6.93389 -10.110 1.00 0.00 WATR +ATOM 1088 HT HOH 191 -17.903 6.93389 -10.110 1.00 0.00 WATR +ATOM 1089 OT HOH 192 -19.609 8.81121 -10.110 1.00 0.00 WATR +ATOM 1090 HT HOH 192 -18.852 9.39710 -10.110 1.00 0.00 WATR +ATOM 1091 HT HOH 192 -20.366 9.39710 -10.110 1.00 0.00 WATR +ATOM 1092 OT HOH 193 -19.609 6.34801 -7.6470 1.00 0.00 WATR +ATOM 1093 HT HOH 193 -18.852 6.93389 -7.6470 1.00 0.00 WATR +ATOM 1094 HT HOH 193 -20.366 6.93389 -7.6470 1.00 0.00 WATR +ATOM 1095 OT HOH 194 -17.146 8.81121 -7.6470 1.00 0.00 WATR +ATOM 1096 HT HOH 194 -16.389 9.39710 -7.6470 1.00 0.00 WATR +ATOM 1097 HT HOH 194 -17.903 9.39710 -7.6470 1.00 0.00 WATR +ATOM 1098 OT HOH 195 -17.146 6.34801 -5.1838 1.00 0.00 WATR +ATOM 1099 HT HOH 195 -16.389 6.93389 -5.1838 1.00 0.00 WATR +ATOM 1100 HT HOH 195 -17.903 6.93389 -5.1838 1.00 0.00 WATR +ATOM 1101 OT HOH 196 -19.609 8.81121 -5.1838 1.00 0.00 WATR +ATOM 1102 HT HOH 196 -18.852 9.39710 -5.1838 1.00 0.00 WATR +ATOM 1103 HT HOH 196 -20.366 9.39710 -5.1838 1.00 0.00 WATR +ATOM 1104 OT HOH 197 -19.609 6.34801 -2.7206 1.00 0.00 WATR +ATOM 1105 HT HOH 197 -18.852 6.93389 -2.7206 1.00 0.00 WATR +ATOM 1106 HT HOH 197 -20.366 6.93389 -2.7206 1.00 0.00 WATR +ATOM 1107 OT HOH 198 -19.609 8.81121 -0.2573 1.00 0.00 WATR +ATOM 1108 HT HOH 198 -18.852 9.39710 -0.2573 1.00 0.00 WATR +ATOM 1109 HT HOH 198 -20.366 9.39710 -0.2573 1.00 0.00 WATR +ATOM 1110 OT HOH 199 -19.609 6.34801 2.20580 1.00 0.00 WATR +ATOM 1111 HT HOH 199 -18.852 6.93389 2.20580 1.00 0.00 WATR +ATOM 1112 HT HOH 199 -20.366 6.93389 2.20580 1.00 0.00 WATR +ATOM 1113 OT HOH 200 -17.146 8.81121 2.20580 1.00 0.00 WATR +ATOM 1114 HT HOH 200 -16.389 9.39710 2.20580 1.00 0.00 WATR +ATOM 1115 HT HOH 200 -17.903 9.39710 2.20580 1.00 0.00 WATR +ATOM 1116 OT HOH 201 -17.146 6.34801 4.66901 1.00 0.00 WATR +ATOM 1117 HT HOH 201 -16.389 6.93389 4.66901 1.00 0.00 WATR +ATOM 1118 HT HOH 201 -17.903 6.93389 4.66901 1.00 0.00 WATR +ATOM 1119 OT HOH 202 -19.609 8.81121 4.66901 1.00 0.00 WATR +ATOM 1120 HT HOH 202 -18.852 9.39710 4.66901 1.00 0.00 WATR +ATOM 1121 HT HOH 202 -20.366 9.39710 4.66901 1.00 0.00 WATR +ATOM 1122 OT HOH 203 -19.609 6.34801 7.13221 1.00 0.00 WATR +ATOM 1123 HT HOH 203 -18.852 6.93389 7.13221 1.00 0.00 WATR +ATOM 1124 HT HOH 203 -20.366 6.93389 7.13221 1.00 0.00 WATR +ATOM 1125 OT HOH 204 -17.146 8.81121 7.13221 1.00 0.00 WATR +ATOM 1126 HT HOH 204 -16.389 9.39710 7.13221 1.00 0.00 WATR +ATOM 1127 HT HOH 204 -17.903 9.39710 7.13221 1.00 0.00 WATR +ATOM 1128 OT HOH 205 -17.146 6.34801 9.59542 1.00 0.00 WATR +ATOM 1129 HT HOH 205 -16.389 6.93389 9.59542 1.00 0.00 WATR +ATOM 1130 HT HOH 205 -17.903 6.93389 9.59542 1.00 0.00 WATR +ATOM 1131 OT HOH 206 -19.609 8.81121 9.59542 1.00 0.00 WATR +ATOM 1132 HT HOH 206 -18.852 9.39710 9.59542 1.00 0.00 WATR +ATOM 1133 HT HOH 206 -20.366 9.39710 9.59542 1.00 0.00 WATR +ATOM 1134 OT HOH 207 -19.609 11.2744 -12.573 1.00 0.00 WATR +ATOM 1135 HT HOH 207 -18.852 11.8603 -12.573 1.00 0.00 WATR +ATOM 1136 HT HOH 207 -20.366 11.8603 -12.573 1.00 0.00 WATR +ATOM 1137 OT HOH 208 -17.146 13.7376 -12.573 1.00 0.00 WATR +ATOM 1138 HT HOH 208 -16.389 14.3235 -12.573 1.00 0.00 WATR +ATOM 1139 HT HOH 208 -17.903 14.3235 -12.573 1.00 0.00 WATR +ATOM 1140 OT HOH 209 -17.146 11.2744 -10.110 1.00 0.00 WATR +ATOM 1141 HT HOH 209 -16.389 11.8603 -10.110 1.00 0.00 WATR +ATOM 1142 HT HOH 209 -17.903 11.8603 -10.110 1.00 0.00 WATR +ATOM 1143 OT HOH 210 -19.609 13.7376 -10.110 1.00 0.00 WATR +ATOM 1144 HT HOH 210 -18.852 14.3235 -10.110 1.00 0.00 WATR +ATOM 1145 HT HOH 210 -20.366 14.3235 -10.110 1.00 0.00 WATR +ATOM 1146 OT HOH 211 -19.609 11.2744 -7.6470 1.00 0.00 WATR +ATOM 1147 HT HOH 211 -18.852 11.8603 -7.6470 1.00 0.00 WATR +ATOM 1148 HT HOH 211 -20.366 11.8603 -7.6470 1.00 0.00 WATR +ATOM 1149 OT HOH 212 -17.146 13.7376 -7.6470 1.00 0.00 WATR +ATOM 1150 HT HOH 212 -16.389 14.3235 -7.6470 1.00 0.00 WATR +ATOM 1151 HT HOH 212 -17.903 14.3235 -7.6470 1.00 0.00 WATR +ATOM 1152 OT HOH 213 -17.146 11.2744 -5.1838 1.00 0.00 WATR +ATOM 1153 HT HOH 213 -16.389 11.8603 -5.1838 1.00 0.00 WATR +ATOM 1154 HT HOH 213 -17.903 11.8603 -5.1838 1.00 0.00 WATR +ATOM 1155 OT HOH 214 -19.609 13.7376 -5.1838 1.00 0.00 WATR +ATOM 1156 HT HOH 214 -18.852 14.3235 -5.1838 1.00 0.00 WATR +ATOM 1157 HT HOH 214 -20.366 14.3235 -5.1838 1.00 0.00 WATR +ATOM 1158 OT HOH 215 -19.609 11.2744 -2.7206 1.00 0.00 WATR +ATOM 1159 HT HOH 215 -18.852 11.8603 -2.7206 1.00 0.00 WATR +ATOM 1160 HT HOH 215 -20.366 11.8603 -2.7206 1.00 0.00 WATR +ATOM 1161 OT HOH 216 -17.146 13.7376 -2.7206 1.00 0.00 WATR +ATOM 1162 HT HOH 216 -16.389 14.3235 -2.7206 1.00 0.00 WATR +ATOM 1163 HT HOH 216 -17.903 14.3235 -2.7206 1.00 0.00 WATR +ATOM 1164 OT HOH 217 -17.146 11.2744 -0.2573 1.00 0.00 WATR +ATOM 1165 HT HOH 217 -16.389 11.8603 -0.2573 1.00 0.00 WATR +ATOM 1166 HT HOH 217 -17.903 11.8603 -0.2573 1.00 0.00 WATR +ATOM 1167 OT HOH 218 -19.609 13.7376 -0.2573 1.00 0.00 WATR +ATOM 1168 HT HOH 218 -18.852 14.3235 -0.2573 1.00 0.00 WATR +ATOM 1169 HT HOH 218 -20.366 14.3235 -0.2573 1.00 0.00 WATR +ATOM 1170 OT HOH 219 -19.609 11.2744 2.20580 1.00 0.00 WATR +ATOM 1171 HT HOH 219 -18.852 11.8603 2.20580 1.00 0.00 WATR +ATOM 1172 HT HOH 219 -20.366 11.8603 2.20580 1.00 0.00 WATR +ATOM 1173 OT HOH 220 -17.146 13.7376 2.20580 1.00 0.00 WATR +ATOM 1174 HT HOH 220 -16.389 14.3235 2.20580 1.00 0.00 WATR +ATOM 1175 HT HOH 220 -17.903 14.3235 2.20580 1.00 0.00 WATR +ATOM 1176 OT HOH 221 -17.146 11.2744 4.66901 1.00 0.00 WATR +ATOM 1177 HT HOH 221 -16.389 11.8603 4.66901 1.00 0.00 WATR +ATOM 1178 HT HOH 221 -17.903 11.8603 4.66901 1.00 0.00 WATR +ATOM 1179 OT HOH 222 -19.609 13.7376 4.66901 1.00 0.00 WATR +ATOM 1180 HT HOH 222 -18.852 14.3235 4.66901 1.00 0.00 WATR +ATOM 1181 HT HOH 222 -20.366 14.3235 4.66901 1.00 0.00 WATR +ATOM 1182 OT HOH 223 -19.609 11.2744 7.13221 1.00 0.00 WATR +ATOM 1183 HT HOH 223 -18.852 11.8603 7.13221 1.00 0.00 WATR +ATOM 1184 HT HOH 223 -20.366 11.8603 7.13221 1.00 0.00 WATR +ATOM 1185 OT HOH 224 -17.146 13.7376 7.13221 1.00 0.00 WATR +ATOM 1186 HT HOH 224 -16.389 14.3235 7.13221 1.00 0.00 WATR +ATOM 1187 HT HOH 224 -17.903 14.3235 7.13221 1.00 0.00 WATR +ATOM 1188 OT HOH 225 -17.146 11.2744 9.59542 1.00 0.00 WATR +ATOM 1189 HT HOH 225 -16.389 11.8603 9.59542 1.00 0.00 WATR +ATOM 1190 HT HOH 225 -17.903 11.8603 9.59542 1.00 0.00 WATR +ATOM 1191 OT HOH 226 -19.609 13.7376 9.59542 1.00 0.00 WATR +ATOM 1192 HT HOH 226 -18.852 14.3235 9.59542 1.00 0.00 WATR +ATOM 1193 HT HOH 226 -20.366 14.3235 9.59542 1.00 0.00 WATR +ATOM 1194 OT HOH 227 -14.683 -13.357 -12.573 1.00 0.00 WATR +ATOM 1195 HT HOH 227 -13.926 -12.771 -12.573 1.00 0.00 WATR +ATOM 1196 HT HOH 227 -15.440 -12.771 -12.573 1.00 0.00 WATR +ATOM 1197 OT HOH 228 -12.220 -10.894 -12.573 1.00 0.00 WATR +ATOM 1198 HT HOH 228 -11.463 -10.308 -12.573 1.00 0.00 WATR +ATOM 1199 HT HOH 228 -12.977 -10.308 -12.573 1.00 0.00 WATR +ATOM 1200 OT HOH 229 -12.220 -13.357 -10.110 1.00 0.00 WATR +ATOM 1201 HT HOH 229 -11.463 -12.771 -10.110 1.00 0.00 WATR +ATOM 1202 HT HOH 229 -12.977 -12.771 -10.110 1.00 0.00 WATR +ATOM 1203 OT HOH 230 -14.683 -10.894 -10.110 1.00 0.00 WATR +ATOM 1204 HT HOH 230 -13.926 -10.308 -10.110 1.00 0.00 WATR +ATOM 1205 HT HOH 230 -15.440 -10.308 -10.110 1.00 0.00 WATR +ATOM 1206 OT HOH 231 -14.683 -13.357 -7.6470 1.00 0.00 WATR +ATOM 1207 HT HOH 231 -13.926 -12.771 -7.6470 1.00 0.00 WATR +ATOM 1208 HT HOH 231 -15.440 -12.771 -7.6470 1.00 0.00 WATR +ATOM 1209 OT HOH 232 -12.220 -10.894 -7.6470 1.00 0.00 WATR +ATOM 1210 HT HOH 232 -11.463 -10.308 -7.6470 1.00 0.00 WATR +ATOM 1211 HT HOH 232 -12.977 -10.308 -7.6470 1.00 0.00 WATR +ATOM 1212 OT HOH 233 -12.220 -13.357 -5.1838 1.00 0.00 WATR +ATOM 1213 HT HOH 233 -11.463 -12.771 -5.1838 1.00 0.00 WATR +ATOM 1214 HT HOH 233 -12.977 -12.771 -5.1838 1.00 0.00 WATR +ATOM 1215 OT HOH 234 -14.683 -10.894 -5.1838 1.00 0.00 WATR +ATOM 1216 HT HOH 234 -13.926 -10.308 -5.1838 1.00 0.00 WATR +ATOM 1217 HT HOH 234 -15.440 -10.308 -5.1838 1.00 0.00 WATR +ATOM 1218 OT HOH 235 -14.683 -13.357 -2.7206 1.00 0.00 WATR +ATOM 1219 HT HOH 235 -13.926 -12.771 -2.7206 1.00 0.00 WATR +ATOM 1220 HT HOH 235 -15.440 -12.771 -2.7206 1.00 0.00 WATR +ATOM 1221 OT HOH 236 -14.683 -10.894 -0.2573 1.00 0.00 WATR +ATOM 1222 HT HOH 236 -13.926 -10.308 -0.2573 1.00 0.00 WATR +ATOM 1223 HT HOH 236 -15.440 -10.308 -0.2573 1.00 0.00 WATR +ATOM 1224 OT HOH 237 -14.683 -13.357 2.20580 1.00 0.00 WATR +ATOM 1225 HT HOH 237 -13.926 -12.771 2.20580 1.00 0.00 WATR +ATOM 1226 HT HOH 237 -15.440 -12.771 2.20580 1.00 0.00 WATR +ATOM 1227 OT HOH 238 -12.220 -13.357 4.66901 1.00 0.00 WATR +ATOM 1228 HT HOH 238 -11.463 -12.771 4.66901 1.00 0.00 WATR +ATOM 1229 HT HOH 238 -12.977 -12.771 4.66901 1.00 0.00 WATR +ATOM 1230 OT HOH 239 -14.683 -10.894 4.66901 1.00 0.00 WATR +ATOM 1231 HT HOH 239 -13.926 -10.308 4.66901 1.00 0.00 WATR +ATOM 1232 HT HOH 239 -15.440 -10.308 4.66901 1.00 0.00 WATR +ATOM 1233 OT HOH 240 -14.683 -13.357 7.13221 1.00 0.00 WATR +ATOM 1234 HT HOH 240 -13.926 -12.771 7.13221 1.00 0.00 WATR +ATOM 1235 HT HOH 240 -15.440 -12.771 7.13221 1.00 0.00 WATR +ATOM 1236 OT HOH 241 -12.220 -10.894 7.13221 1.00 0.00 WATR +ATOM 1237 HT HOH 241 -11.463 -10.308 7.13221 1.00 0.00 WATR +ATOM 1238 HT HOH 241 -12.977 -10.308 7.13221 1.00 0.00 WATR +ATOM 1239 OT HOH 242 -12.220 -13.357 9.59542 1.00 0.00 WATR +ATOM 1240 HT HOH 242 -11.463 -12.771 9.59542 1.00 0.00 WATR +ATOM 1241 HT HOH 242 -12.977 -12.771 9.59542 1.00 0.00 WATR +ATOM 1242 OT HOH 243 -14.683 -10.894 9.59542 1.00 0.00 WATR +ATOM 1243 HT HOH 243 -13.926 -10.308 9.59542 1.00 0.00 WATR +ATOM 1244 HT HOH 243 -15.440 -10.308 9.59542 1.00 0.00 WATR +ATOM 1245 OT HOH 244 -14.683 -8.4312 -12.573 1.00 0.00 WATR +ATOM 1246 HT HOH 244 -13.926 -7.8453 -12.573 1.00 0.00 WATR +ATOM 1247 HT HOH 244 -15.440 -7.8453 -12.573 1.00 0.00 WATR +ATOM 1248 OT HOH 245 -12.220 -5.9680 -12.573 1.00 0.00 WATR +ATOM 1249 HT HOH 245 -11.463 -5.3821 -12.573 1.00 0.00 WATR +ATOM 1250 HT HOH 245 -12.977 -5.3821 -12.573 1.00 0.00 WATR +ATOM 1251 OT HOH 246 -12.220 -8.4312 -10.110 1.00 0.00 WATR +ATOM 1252 HT HOH 246 -11.463 -7.8453 -10.110 1.00 0.00 WATR +ATOM 1253 HT HOH 246 -12.977 -7.8453 -10.110 1.00 0.00 WATR +ATOM 1254 OT HOH 247 -14.683 -5.9680 -10.110 1.00 0.00 WATR +ATOM 1255 HT HOH 247 -13.926 -5.3821 -10.110 1.00 0.00 WATR +ATOM 1256 HT HOH 247 -15.440 -5.3821 -10.110 1.00 0.00 WATR +ATOM 1257 OT HOH 248 -14.683 -8.4312 -7.6470 1.00 0.00 WATR +ATOM 1258 HT HOH 248 -13.926 -7.8453 -7.6470 1.00 0.00 WATR +ATOM 1259 HT HOH 248 -15.440 -7.8453 -7.6470 1.00 0.00 WATR +ATOM 1260 OT HOH 249 -14.683 -8.4312 -2.7206 1.00 0.00 WATR +ATOM 1261 HT HOH 249 -13.926 -7.8453 -2.7206 1.00 0.00 WATR +ATOM 1262 HT HOH 249 -15.440 -7.8453 -2.7206 1.00 0.00 WATR +ATOM 1263 OT HOH 250 -14.683 -8.4312 7.13221 1.00 0.00 WATR +ATOM 1264 HT HOH 250 -13.926 -7.8453 7.13221 1.00 0.00 WATR +ATOM 1265 HT HOH 250 -15.440 -7.8453 7.13221 1.00 0.00 WATR +ATOM 1266 OT HOH 251 -12.220 -5.9680 7.13221 1.00 0.00 WATR +ATOM 1267 HT HOH 251 -11.463 -5.3821 7.13221 1.00 0.00 WATR +ATOM 1268 HT HOH 251 -12.977 -5.3821 7.13221 1.00 0.00 WATR +ATOM 1269 OT HOH 252 -12.220 -8.4312 9.59542 1.00 0.00 WATR +ATOM 1270 HT HOH 252 -11.463 -7.8453 9.59542 1.00 0.00 WATR +ATOM 1271 HT HOH 252 -12.977 -7.8453 9.59542 1.00 0.00 WATR +ATOM 1272 OT HOH 253 -14.683 -5.9680 9.59542 1.00 0.00 WATR +ATOM 1273 HT HOH 253 -13.926 -5.3821 9.59542 1.00 0.00 WATR +ATOM 1274 HT HOH 253 -15.440 -5.3821 9.59542 1.00 0.00 WATR +ATOM 1275 OT HOH 254 -14.683 -3.5048 -12.573 1.00 0.00 WATR +ATOM 1276 HT HOH 254 -13.926 -2.9189 -12.573 1.00 0.00 WATR +ATOM 1277 HT HOH 254 -15.440 -2.9189 -12.573 1.00 0.00 WATR +ATOM 1278 OT HOH 255 -12.220 -1.0416 -12.573 1.00 0.00 WATR +ATOM 1279 HT HOH 255 -11.463 -0.4557 -12.573 1.00 0.00 WATR +ATOM 1280 HT HOH 255 -12.977 -0.4557 -12.573 1.00 0.00 WATR +ATOM 1281 OT HOH 256 -12.220 -3.5048 -10.110 1.00 0.00 WATR +ATOM 1282 HT HOH 256 -11.463 -2.9189 -10.110 1.00 0.00 WATR +ATOM 1283 HT HOH 256 -12.977 -2.9189 -10.110 1.00 0.00 WATR +ATOM 1284 OT HOH 257 -14.683 -1.0416 -10.110 1.00 0.00 WATR +ATOM 1285 HT HOH 257 -13.926 -0.4557 -10.110 1.00 0.00 WATR +ATOM 1286 HT HOH 257 -15.440 -0.4557 -10.110 1.00 0.00 WATR +ATOM 1287 OT HOH 258 -14.683 -3.5048 -7.6470 1.00 0.00 WATR +ATOM 1288 HT HOH 258 -13.926 -2.9189 -7.6470 1.00 0.00 WATR +ATOM 1289 HT HOH 258 -15.440 -2.9189 -7.6470 1.00 0.00 WATR +ATOM 1290 OT HOH 259 -12.220 -1.0416 -7.6470 1.00 0.00 WATR +ATOM 1291 HT HOH 259 -11.463 -0.4557 -7.6470 1.00 0.00 WATR +ATOM 1292 HT HOH 259 -12.977 -0.4557 -7.6470 1.00 0.00 WATR +ATOM 1293 OT HOH 260 -14.683 -1.0416 -5.1838 1.00 0.00 WATR +ATOM 1294 HT HOH 260 -13.926 -0.4557 -5.1838 1.00 0.00 WATR +ATOM 1295 HT HOH 260 -15.440 -0.4557 -5.1838 1.00 0.00 WATR +ATOM 1296 OT HOH 261 -14.683 -3.5048 -2.7206 1.00 0.00 WATR +ATOM 1297 HT HOH 261 -13.926 -2.9189 -2.7206 1.00 0.00 WATR +ATOM 1298 HT HOH 261 -15.440 -2.9189 -2.7206 1.00 0.00 WATR +ATOM 1299 OT HOH 262 -14.683 -3.5048 7.13221 1.00 0.00 WATR +ATOM 1300 HT HOH 262 -13.926 -2.9189 7.13221 1.00 0.00 WATR +ATOM 1301 HT HOH 262 -15.440 -2.9189 7.13221 1.00 0.00 WATR +ATOM 1302 OT HOH 263 -12.220 -3.5048 9.59542 1.00 0.00 WATR +ATOM 1303 HT HOH 263 -11.463 -2.9189 9.59542 1.00 0.00 WATR +ATOM 1304 HT HOH 263 -12.977 -2.9189 9.59542 1.00 0.00 WATR +ATOM 1305 OT HOH 264 -14.683 -1.0416 9.59542 1.00 0.00 WATR +ATOM 1306 HT HOH 264 -13.926 -0.4557 9.59542 1.00 0.00 WATR +ATOM 1307 HT HOH 264 -15.440 -0.4557 9.59542 1.00 0.00 WATR +ATOM 1308 OT HOH 265 -14.683 1.42160 -12.573 1.00 0.00 WATR +ATOM 1309 HT HOH 265 -13.926 2.00748 -12.573 1.00 0.00 WATR +ATOM 1310 HT HOH 265 -15.440 2.00748 -12.573 1.00 0.00 WATR +ATOM 1311 OT HOH 266 -12.220 3.88480 -12.573 1.00 0.00 WATR +ATOM 1312 HT HOH 266 -11.463 4.47069 -12.573 1.00 0.00 WATR +ATOM 1313 HT HOH 266 -12.977 4.47069 -12.573 1.00 0.00 WATR +ATOM 1314 OT HOH 267 -12.220 1.42160 -10.110 1.00 0.00 WATR +ATOM 1315 HT HOH 267 -11.463 2.00748 -10.110 1.00 0.00 WATR +ATOM 1316 HT HOH 267 -12.977 2.00748 -10.110 1.00 0.00 WATR +ATOM 1317 OT HOH 268 -14.683 3.88480 -10.110 1.00 0.00 WATR +ATOM 1318 HT HOH 268 -13.926 4.47069 -10.110 1.00 0.00 WATR +ATOM 1319 HT HOH 268 -15.440 4.47069 -10.110 1.00 0.00 WATR +ATOM 1320 OT HOH 269 -14.683 1.42160 -7.6470 1.00 0.00 WATR +ATOM 1321 HT HOH 269 -13.926 2.00748 -7.6470 1.00 0.00 WATR +ATOM 1322 HT HOH 269 -15.440 2.00748 -7.6470 1.00 0.00 WATR +ATOM 1323 OT HOH 270 -14.683 1.42160 7.13221 1.00 0.00 WATR +ATOM 1324 HT HOH 270 -13.926 2.00748 7.13221 1.00 0.00 WATR +ATOM 1325 HT HOH 270 -15.440 2.00748 7.13221 1.00 0.00 WATR +ATOM 1326 OT HOH 271 -14.683 6.34801 -12.573 1.00 0.00 WATR +ATOM 1327 HT HOH 271 -13.926 6.93389 -12.573 1.00 0.00 WATR +ATOM 1328 HT HOH 271 -15.440 6.93389 -12.573 1.00 0.00 WATR +ATOM 1329 OT HOH 272 -12.220 8.81121 -12.573 1.00 0.00 WATR +ATOM 1330 HT HOH 272 -11.463 9.39710 -12.573 1.00 0.00 WATR +ATOM 1331 HT HOH 272 -12.977 9.39710 -12.573 1.00 0.00 WATR +ATOM 1332 OT HOH 273 -12.220 6.34801 -10.110 1.00 0.00 WATR +ATOM 1333 HT HOH 273 -11.463 6.93389 -10.110 1.00 0.00 WATR +ATOM 1334 HT HOH 273 -12.977 6.93389 -10.110 1.00 0.00 WATR +ATOM 1335 OT HOH 274 -14.683 8.81121 -10.110 1.00 0.00 WATR +ATOM 1336 HT HOH 274 -13.926 9.39710 -10.110 1.00 0.00 WATR +ATOM 1337 HT HOH 274 -15.440 9.39710 -10.110 1.00 0.00 WATR +ATOM 1338 OT HOH 275 -14.683 6.34801 -7.6470 1.00 0.00 WATR +ATOM 1339 HT HOH 275 -13.926 6.93389 -7.6470 1.00 0.00 WATR +ATOM 1340 HT HOH 275 -15.440 6.93389 -7.6470 1.00 0.00 WATR +ATOM 1341 OT HOH 276 -12.220 8.81121 -7.6470 1.00 0.00 WATR +ATOM 1342 HT HOH 276 -11.463 9.39710 -7.6470 1.00 0.00 WATR +ATOM 1343 HT HOH 276 -12.977 9.39710 -7.6470 1.00 0.00 WATR +ATOM 1344 OT HOH 277 -12.220 6.34801 4.66901 1.00 0.00 WATR +ATOM 1345 HT HOH 277 -11.463 6.93389 4.66901 1.00 0.00 WATR +ATOM 1346 HT HOH 277 -12.977 6.93389 4.66901 1.00 0.00 WATR +ATOM 1347 OT HOH 278 -14.683 8.81121 4.66901 1.00 0.00 WATR +ATOM 1348 HT HOH 278 -13.926 9.39710 4.66901 1.00 0.00 WATR +ATOM 1349 HT HOH 278 -15.440 9.39710 4.66901 1.00 0.00 WATR +ATOM 1350 OT HOH 279 -14.683 6.34801 7.13221 1.00 0.00 WATR +ATOM 1351 HT HOH 279 -13.926 6.93389 7.13221 1.00 0.00 WATR +ATOM 1352 HT HOH 279 -15.440 6.93389 7.13221 1.00 0.00 WATR +ATOM 1353 OT HOH 280 -12.220 8.81121 7.13221 1.00 0.00 WATR +ATOM 1354 HT HOH 280 -11.463 9.39710 7.13221 1.00 0.00 WATR +ATOM 1355 HT HOH 280 -12.977 9.39710 7.13221 1.00 0.00 WATR +ATOM 1356 OT HOH 281 -14.683 8.81121 9.59542 1.00 0.00 WATR +ATOM 1357 HT HOH 281 -13.926 9.39710 9.59542 1.00 0.00 WATR +ATOM 1358 HT HOH 281 -15.440 9.39710 9.59542 1.00 0.00 WATR +ATOM 1359 OT HOH 282 -14.683 11.2744 -12.573 1.00 0.00 WATR +ATOM 1360 HT HOH 282 -13.926 11.8603 -12.573 1.00 0.00 WATR +ATOM 1361 HT HOH 282 -15.440 11.8603 -12.573 1.00 0.00 WATR +ATOM 1362 OT HOH 283 -12.220 13.7376 -12.573 1.00 0.00 WATR +ATOM 1363 HT HOH 283 -11.463 14.3235 -12.573 1.00 0.00 WATR +ATOM 1364 HT HOH 283 -12.977 14.3235 -12.573 1.00 0.00 WATR +ATOM 1365 OT HOH 284 -12.220 11.2744 -10.110 1.00 0.00 WATR +ATOM 1366 HT HOH 284 -11.463 11.8603 -10.110 1.00 0.00 WATR +ATOM 1367 HT HOH 284 -12.977 11.8603 -10.110 1.00 0.00 WATR +ATOM 1368 OT HOH 285 -14.683 13.7376 -10.110 1.00 0.00 WATR +ATOM 1369 HT HOH 285 -13.926 14.3235 -10.110 1.00 0.00 WATR +ATOM 1370 HT HOH 285 -15.440 14.3235 -10.110 1.00 0.00 WATR +ATOM 1371 OT HOH 286 -14.683 11.2744 -7.6470 1.00 0.00 WATR +ATOM 1372 HT HOH 286 -13.926 11.8603 -7.6470 1.00 0.00 WATR +ATOM 1373 HT HOH 286 -15.440 11.8603 -7.6470 1.00 0.00 WATR +ATOM 1374 OT HOH 287 -12.220 13.7376 -7.6470 1.00 0.00 WATR +ATOM 1375 HT HOH 287 -11.463 14.3235 -7.6470 1.00 0.00 WATR +ATOM 1376 HT HOH 287 -12.977 14.3235 -7.6470 1.00 0.00 WATR +ATOM 1377 OT HOH 288 -12.220 11.2744 -5.1838 1.00 0.00 WATR +ATOM 1378 HT HOH 288 -11.463 11.8603 -5.1838 1.00 0.00 WATR +ATOM 1379 HT HOH 288 -12.977 11.8603 -5.1838 1.00 0.00 WATR +ATOM 1380 OT HOH 289 -14.683 13.7376 -5.1838 1.00 0.00 WATR +ATOM 1381 HT HOH 289 -13.926 14.3235 -5.1838 1.00 0.00 WATR +ATOM 1382 HT HOH 289 -15.440 14.3235 -5.1838 1.00 0.00 WATR +ATOM 1383 OT HOH 290 -14.683 11.2744 -2.7206 1.00 0.00 WATR +ATOM 1384 HT HOH 290 -13.926 11.8603 -2.7206 1.00 0.00 WATR +ATOM 1385 HT HOH 290 -15.440 11.8603 -2.7206 1.00 0.00 WATR +ATOM 1386 OT HOH 291 -12.220 13.7376 -2.7206 1.00 0.00 WATR +ATOM 1387 HT HOH 291 -11.463 14.3235 -2.7206 1.00 0.00 WATR +ATOM 1388 HT HOH 291 -12.977 14.3235 -2.7206 1.00 0.00 WATR +ATOM 1389 OT HOH 292 -12.220 11.2744 -0.2573 1.00 0.00 WATR +ATOM 1390 HT HOH 292 -11.463 11.8603 -0.2573 1.00 0.00 WATR +ATOM 1391 HT HOH 292 -12.977 11.8603 -0.2573 1.00 0.00 WATR +ATOM 1392 OT HOH 293 -14.683 13.7376 -0.2573 1.00 0.00 WATR +ATOM 1393 HT HOH 293 -13.926 14.3235 -0.2573 1.00 0.00 WATR +ATOM 1394 HT HOH 293 -15.440 14.3235 -0.2573 1.00 0.00 WATR +ATOM 1395 OT HOH 294 -14.683 11.2744 2.20580 1.00 0.00 WATR +ATOM 1396 HT HOH 294 -13.926 11.8603 2.20580 1.00 0.00 WATR +ATOM 1397 HT HOH 294 -15.440 11.8603 2.20580 1.00 0.00 WATR +ATOM 1398 OT HOH 295 -12.220 13.7376 2.20580 1.00 0.00 WATR +ATOM 1399 HT HOH 295 -11.463 14.3235 2.20580 1.00 0.00 WATR +ATOM 1400 HT HOH 295 -12.977 14.3235 2.20580 1.00 0.00 WATR +ATOM 1401 OT HOH 296 -12.220 11.2744 4.66901 1.00 0.00 WATR +ATOM 1402 HT HOH 296 -11.463 11.8603 4.66901 1.00 0.00 WATR +ATOM 1403 HT HOH 296 -12.977 11.8603 4.66901 1.00 0.00 WATR +ATOM 1404 OT HOH 297 -14.683 13.7376 4.66901 1.00 0.00 WATR +ATOM 1405 HT HOH 297 -13.926 14.3235 4.66901 1.00 0.00 WATR +ATOM 1406 HT HOH 297 -15.440 14.3235 4.66901 1.00 0.00 WATR +ATOM 1407 OT HOH 298 -14.683 11.2744 7.13221 1.00 0.00 WATR +ATOM 1408 HT HOH 298 -13.926 11.8603 7.13221 1.00 0.00 WATR +ATOM 1409 HT HOH 298 -15.440 11.8603 7.13221 1.00 0.00 WATR +ATOM 1410 OT HOH 299 -12.220 13.7376 7.13221 1.00 0.00 WATR +ATOM 1411 HT HOH 299 -11.463 14.3235 7.13221 1.00 0.00 WATR +ATOM 1412 HT HOH 299 -12.977 14.3235 7.13221 1.00 0.00 WATR +ATOM 1413 OT HOH 300 -12.220 11.2744 9.59542 1.00 0.00 WATR +ATOM 1414 HT HOH 300 -11.463 11.8603 9.59542 1.00 0.00 WATR +ATOM 1415 HT HOH 300 -12.977 11.8603 9.59542 1.00 0.00 WATR +ATOM 1416 OT HOH 301 -14.683 13.7376 9.59542 1.00 0.00 WATR +ATOM 1417 HT HOH 301 -13.926 14.3235 9.59542 1.00 0.00 WATR +ATOM 1418 HT HOH 301 -15.440 14.3235 9.59542 1.00 0.00 WATR +ATOM 1419 OT HOH 302 -9.7569 -13.357 -12.573 1.00 0.00 WATR +ATOM 1420 HT HOH 302 -8.9999 -12.771 -12.573 1.00 0.00 WATR +ATOM 1421 HT HOH 302 -10.513 -12.771 -12.573 1.00 0.00 WATR +ATOM 1422 OT HOH 303 -7.2937 -10.894 -12.573 1.00 0.00 WATR +ATOM 1423 HT HOH 303 -6.5367 -10.308 -12.573 1.00 0.00 WATR +ATOM 1424 HT HOH 303 -8.0506 -10.308 -12.573 1.00 0.00 WATR +ATOM 1425 OT HOH 304 -7.2937 -13.357 -10.110 1.00 0.00 WATR +ATOM 1426 HT HOH 304 -6.5367 -12.771 -10.110 1.00 0.00 WATR +ATOM 1427 HT HOH 304 -8.0506 -12.771 -10.110 1.00 0.00 WATR +ATOM 1428 OT HOH 305 -9.7569 -10.894 -10.110 1.00 0.00 WATR +ATOM 1429 HT HOH 305 -8.9999 -10.308 -10.110 1.00 0.00 WATR +ATOM 1430 HT HOH 305 -10.513 -10.308 -10.110 1.00 0.00 WATR +ATOM 1431 OT HOH 306 -9.7569 -13.357 -7.6470 1.00 0.00 WATR +ATOM 1432 HT HOH 306 -8.9999 -12.771 -7.6470 1.00 0.00 WATR +ATOM 1433 HT HOH 306 -10.513 -12.771 -7.6470 1.00 0.00 WATR +ATOM 1434 SOD ION 307 -7.2937 -13.357 4.66901 1.00 0.00 SALT +ATOM 1435 OT HOH 308 -9.7569 -10.894 4.66901 1.00 0.00 WATR +ATOM 1436 HT HOH 308 -8.9999 -10.308 4.66901 1.00 0.00 WATR +ATOM 1437 HT HOH 308 -10.513 -10.308 4.66901 1.00 0.00 WATR +ATOM 1438 OT HOH 309 -9.7569 -13.357 7.13221 1.00 0.00 WATR +ATOM 1439 HT HOH 309 -8.9999 -12.771 7.13221 1.00 0.00 WATR +ATOM 1440 HT HOH 309 -10.513 -12.771 7.13221 1.00 0.00 WATR +ATOM 1441 OT HOH 310 -7.2937 -10.894 7.13221 1.00 0.00 WATR +ATOM 1442 HT HOH 310 -6.5367 -10.308 7.13221 1.00 0.00 WATR +ATOM 1443 HT HOH 310 -8.0506 -10.308 7.13221 1.00 0.00 WATR +ATOM 1444 OT HOH 311 -7.2937 -13.357 9.59542 1.00 0.00 WATR +ATOM 1445 HT HOH 311 -6.5367 -12.771 9.59542 1.00 0.00 WATR +ATOM 1446 HT HOH 311 -8.0506 -12.771 9.59542 1.00 0.00 WATR +ATOM 1447 OT HOH 312 -9.7569 -10.894 9.59542 1.00 0.00 WATR +ATOM 1448 HT HOH 312 -8.9999 -10.308 9.59542 1.00 0.00 WATR +ATOM 1449 HT HOH 312 -10.513 -10.308 9.59542 1.00 0.00 WATR +ATOM 1450 OT HOH 313 -9.7569 -8.4312 -12.573 1.00 0.00 WATR +ATOM 1451 HT HOH 313 -8.9999 -7.8453 -12.573 1.00 0.00 WATR +ATOM 1452 HT HOH 313 -10.513 -7.8453 -12.573 1.00 0.00 WATR +ATOM 1453 OT HOH 314 -7.2937 -5.9680 -12.573 1.00 0.00 WATR +ATOM 1454 HT HOH 314 -6.5367 -5.3821 -12.573 1.00 0.00 WATR +ATOM 1455 HT HOH 314 -8.0506 -5.3821 -12.573 1.00 0.00 WATR +ATOM 1456 OT HOH 315 -7.2937 -8.4312 -10.110 1.00 0.00 WATR +ATOM 1457 HT HOH 315 -6.5367 -7.8453 -10.110 1.00 0.00 WATR +ATOM 1458 HT HOH 315 -8.0506 -7.8453 -10.110 1.00 0.00 WATR +ATOM 1459 OT HOH 316 -9.7569 -5.9680 -10.110 1.00 0.00 WATR +ATOM 1460 HT HOH 316 -8.9999 -5.3821 -10.110 1.00 0.00 WATR +ATOM 1461 HT HOH 316 -10.513 -5.3821 -10.110 1.00 0.00 WATR +ATOM 1462 OT HOH 317 -7.2937 -8.4312 4.66901 1.00 0.00 WATR +ATOM 1463 HT HOH 317 -6.5367 -7.8453 4.66901 1.00 0.00 WATR +ATOM 1464 HT HOH 317 -8.0506 -7.8453 4.66901 1.00 0.00 WATR +ATOM 1465 OT HOH 318 -9.7569 -8.4312 7.13221 1.00 0.00 WATR +ATOM 1466 HT HOH 318 -8.9999 -7.8453 7.13221 1.00 0.00 WATR +ATOM 1467 HT HOH 318 -10.513 -7.8453 7.13221 1.00 0.00 WATR +ATOM 1468 OT HOH 319 -7.2937 -5.9680 7.13221 1.00 0.00 WATR +ATOM 1469 HT HOH 319 -6.5367 -5.3821 7.13221 1.00 0.00 WATR +ATOM 1470 HT HOH 319 -8.0506 -5.3821 7.13221 1.00 0.00 WATR +ATOM 1471 OT HOH 320 -7.2937 -8.4312 9.59542 1.00 0.00 WATR +ATOM 1472 HT HOH 320 -6.5367 -7.8453 9.59542 1.00 0.00 WATR +ATOM 1473 HT HOH 320 -8.0506 -7.8453 9.59542 1.00 0.00 WATR +ATOM 1474 OT HOH 321 -9.7569 -5.9680 9.59542 1.00 0.00 WATR +ATOM 1475 HT HOH 321 -8.9999 -5.3821 9.59542 1.00 0.00 WATR +ATOM 1476 HT HOH 321 -10.513 -5.3821 9.59542 1.00 0.00 WATR +ATOM 1477 OT HOH 322 -9.7569 -3.5048 -12.573 1.00 0.00 WATR +ATOM 1478 HT HOH 322 -8.9999 -2.9189 -12.573 1.00 0.00 WATR +ATOM 1479 HT HOH 322 -10.513 -2.9189 -12.573 1.00 0.00 WATR +ATOM 1480 OT HOH 323 -7.2937 -1.0416 -12.573 1.00 0.00 WATR +ATOM 1481 HT HOH 323 -6.5367 -0.4557 -12.573 1.00 0.00 WATR +ATOM 1482 HT HOH 323 -8.0506 -0.4557 -12.573 1.00 0.00 WATR +ATOM 1483 OT HOH 324 -7.2937 -3.5048 -10.110 1.00 0.00 WATR +ATOM 1484 HT HOH 324 -6.5367 -2.9189 -10.110 1.00 0.00 WATR +ATOM 1485 HT HOH 324 -8.0506 -2.9189 -10.110 1.00 0.00 WATR +ATOM 1486 OT HOH 325 -9.7569 -1.0416 -10.110 1.00 0.00 WATR +ATOM 1487 HT HOH 325 -8.9999 -0.4557 -10.110 1.00 0.00 WATR +ATOM 1488 HT HOH 325 -10.513 -0.4557 -10.110 1.00 0.00 WATR +ATOM 1489 OT HOH 326 -9.7569 1.42160 -12.573 1.00 0.00 WATR +ATOM 1490 HT HOH 326 -8.9999 2.00748 -12.573 1.00 0.00 WATR +ATOM 1491 HT HOH 326 -10.513 2.00748 -12.573 1.00 0.00 WATR +ATOM 1492 OT HOH 327 -7.2937 3.88480 -12.573 1.00 0.00 WATR +ATOM 1493 HT HOH 327 -6.5367 4.47069 -12.573 1.00 0.00 WATR +ATOM 1494 HT HOH 327 -8.0506 4.47069 -12.573 1.00 0.00 WATR +ATOM 1495 OT HOH 328 -7.2937 1.42160 -10.110 1.00 0.00 WATR +ATOM 1496 HT HOH 328 -6.5367 2.00748 -10.110 1.00 0.00 WATR +ATOM 1497 HT HOH 328 -8.0506 2.00748 -10.110 1.00 0.00 WATR +ATOM 1498 OT HOH 329 -9.7569 3.88480 -10.110 1.00 0.00 WATR +ATOM 1499 HT HOH 329 -8.9999 4.47069 -10.110 1.00 0.00 WATR +ATOM 1500 HT HOH 329 -10.513 4.47069 -10.110 1.00 0.00 WATR +ATOM 1501 OT HOH 330 -9.7569 6.34801 -12.573 1.00 0.00 WATR +ATOM 1502 HT HOH 330 -8.9999 6.93389 -12.573 1.00 0.00 WATR +ATOM 1503 HT HOH 330 -10.513 6.93389 -12.573 1.00 0.00 WATR +ATOM 1504 OT HOH 331 -7.2937 8.81121 -12.573 1.00 0.00 WATR +ATOM 1505 HT HOH 331 -6.5367 9.39710 -12.573 1.00 0.00 WATR +ATOM 1506 HT HOH 331 -8.0506 9.39710 -12.573 1.00 0.00 WATR +ATOM 1507 OT HOH 332 -9.7569 8.81121 -10.110 1.00 0.00 WATR +ATOM 1508 HT HOH 332 -8.9999 9.39710 -10.110 1.00 0.00 WATR +ATOM 1509 HT HOH 332 -10.513 9.39710 -10.110 1.00 0.00 WATR +ATOM 1510 OT HOH 333 -9.7569 8.81121 4.66901 1.00 0.00 WATR +ATOM 1511 HT HOH 333 -8.9999 9.39710 4.66901 1.00 0.00 WATR +ATOM 1512 HT HOH 333 -10.513 9.39710 4.66901 1.00 0.00 WATR +ATOM 1513 OT HOH 334 -7.2937 8.81121 7.13221 1.00 0.00 WATR +ATOM 1514 HT HOH 334 -6.5367 9.39710 7.13221 1.00 0.00 WATR +ATOM 1515 HT HOH 334 -8.0506 9.39710 7.13221 1.00 0.00 WATR +ATOM 1516 OT HOH 335 -7.2937 6.34801 9.59542 1.00 0.00 WATR +ATOM 1517 HT HOH 335 -6.5367 6.93389 9.59542 1.00 0.00 WATR +ATOM 1518 HT HOH 335 -8.0506 6.93389 9.59542 1.00 0.00 WATR +ATOM 1519 OT HOH 336 -9.7569 8.81121 9.59542 1.00 0.00 WATR +ATOM 1520 HT HOH 336 -8.9999 9.39710 9.59542 1.00 0.00 WATR +ATOM 1521 HT HOH 336 -10.513 9.39710 9.59542 1.00 0.00 WATR +ATOM 1522 OT HOH 337 -9.7569 11.2744 -12.573 1.00 0.00 WATR +ATOM 1523 HT HOH 337 -8.9999 11.8603 -12.573 1.00 0.00 WATR +ATOM 1524 HT HOH 337 -10.513 11.8603 -12.573 1.00 0.00 WATR +ATOM 1525 OT HOH 338 -7.2937 13.7376 -12.573 1.00 0.00 WATR +ATOM 1526 HT HOH 338 -6.5367 14.3235 -12.573 1.00 0.00 WATR +ATOM 1527 HT HOH 338 -8.0506 14.3235 -12.573 1.00 0.00 WATR +ATOM 1528 OT HOH 339 -7.2937 11.2744 -10.110 1.00 0.00 WATR +ATOM 1529 HT HOH 339 -6.5367 11.8603 -10.110 1.00 0.00 WATR +ATOM 1530 HT HOH 339 -8.0506 11.8603 -10.110 1.00 0.00 WATR +ATOM 1531 OT HOH 340 -9.7569 13.7376 -10.110 1.00 0.00 WATR +ATOM 1532 HT HOH 340 -8.9999 14.3235 -10.110 1.00 0.00 WATR +ATOM 1533 HT HOH 340 -10.513 14.3235 -10.110 1.00 0.00 WATR +ATOM 1534 OT HOH 341 -9.7569 11.2744 -7.6470 1.00 0.00 WATR +ATOM 1535 HT HOH 341 -8.9999 11.8603 -7.6470 1.00 0.00 WATR +ATOM 1536 HT HOH 341 -10.513 11.8603 -7.6470 1.00 0.00 WATR +ATOM 1537 OT HOH 342 -9.7569 13.7376 -5.1838 1.00 0.00 WATR +ATOM 1538 HT HOH 342 -8.9999 14.3235 -5.1838 1.00 0.00 WATR +ATOM 1539 HT HOH 342 -10.513 14.3235 -5.1838 1.00 0.00 WATR +ATOM 1540 OT HOH 343 -7.2937 13.7376 -2.7206 1.00 0.00 WATR +ATOM 1541 HT HOH 343 -6.5367 14.3235 -2.7206 1.00 0.00 WATR +ATOM 1542 HT HOH 343 -8.0506 14.3235 -2.7206 1.00 0.00 WATR +ATOM 1543 OT HOH 344 -9.7569 13.7376 -0.2573 1.00 0.00 WATR +ATOM 1544 HT HOH 344 -8.9999 14.3235 -0.2573 1.00 0.00 WATR +ATOM 1545 HT HOH 344 -10.513 14.3235 -0.2573 1.00 0.00 WATR +ATOM 1546 OT HOH 345 -9.7569 11.2744 2.20580 1.00 0.00 WATR +ATOM 1547 HT HOH 345 -8.9999 11.8603 2.20580 1.00 0.00 WATR +ATOM 1548 HT HOH 345 -10.513 11.8603 2.20580 1.00 0.00 WATR +ATOM 1549 OT HOH 346 -7.2937 13.7376 2.20580 1.00 0.00 WATR +ATOM 1550 HT HOH 346 -6.5367 14.3235 2.20580 1.00 0.00 WATR +ATOM 1551 HT HOH 346 -8.0506 14.3235 2.20580 1.00 0.00 WATR +ATOM 1552 OT HOH 347 -7.2937 11.2744 4.66901 1.00 0.00 WATR +ATOM 1553 HT HOH 347 -6.5367 11.8603 4.66901 1.00 0.00 WATR +ATOM 1554 HT HOH 347 -8.0506 11.8603 4.66901 1.00 0.00 WATR +ATOM 1555 OT HOH 348 -9.7569 13.7376 4.66901 1.00 0.00 WATR +ATOM 1556 HT HOH 348 -8.9999 14.3235 4.66901 1.00 0.00 WATR +ATOM 1557 HT HOH 348 -10.513 14.3235 4.66901 1.00 0.00 WATR +ATOM 1558 OT HOH 349 -9.7569 11.2744 7.13221 1.00 0.00 WATR +ATOM 1559 HT HOH 349 -8.9999 11.8603 7.13221 1.00 0.00 WATR +ATOM 1560 HT HOH 349 -10.513 11.8603 7.13221 1.00 0.00 WATR +ATOM 1561 OT HOH 350 -7.2937 13.7376 7.13221 1.00 0.00 WATR +ATOM 1562 HT HOH 350 -6.5367 14.3235 7.13221 1.00 0.00 WATR +ATOM 1563 HT HOH 350 -8.0506 14.3235 7.13221 1.00 0.00 WATR +ATOM 1564 OT HOH 351 -7.2937 11.2744 9.59542 1.00 0.00 WATR +ATOM 1565 HT HOH 351 -6.5367 11.8603 9.59542 1.00 0.00 WATR +ATOM 1566 HT HOH 351 -8.0506 11.8603 9.59542 1.00 0.00 WATR +ATOM 1567 OT HOH 352 -9.7569 13.7376 9.59542 1.00 0.00 WATR +ATOM 1568 HT HOH 352 -8.9999 14.3235 9.59542 1.00 0.00 WATR +ATOM 1569 HT HOH 352 -10.513 14.3235 9.59542 1.00 0.00 WATR +ATOM 1570 OT HOH 353 -4.8305 -13.357 -12.573 1.00 0.00 WATR +ATOM 1571 HT HOH 353 -4.0735 -12.771 -12.573 1.00 0.00 WATR +ATOM 1572 HT HOH 353 -5.5874 -12.771 -12.573 1.00 0.00 WATR +ATOM 1573 OT HOH 354 -2.3673 -10.894 -12.573 1.00 0.00 WATR +ATOM 1574 HT HOH 354 -1.6103 -10.308 -12.573 1.00 0.00 WATR +ATOM 1575 HT HOH 354 -3.1242 -10.308 -12.573 1.00 0.00 WATR +ATOM 1576 OT HOH 355 -2.3673 -13.357 -10.110 1.00 0.00 WATR +ATOM 1577 HT HOH 355 -1.6103 -12.771 -10.110 1.00 0.00 WATR +ATOM 1578 HT HOH 355 -3.1242 -12.771 -10.110 1.00 0.00 WATR +ATOM 1579 OT HOH 356 -4.8305 -10.894 -10.110 1.00 0.00 WATR +ATOM 1580 HT HOH 356 -4.0735 -10.308 -10.110 1.00 0.00 WATR +ATOM 1581 HT HOH 356 -5.5874 -10.308 -10.110 1.00 0.00 WATR +ATOM 1582 OT HOH 357 -4.8305 -13.357 -7.6470 1.00 0.00 WATR +ATOM 1583 HT HOH 357 -4.0735 -12.771 -7.6470 1.00 0.00 WATR +ATOM 1584 HT HOH 357 -5.5874 -12.771 -7.6470 1.00 0.00 WATR +ATOM 1585 OT HOH 358 -2.3673 -10.894 -7.6470 1.00 0.00 WATR +ATOM 1586 HT HOH 358 -1.6103 -10.308 -7.6470 1.00 0.00 WATR +ATOM 1587 HT HOH 358 -3.1242 -10.308 -7.6470 1.00 0.00 WATR +ATOM 1588 OT HOH 359 -2.3673 -13.357 -5.1838 1.00 0.00 WATR +ATOM 1589 HT HOH 359 -1.6103 -12.771 -5.1838 1.00 0.00 WATR +ATOM 1590 HT HOH 359 -3.1242 -12.771 -5.1838 1.00 0.00 WATR +ATOM 1591 OT HOH 360 -2.3673 -13.357 -0.2573 1.00 0.00 WATR +ATOM 1592 HT HOH 360 -1.6103 -12.771 -0.2573 1.00 0.00 WATR +ATOM 1593 HT HOH 360 -3.1242 -12.771 -0.2573 1.00 0.00 WATR +ATOM 1594 OT HOH 361 -4.8305 -13.357 2.20580 1.00 0.00 WATR +ATOM 1595 HT HOH 361 -4.0735 -12.771 2.20580 1.00 0.00 WATR +ATOM 1596 HT HOH 361 -5.5874 -12.771 2.20580 1.00 0.00 WATR +ATOM 1597 OT HOH 362 -2.3673 -13.357 4.66901 1.00 0.00 WATR +ATOM 1598 HT HOH 362 -1.6103 -12.771 4.66901 1.00 0.00 WATR +ATOM 1599 HT HOH 362 -3.1242 -12.771 4.66901 1.00 0.00 WATR +ATOM 1600 OT HOH 363 -4.8305 -13.357 7.13221 1.00 0.00 WATR +ATOM 1601 HT HOH 363 -4.0735 -12.771 7.13221 1.00 0.00 WATR +ATOM 1602 HT HOH 363 -5.5874 -12.771 7.13221 1.00 0.00 WATR +ATOM 1603 OT HOH 364 -2.3673 -10.894 7.13221 1.00 0.00 WATR +ATOM 1604 HT HOH 364 -1.6103 -10.308 7.13221 1.00 0.00 WATR +ATOM 1605 HT HOH 364 -3.1242 -10.308 7.13221 1.00 0.00 WATR +ATOM 1606 OT HOH 365 -2.3673 -13.357 9.59542 1.00 0.00 WATR +ATOM 1607 HT HOH 365 -1.6103 -12.771 9.59542 1.00 0.00 WATR +ATOM 1608 HT HOH 365 -3.1242 -12.771 9.59542 1.00 0.00 WATR +ATOM 1609 OT HOH 366 -4.8305 -10.894 9.59542 1.00 0.00 WATR +ATOM 1610 HT HOH 366 -4.0735 -10.308 9.59542 1.00 0.00 WATR +ATOM 1611 HT HOH 366 -5.5874 -10.308 9.59542 1.00 0.00 WATR +ATOM 1612 OT HOH 367 -4.8305 -8.4312 -12.573 1.00 0.00 WATR +ATOM 1613 HT HOH 367 -4.0735 -7.8453 -12.573 1.00 0.00 WATR +ATOM 1614 HT HOH 367 -5.5874 -7.8453 -12.573 1.00 0.00 WATR +ATOM 1615 OT HOH 368 -2.3673 -5.9680 -12.573 1.00 0.00 WATR +ATOM 1616 HT HOH 368 -1.6103 -5.3821 -12.573 1.00 0.00 WATR +ATOM 1617 HT HOH 368 -3.1242 -5.3821 -12.573 1.00 0.00 WATR +ATOM 1618 OT HOH 369 -2.3673 -8.4312 -10.110 1.00 0.00 WATR +ATOM 1619 HT HOH 369 -1.6103 -7.8453 -10.110 1.00 0.00 WATR +ATOM 1620 HT HOH 369 -3.1242 -7.8453 -10.110 1.00 0.00 WATR +ATOM 1621 OT HOH 370 -4.8305 -5.9680 -10.110 1.00 0.00 WATR +ATOM 1622 HT HOH 370 -4.0735 -5.3821 -10.110 1.00 0.00 WATR +ATOM 1623 HT HOH 370 -5.5874 -5.3821 -10.110 1.00 0.00 WATR +ATOM 1624 OT HOH 371 -4.8305 -5.9680 9.59542 1.00 0.00 WATR +ATOM 1625 HT HOH 371 -4.0735 -5.3821 9.59542 1.00 0.00 WATR +ATOM 1626 HT HOH 371 -5.5874 -5.3821 9.59542 1.00 0.00 WATR +ATOM 1627 OT HOH 372 -4.8305 -3.5048 -12.573 1.00 0.00 WATR +ATOM 1628 HT HOH 372 -4.0735 -2.9189 -12.573 1.00 0.00 WATR +ATOM 1629 HT HOH 372 -5.5874 -2.9189 -12.573 1.00 0.00 WATR +ATOM 1630 OT HOH 373 -2.3673 -1.0416 -12.573 1.00 0.00 WATR +ATOM 1631 HT HOH 373 -1.6103 -0.4557 -12.573 1.00 0.00 WATR +ATOM 1632 HT HOH 373 -3.1242 -0.4557 -12.573 1.00 0.00 WATR +ATOM 1633 OT HOH 374 -2.3673 -3.5048 -10.110 1.00 0.00 WATR +ATOM 1634 HT HOH 374 -1.6103 -2.9189 -10.110 1.00 0.00 WATR +ATOM 1635 HT HOH 374 -3.1242 -2.9189 -10.110 1.00 0.00 WATR +ATOM 1636 OT HOH 375 -4.8305 -1.0416 -10.110 1.00 0.00 WATR +ATOM 1637 HT HOH 375 -4.0735 -0.4557 -10.110 1.00 0.00 WATR +ATOM 1638 HT HOH 375 -5.5874 -0.4557 -10.110 1.00 0.00 WATR +ATOM 1639 OT HOH 376 -4.8305 1.42160 -12.573 1.00 0.00 WATR +ATOM 1640 HT HOH 376 -4.0735 2.00748 -12.573 1.00 0.00 WATR +ATOM 1641 HT HOH 376 -5.5874 2.00748 -12.573 1.00 0.00 WATR +ATOM 1642 OT HOH 377 -2.3673 3.88480 -12.573 1.00 0.00 WATR +ATOM 1643 HT HOH 377 -1.6103 4.47069 -12.573 1.00 0.00 WATR +ATOM 1644 HT HOH 377 -3.1242 4.47069 -12.573 1.00 0.00 WATR +ATOM 1645 OT HOH 378 -4.8305 6.34801 -12.573 1.00 0.00 WATR +ATOM 1646 HT HOH 378 -4.0735 6.93389 -12.573 1.00 0.00 WATR +ATOM 1647 HT HOH 378 -5.5874 6.93389 -12.573 1.00 0.00 WATR +ATOM 1648 OT HOH 379 -2.3673 8.81121 -12.573 1.00 0.00 WATR +ATOM 1649 HT HOH 379 -1.6103 9.39710 -12.573 1.00 0.00 WATR +ATOM 1650 HT HOH 379 -3.1242 9.39710 -12.573 1.00 0.00 WATR +ATOM 1651 OT HOH 380 -2.3673 6.34801 -10.110 1.00 0.00 WATR +ATOM 1652 HT HOH 380 -1.6103 6.93389 -10.110 1.00 0.00 WATR +ATOM 1653 HT HOH 380 -3.1242 6.93389 -10.110 1.00 0.00 WATR +ATOM 1654 OT HOH 381 -4.8305 8.81121 -10.110 1.00 0.00 WATR +ATOM 1655 HT HOH 381 -4.0735 9.39710 -10.110 1.00 0.00 WATR +ATOM 1656 HT HOH 381 -5.5874 9.39710 -10.110 1.00 0.00 WATR +ATOM 1657 OT HOH 382 -2.3673 8.81121 7.13221 1.00 0.00 WATR +ATOM 1658 HT HOH 382 -1.6103 9.39710 7.13221 1.00 0.00 WATR +ATOM 1659 HT HOH 382 -3.1242 9.39710 7.13221 1.00 0.00 WATR +ATOM 1660 OT HOH 383 -2.3673 6.34801 9.59542 1.00 0.00 WATR +ATOM 1661 HT HOH 383 -1.6103 6.93389 9.59542 1.00 0.00 WATR +ATOM 1662 HT HOH 383 -3.1242 6.93389 9.59542 1.00 0.00 WATR +ATOM 1663 OT HOH 384 -4.8305 8.81121 9.59542 1.00 0.00 WATR +ATOM 1664 HT HOH 384 -4.0735 9.39710 9.59542 1.00 0.00 WATR +ATOM 1665 HT HOH 384 -5.5874 9.39710 9.59542 1.00 0.00 WATR +ATOM 1666 OT HOH 385 -4.8305 11.2744 -12.573 1.00 0.00 WATR +ATOM 1667 HT HOH 385 -4.0735 11.8603 -12.573 1.00 0.00 WATR +ATOM 1668 HT HOH 385 -5.5874 11.8603 -12.573 1.00 0.00 WATR +ATOM 1669 OT HOH 386 -2.3673 13.7376 -12.573 1.00 0.00 WATR +ATOM 1670 HT HOH 386 -1.6103 14.3235 -12.573 1.00 0.00 WATR +ATOM 1671 HT HOH 386 -3.1242 14.3235 -12.573 1.00 0.00 WATR +ATOM 1672 OT HOH 387 -2.3673 11.2744 -10.110 1.00 0.00 WATR +ATOM 1673 HT HOH 387 -1.6103 11.8603 -10.110 1.00 0.00 WATR +ATOM 1674 HT HOH 387 -3.1242 11.8603 -10.110 1.00 0.00 WATR +ATOM 1675 OT HOH 388 -4.8305 13.7376 -10.110 1.00 0.00 WATR +ATOM 1676 HT HOH 388 -4.0735 14.3235 -10.110 1.00 0.00 WATR +ATOM 1677 HT HOH 388 -5.5874 14.3235 -10.110 1.00 0.00 WATR +ATOM 1678 OT HOH 389 -2.3673 13.7376 -7.6470 1.00 0.00 WATR +ATOM 1679 HT HOH 389 -1.6103 14.3235 -7.6470 1.00 0.00 WATR +ATOM 1680 HT HOH 389 -3.1242 14.3235 -7.6470 1.00 0.00 WATR +ATOM 1681 OT HOH 390 -2.3673 13.7376 -2.7206 1.00 0.00 WATR +ATOM 1682 HT HOH 390 -1.6103 14.3235 -2.7206 1.00 0.00 WATR +ATOM 1683 HT HOH 390 -3.1242 14.3235 -2.7206 1.00 0.00 WATR +ATOM 1684 OT HOH 391 -2.3673 11.2744 -0.2573 1.00 0.00 WATR +ATOM 1685 HT HOH 391 -1.6103 11.8603 -0.2573 1.00 0.00 WATR +ATOM 1686 HT HOH 391 -3.1242 11.8603 -0.2573 1.00 0.00 WATR +ATOM 1687 OT HOH 392 -4.8305 13.7376 -0.2573 1.00 0.00 WATR +ATOM 1688 HT HOH 392 -4.0735 14.3235 -0.2573 1.00 0.00 WATR +ATOM 1689 HT HOH 392 -5.5874 14.3235 -0.2573 1.00 0.00 WATR +ATOM 1690 OT HOH 393 -4.8305 11.2744 2.20580 1.00 0.00 WATR +ATOM 1691 HT HOH 393 -4.0735 11.8603 2.20580 1.00 0.00 WATR +ATOM 1692 HT HOH 393 -5.5874 11.8603 2.20580 1.00 0.00 WATR +ATOM 1693 OT HOH 394 -2.3673 13.7376 2.20580 1.00 0.00 WATR +ATOM 1694 HT HOH 394 -1.6103 14.3235 2.20580 1.00 0.00 WATR +ATOM 1695 HT HOH 394 -3.1242 14.3235 2.20580 1.00 0.00 WATR +ATOM 1696 OT HOH 395 -2.3673 11.2744 4.66901 1.00 0.00 WATR +ATOM 1697 HT HOH 395 -1.6103 11.8603 4.66901 1.00 0.00 WATR +ATOM 1698 HT HOH 395 -3.1242 11.8603 4.66901 1.00 0.00 WATR +ATOM 1699 OT HOH 396 -4.8305 13.7376 4.66901 1.00 0.00 WATR +ATOM 1700 HT HOH 396 -4.0735 14.3235 4.66901 1.00 0.00 WATR +ATOM 1701 HT HOH 396 -5.5874 14.3235 4.66901 1.00 0.00 WATR +ATOM 1702 OT HOH 397 -4.8305 11.2744 7.13221 1.00 0.00 WATR +ATOM 1703 HT HOH 397 -4.0735 11.8603 7.13221 1.00 0.00 WATR +ATOM 1704 HT HOH 397 -5.5874 11.8603 7.13221 1.00 0.00 WATR +ATOM 1705 OT HOH 398 -2.3673 13.7376 7.13221 1.00 0.00 WATR +ATOM 1706 HT HOH 398 -1.6103 14.3235 7.13221 1.00 0.00 WATR +ATOM 1707 HT HOH 398 -3.1242 14.3235 7.13221 1.00 0.00 WATR +ATOM 1708 OT HOH 399 -2.3673 11.2744 9.59542 1.00 0.00 WATR +ATOM 1709 HT HOH 399 -1.6103 11.8603 9.59542 1.00 0.00 WATR +ATOM 1710 HT HOH 399 -3.1242 11.8603 9.59542 1.00 0.00 WATR +ATOM 1711 OT HOH 400 -4.8305 13.7376 9.59542 1.00 0.00 WATR +ATOM 1712 HT HOH 400 -4.0735 14.3235 9.59542 1.00 0.00 WATR +ATOM 1713 HT HOH 400 -5.5874 14.3235 9.59542 1.00 0.00 WATR +ATOM 1714 OT HOH 401 0.09589 -13.357 -12.573 1.00 0.00 WATR +ATOM 1715 HT HOH 401 0.85284 -12.771 -12.573 1.00 0.00 WATR +ATOM 1716 HT HOH 401 -0.6610 -12.771 -12.573 1.00 0.00 WATR +ATOM 1717 OT HOH 402 2.55910 -10.894 -12.573 1.00 0.00 WATR +ATOM 1718 HT HOH 402 3.31605 -10.308 -12.573 1.00 0.00 WATR +ATOM 1719 HT HOH 402 1.80215 -10.308 -12.573 1.00 0.00 WATR +ATOM 1720 OT HOH 403 2.55910 -13.357 -10.110 1.00 0.00 WATR +ATOM 1721 HT HOH 403 3.31605 -12.771 -10.110 1.00 0.00 WATR +ATOM 1722 HT HOH 403 1.80215 -12.771 -10.110 1.00 0.00 WATR +ATOM 1723 OT HOH 404 0.09589 -10.894 -10.110 1.00 0.00 WATR +ATOM 1724 HT HOH 404 0.85284 -10.308 -10.110 1.00 0.00 WATR +ATOM 1725 HT HOH 404 -0.6610 -10.308 -10.110 1.00 0.00 WATR +ATOM 1726 OT HOH 405 0.09589 -13.357 -7.6470 1.00 0.00 WATR +ATOM 1727 HT HOH 405 0.85284 -12.771 -7.6470 1.00 0.00 WATR +ATOM 1728 HT HOH 405 -0.6610 -12.771 -7.6470 1.00 0.00 WATR +ATOM 1729 OT HOH 406 2.55910 -10.894 -7.6470 1.00 0.00 WATR +ATOM 1730 HT HOH 406 3.31605 -10.308 -7.6470 1.00 0.00 WATR +ATOM 1731 HT HOH 406 1.80215 -10.308 -7.6470 1.00 0.00 WATR +ATOM 1732 OT HOH 407 2.55910 -13.357 -5.1838 1.00 0.00 WATR +ATOM 1733 HT HOH 407 3.31605 -12.771 -5.1838 1.00 0.00 WATR +ATOM 1734 HT HOH 407 1.80215 -12.771 -5.1838 1.00 0.00 WATR +ATOM 1735 OT HOH 408 0.09589 -10.894 -5.1838 1.00 0.00 WATR +ATOM 1736 HT HOH 408 0.85284 -10.308 -5.1838 1.00 0.00 WATR +ATOM 1737 HT HOH 408 -0.6610 -10.308 -5.1838 1.00 0.00 WATR +ATOM 1738 OT HOH 409 0.09589 -13.357 -2.7206 1.00 0.00 WATR +ATOM 1739 HT HOH 409 0.85284 -12.771 -2.7206 1.00 0.00 WATR +ATOM 1740 HT HOH 409 -0.6610 -12.771 -2.7206 1.00 0.00 WATR +ATOM 1741 OT HOH 410 2.55910 -10.894 -2.7206 1.00 0.00 WATR +ATOM 1742 HT HOH 410 3.31605 -10.308 -2.7206 1.00 0.00 WATR +ATOM 1743 HT HOH 410 1.80215 -10.308 -2.7206 1.00 0.00 WATR +ATOM 1744 OT HOH 411 2.55910 -13.357 -0.2573 1.00 0.00 WATR +ATOM 1745 HT HOH 411 3.31605 -12.771 -0.2573 1.00 0.00 WATR +ATOM 1746 HT HOH 411 1.80215 -12.771 -0.2573 1.00 0.00 WATR +ATOM 1747 OT HOH 412 0.09589 -13.357 2.20580 1.00 0.00 WATR +ATOM 1748 HT HOH 412 0.85284 -12.771 2.20580 1.00 0.00 WATR +ATOM 1749 HT HOH 412 -0.6610 -12.771 2.20580 1.00 0.00 WATR +ATOM 1750 OT HOH 413 2.55910 -10.894 2.20580 1.00 0.00 WATR +ATOM 1751 HT HOH 413 3.31605 -10.308 2.20580 1.00 0.00 WATR +ATOM 1752 HT HOH 413 1.80215 -10.308 2.20580 1.00 0.00 WATR +ATOM 1753 OT HOH 414 2.55910 -13.357 4.66901 1.00 0.00 WATR +ATOM 1754 HT HOH 414 3.31605 -12.771 4.66901 1.00 0.00 WATR +ATOM 1755 HT HOH 414 1.80215 -12.771 4.66901 1.00 0.00 WATR +ATOM 1756 OT HOH 415 0.09589 -10.894 4.66901 1.00 0.00 WATR +ATOM 1757 HT HOH 415 0.85284 -10.308 4.66901 1.00 0.00 WATR +ATOM 1758 HT HOH 415 -0.6610 -10.308 4.66901 1.00 0.00 WATR +ATOM 1759 OT HOH 416 0.09589 -13.357 7.13221 1.00 0.00 WATR +ATOM 1760 HT HOH 416 0.85284 -12.771 7.13221 1.00 0.00 WATR +ATOM 1761 HT HOH 416 -0.6610 -12.771 7.13221 1.00 0.00 WATR +ATOM 1762 OT HOH 417 2.55910 -10.894 7.13221 1.00 0.00 WATR +ATOM 1763 HT HOH 417 3.31605 -10.308 7.13221 1.00 0.00 WATR +ATOM 1764 HT HOH 417 1.80215 -10.308 7.13221 1.00 0.00 WATR +ATOM 1765 OT HOH 418 2.55910 -13.357 9.59542 1.00 0.00 WATR +ATOM 1766 HT HOH 418 3.31605 -12.771 9.59542 1.00 0.00 WATR +ATOM 1767 HT HOH 418 1.80215 -12.771 9.59542 1.00 0.00 WATR +ATOM 1768 OT HOH 419 0.09589 -10.894 9.59542 1.00 0.00 WATR +ATOM 1769 HT HOH 419 0.85284 -10.308 9.59542 1.00 0.00 WATR +ATOM 1770 HT HOH 419 -0.6610 -10.308 9.59542 1.00 0.00 WATR +ATOM 1771 OT HOH 420 0.09589 -8.4312 -12.573 1.00 0.00 WATR +ATOM 1772 HT HOH 420 0.85284 -7.8453 -12.573 1.00 0.00 WATR +ATOM 1773 HT HOH 420 -0.6610 -7.8453 -12.573 1.00 0.00 WATR +ATOM 1774 OT HOH 421 2.55910 -8.4312 -10.110 1.00 0.00 WATR +ATOM 1775 HT HOH 421 3.31605 -7.8453 -10.110 1.00 0.00 WATR +ATOM 1776 HT HOH 421 1.80215 -7.8453 -10.110 1.00 0.00 WATR +ATOM 1777 OT HOH 422 2.55910 -8.4312 -5.1838 1.00 0.00 WATR +ATOM 1778 HT HOH 422 3.31605 -7.8453 -5.1838 1.00 0.00 WATR +ATOM 1779 HT HOH 422 1.80215 -7.8453 -5.1838 1.00 0.00 WATR +ATOM 1780 OT HOH 423 0.09589 -3.5048 -12.573 1.00 0.00 WATR +ATOM 1781 HT HOH 423 0.85284 -2.9189 -12.573 1.00 0.00 WATR +ATOM 1782 HT HOH 423 -0.6610 -2.9189 -12.573 1.00 0.00 WATR +ATOM 1783 OT HOH 424 2.55910 -1.0416 -12.573 1.00 0.00 WATR +ATOM 1784 HT HOH 424 3.31605 -0.4557 -12.573 1.00 0.00 WATR +ATOM 1785 HT HOH 424 1.80215 -0.4557 -12.573 1.00 0.00 WATR +ATOM 1786 OT HOH 425 0.09589 1.42160 -12.573 1.00 0.00 WATR +ATOM 1787 HT HOH 425 0.85284 2.00748 -12.573 1.00 0.00 WATR +ATOM 1788 HT HOH 425 -0.6610 2.00748 -12.573 1.00 0.00 WATR +ATOM 1789 OT HOH 426 2.55910 3.88480 -12.573 1.00 0.00 WATR +ATOM 1790 HT HOH 426 3.31605 4.47069 -12.573 1.00 0.00 WATR +ATOM 1791 HT HOH 426 1.80215 4.47069 -12.573 1.00 0.00 WATR +ATOM 1792 OT HOH 427 0.09589 3.88480 -10.110 1.00 0.00 WATR +ATOM 1793 HT HOH 427 0.85284 4.47069 -10.110 1.00 0.00 WATR +ATOM 1794 HT HOH 427 -0.6610 4.47069 -10.110 1.00 0.00 WATR +ATOM 1795 OT HOH 428 0.09589 3.88480 9.59542 1.00 0.00 WATR +ATOM 1796 HT HOH 428 0.85284 4.47069 9.59542 1.00 0.00 WATR +ATOM 1797 HT HOH 428 -0.6610 4.47069 9.59542 1.00 0.00 WATR +ATOM 1798 OT HOH 429 0.09589 6.34801 -12.573 1.00 0.00 WATR +ATOM 1799 HT HOH 429 0.85284 6.93389 -12.573 1.00 0.00 WATR +ATOM 1800 HT HOH 429 -0.6610 6.93389 -12.573 1.00 0.00 WATR +ATOM 1801 OT HOH 430 2.55910 8.81121 -12.573 1.00 0.00 WATR +ATOM 1802 HT HOH 430 3.31605 9.39710 -12.573 1.00 0.00 WATR +ATOM 1803 HT HOH 430 1.80215 9.39710 -12.573 1.00 0.00 WATR +ATOM 1804 SOD ION 431 2.55910 6.34801 -10.110 1.00 0.00 SALT +ATOM 1805 OT HOH 432 0.09589 8.81121 -10.110 1.00 0.00 WATR +ATOM 1806 HT HOH 432 0.85284 9.39710 -10.110 1.00 0.00 WATR +ATOM 1807 HT HOH 432 -0.6610 9.39710 -10.110 1.00 0.00 WATR +ATOM 1808 OT HOH 433 0.09589 8.81121 4.66901 1.00 0.00 WATR +ATOM 1809 HT HOH 433 0.85284 9.39710 4.66901 1.00 0.00 WATR +ATOM 1810 HT HOH 433 -0.6610 9.39710 4.66901 1.00 0.00 WATR +ATOM 1811 OT HOH 434 2.55910 8.81121 7.13221 1.00 0.00 WATR +ATOM 1812 HT HOH 434 3.31605 9.39710 7.13221 1.00 0.00 WATR +ATOM 1813 HT HOH 434 1.80215 9.39710 7.13221 1.00 0.00 WATR +ATOM 1814 OT HOH 435 0.09589 8.81121 9.59542 1.00 0.00 WATR +ATOM 1815 HT HOH 435 0.85284 9.39710 9.59542 1.00 0.00 WATR +ATOM 1816 HT HOH 435 -0.6610 9.39710 9.59542 1.00 0.00 WATR +ATOM 1817 OT HOH 436 0.09589 11.2744 -12.573 1.00 0.00 WATR +ATOM 1818 HT HOH 436 0.85284 11.8603 -12.573 1.00 0.00 WATR +ATOM 1819 HT HOH 436 -0.6610 11.8603 -12.573 1.00 0.00 WATR +ATOM 1820 OT HOH 437 2.55910 13.7376 -12.573 1.00 0.00 WATR +ATOM 1821 HT HOH 437 3.31605 14.3235 -12.573 1.00 0.00 WATR +ATOM 1822 HT HOH 437 1.80215 14.3235 -12.573 1.00 0.00 WATR +ATOM 1823 OT HOH 438 2.55910 11.2744 -10.110 1.00 0.00 WATR +ATOM 1824 HT HOH 438 3.31605 11.8603 -10.110 1.00 0.00 WATR +ATOM 1825 HT HOH 438 1.80215 11.8603 -10.110 1.00 0.00 WATR +ATOM 1826 OT HOH 439 0.09589 13.7376 -10.110 1.00 0.00 WATR +ATOM 1827 HT HOH 439 0.85284 14.3235 -10.110 1.00 0.00 WATR +ATOM 1828 HT HOH 439 -0.6610 14.3235 -10.110 1.00 0.00 WATR +ATOM 1829 OT HOH 440 0.09589 11.2744 -7.6470 1.00 0.00 WATR +ATOM 1830 HT HOH 440 0.85284 11.8603 -7.6470 1.00 0.00 WATR +ATOM 1831 HT HOH 440 -0.6610 11.8603 -7.6470 1.00 0.00 WATR +ATOM 1832 OT HOH 441 2.55910 13.7376 -7.6470 1.00 0.00 WATR +ATOM 1833 HT HOH 441 3.31605 14.3235 -7.6470 1.00 0.00 WATR +ATOM 1834 HT HOH 441 1.80215 14.3235 -7.6470 1.00 0.00 WATR +ATOM 1835 OT HOH 442 2.55910 11.2744 -5.1838 1.00 0.00 WATR +ATOM 1836 HT HOH 442 3.31605 11.8603 -5.1838 1.00 0.00 WATR +ATOM 1837 HT HOH 442 1.80215 11.8603 -5.1838 1.00 0.00 WATR +ATOM 1838 OT HOH 443 0.09589 13.7376 -5.1838 1.00 0.00 WATR +ATOM 1839 HT HOH 443 0.85284 14.3235 -5.1838 1.00 0.00 WATR +ATOM 1840 HT HOH 443 -0.6610 14.3235 -5.1838 1.00 0.00 WATR +ATOM 1841 OT HOH 444 2.55910 13.7376 -2.7206 1.00 0.00 WATR +ATOM 1842 HT HOH 444 3.31605 14.3235 -2.7206 1.00 0.00 WATR +ATOM 1843 HT HOH 444 1.80215 14.3235 -2.7206 1.00 0.00 WATR +ATOM 1844 OT HOH 445 0.09589 13.7376 4.66901 1.00 0.00 WATR +ATOM 1845 HT HOH 445 0.85284 14.3235 4.66901 1.00 0.00 WATR +ATOM 1846 HT HOH 445 -0.6610 14.3235 4.66901 1.00 0.00 WATR +ATOM 1847 OT HOH 446 0.09589 11.2744 7.13221 1.00 0.00 WATR +ATOM 1848 HT HOH 446 0.85284 11.8603 7.13221 1.00 0.00 WATR +ATOM 1849 HT HOH 446 -0.6610 11.8603 7.13221 1.00 0.00 WATR +ATOM 1850 OT HOH 447 2.55910 13.7376 7.13221 1.00 0.00 WATR +ATOM 1851 HT HOH 447 3.31605 14.3235 7.13221 1.00 0.00 WATR +ATOM 1852 HT HOH 447 1.80215 14.3235 7.13221 1.00 0.00 WATR +ATOM 1853 OT HOH 448 2.55910 11.2744 9.59542 1.00 0.00 WATR +ATOM 1854 HT HOH 448 3.31605 11.8603 9.59542 1.00 0.00 WATR +ATOM 1855 HT HOH 448 1.80215 11.8603 9.59542 1.00 0.00 WATR +ATOM 1856 OT HOH 449 0.09589 13.7376 9.59542 1.00 0.00 WATR +ATOM 1857 HT HOH 449 0.85284 14.3235 9.59542 1.00 0.00 WATR +ATOM 1858 HT HOH 449 -0.6610 14.3235 9.59542 1.00 0.00 WATR +ATOM 1859 OT HOH 450 5.02230 -13.357 -12.573 1.00 0.00 WATR +ATOM 1860 HT HOH 450 5.77925 -12.771 -12.573 1.00 0.00 WATR +ATOM 1861 HT HOH 450 4.26535 -12.771 -12.573 1.00 0.00 WATR +ATOM 1862 OT HOH 451 7.48551 -10.894 -12.573 1.00 0.00 WATR +ATOM 1863 HT HOH 451 8.24246 -10.308 -12.573 1.00 0.00 WATR +ATOM 1864 HT HOH 451 6.72856 -10.308 -12.573 1.00 0.00 WATR +ATOM 1865 OT HOH 452 7.48551 -13.357 -10.110 1.00 0.00 WATR +ATOM 1866 HT HOH 452 8.24246 -12.771 -10.110 1.00 0.00 WATR +ATOM 1867 HT HOH 452 6.72856 -12.771 -10.110 1.00 0.00 WATR +ATOM 1868 OT HOH 453 5.02230 -10.894 -10.110 1.00 0.00 WATR +ATOM 1869 HT HOH 453 5.77925 -10.308 -10.110 1.00 0.00 WATR +ATOM 1870 HT HOH 453 4.26535 -10.308 -10.110 1.00 0.00 WATR +ATOM 1871 OT HOH 454 5.02230 -13.357 -7.6470 1.00 0.00 WATR +ATOM 1872 HT HOH 454 5.77925 -12.771 -7.6470 1.00 0.00 WATR +ATOM 1873 HT HOH 454 4.26535 -12.771 -7.6470 1.00 0.00 WATR +ATOM 1874 OT HOH 455 7.48551 -10.894 -7.6470 1.00 0.00 WATR +ATOM 1875 HT HOH 455 8.24246 -10.308 -7.6470 1.00 0.00 WATR +ATOM 1876 HT HOH 455 6.72856 -10.308 -7.6470 1.00 0.00 WATR +ATOM 1877 OT HOH 456 7.48551 -13.357 -5.1838 1.00 0.00 WATR +ATOM 1878 HT HOH 456 8.24246 -12.771 -5.1838 1.00 0.00 WATR +ATOM 1879 HT HOH 456 6.72856 -12.771 -5.1838 1.00 0.00 WATR +ATOM 1880 OT HOH 457 5.02230 -10.894 -5.1838 1.00 0.00 WATR +ATOM 1881 HT HOH 457 5.77925 -10.308 -5.1838 1.00 0.00 WATR +ATOM 1882 HT HOH 457 4.26535 -10.308 -5.1838 1.00 0.00 WATR +ATOM 1883 OT HOH 458 5.02230 -13.357 -2.7206 1.00 0.00 WATR +ATOM 1884 HT HOH 458 5.77925 -12.771 -2.7206 1.00 0.00 WATR +ATOM 1885 HT HOH 458 4.26535 -12.771 -2.7206 1.00 0.00 WATR +ATOM 1886 OT HOH 459 7.48551 -10.894 -2.7206 1.00 0.00 WATR +ATOM 1887 HT HOH 459 8.24246 -10.308 -2.7206 1.00 0.00 WATR +ATOM 1888 HT HOH 459 6.72856 -10.308 -2.7206 1.00 0.00 WATR +ATOM 1889 OT HOH 460 7.48551 -13.357 -0.2573 1.00 0.00 WATR +ATOM 1890 HT HOH 460 8.24246 -12.771 -0.2573 1.00 0.00 WATR +ATOM 1891 HT HOH 460 6.72856 -12.771 -0.2573 1.00 0.00 WATR +ATOM 1892 OT HOH 461 5.02230 -13.357 2.20580 1.00 0.00 WATR +ATOM 1893 HT HOH 461 5.77925 -12.771 2.20580 1.00 0.00 WATR +ATOM 1894 HT HOH 461 4.26535 -12.771 2.20580 1.00 0.00 WATR +ATOM 1895 OT HOH 462 7.48551 -10.894 2.20580 1.00 0.00 WATR +ATOM 1896 HT HOH 462 8.24246 -10.308 2.20580 1.00 0.00 WATR +ATOM 1897 HT HOH 462 6.72856 -10.308 2.20580 1.00 0.00 WATR +ATOM 1898 OT HOH 463 7.48551 -13.357 4.66901 1.00 0.00 WATR +ATOM 1899 HT HOH 463 8.24246 -12.771 4.66901 1.00 0.00 WATR +ATOM 1900 HT HOH 463 6.72856 -12.771 4.66901 1.00 0.00 WATR +ATOM 1901 OT HOH 464 5.02230 -10.894 4.66901 1.00 0.00 WATR +ATOM 1902 HT HOH 464 5.77925 -10.308 4.66901 1.00 0.00 WATR +ATOM 1903 HT HOH 464 4.26535 -10.308 4.66901 1.00 0.00 WATR +ATOM 1904 OT HOH 465 5.02230 -13.357 7.13221 1.00 0.00 WATR +ATOM 1905 HT HOH 465 5.77925 -12.771 7.13221 1.00 0.00 WATR +ATOM 1906 HT HOH 465 4.26535 -12.771 7.13221 1.00 0.00 WATR +ATOM 1907 OT HOH 466 7.48551 -10.894 7.13221 1.00 0.00 WATR +ATOM 1908 HT HOH 466 8.24246 -10.308 7.13221 1.00 0.00 WATR +ATOM 1909 HT HOH 466 6.72856 -10.308 7.13221 1.00 0.00 WATR +ATOM 1910 OT HOH 467 7.48551 -13.357 9.59542 1.00 0.00 WATR +ATOM 1911 HT HOH 467 8.24246 -12.771 9.59542 1.00 0.00 WATR +ATOM 1912 HT HOH 467 6.72856 -12.771 9.59542 1.00 0.00 WATR +ATOM 1913 OT HOH 468 5.02230 -10.894 9.59542 1.00 0.00 WATR +ATOM 1914 HT HOH 468 5.77925 -10.308 9.59542 1.00 0.00 WATR +ATOM 1915 HT HOH 468 4.26535 -10.308 9.59542 1.00 0.00 WATR +ATOM 1916 OT HOH 469 5.02230 -8.4312 -12.573 1.00 0.00 WATR +ATOM 1917 HT HOH 469 5.77925 -7.8453 -12.573 1.00 0.00 WATR +ATOM 1918 HT HOH 469 4.26535 -7.8453 -12.573 1.00 0.00 WATR +ATOM 1919 OT HOH 470 7.48551 -8.4312 -10.110 1.00 0.00 WATR +ATOM 1920 HT HOH 470 8.24246 -7.8453 -10.110 1.00 0.00 WATR +ATOM 1921 HT HOH 470 6.72856 -7.8453 -10.110 1.00 0.00 WATR +ATOM 1922 OT HOH 471 5.02230 -5.9680 -10.110 1.00 0.00 WATR +ATOM 1923 HT HOH 471 5.77925 -5.3821 -10.110 1.00 0.00 WATR +ATOM 1924 HT HOH 471 4.26535 -5.3821 -10.110 1.00 0.00 WATR +ATOM 1925 OT HOH 472 5.02230 -8.4312 -7.6470 1.00 0.00 WATR +ATOM 1926 HT HOH 472 5.77925 -7.8453 -7.6470 1.00 0.00 WATR +ATOM 1927 HT HOH 472 4.26535 -7.8453 -7.6470 1.00 0.00 WATR +ATOM 1928 OT HOH 473 7.48551 -8.4312 9.59542 1.00 0.00 WATR +ATOM 1929 HT HOH 473 8.24246 -7.8453 9.59542 1.00 0.00 WATR +ATOM 1930 HT HOH 473 6.72856 -7.8453 9.59542 1.00 0.00 WATR +ATOM 1931 OT HOH 474 5.02230 -1.0416 9.59542 1.00 0.00 WATR +ATOM 1932 HT HOH 474 5.77925 -0.4557 9.59542 1.00 0.00 WATR +ATOM 1933 HT HOH 474 4.26535 -0.4557 9.59542 1.00 0.00 WATR +ATOM 1934 OT HOH 475 5.02230 1.42160 -12.573 1.00 0.00 WATR +ATOM 1935 HT HOH 475 5.77925 2.00748 -12.573 1.00 0.00 WATR +ATOM 1936 HT HOH 475 4.26535 2.00748 -12.573 1.00 0.00 WATR +ATOM 1937 OT HOH 476 7.48551 3.88480 -12.573 1.00 0.00 WATR +ATOM 1938 HT HOH 476 8.24246 4.47069 -12.573 1.00 0.00 WATR +ATOM 1939 HT HOH 476 6.72856 4.47069 -12.573 1.00 0.00 WATR +ATOM 1940 OT HOH 477 7.48551 1.42160 9.59542 1.00 0.00 WATR +ATOM 1941 HT HOH 477 8.24246 2.00748 9.59542 1.00 0.00 WATR +ATOM 1942 HT HOH 477 6.72856 2.00748 9.59542 1.00 0.00 WATR +ATOM 1943 OT HOH 478 5.02230 6.34801 -12.573 1.00 0.00 WATR +ATOM 1944 HT HOH 478 5.77925 6.93389 -12.573 1.00 0.00 WATR +ATOM 1945 HT HOH 478 4.26535 6.93389 -12.573 1.00 0.00 WATR +ATOM 1946 OT HOH 479 7.48551 8.81121 -12.573 1.00 0.00 WATR +ATOM 1947 HT HOH 479 8.24246 9.39710 -12.573 1.00 0.00 WATR +ATOM 1948 HT HOH 479 6.72856 9.39710 -12.573 1.00 0.00 WATR +ATOM 1949 OT HOH 480 7.48551 6.34801 -10.110 1.00 0.00 WATR +ATOM 1950 HT HOH 480 8.24246 6.93389 -10.110 1.00 0.00 WATR +ATOM 1951 HT HOH 480 6.72856 6.93389 -10.110 1.00 0.00 WATR +ATOM 1952 OT HOH 481 5.02230 8.81121 -10.110 1.00 0.00 WATR +ATOM 1953 HT HOH 481 5.77925 9.39710 -10.110 1.00 0.00 WATR +ATOM 1954 HT HOH 481 4.26535 9.39710 -10.110 1.00 0.00 WATR +ATOM 1955 OT HOH 482 7.48551 8.81121 -7.6470 1.00 0.00 WATR +ATOM 1956 HT HOH 482 8.24246 9.39710 -7.6470 1.00 0.00 WATR +ATOM 1957 HT HOH 482 6.72856 9.39710 -7.6470 1.00 0.00 WATR +ATOM 1958 OT HOH 483 7.48551 6.34801 9.59542 1.00 0.00 WATR +ATOM 1959 HT HOH 483 8.24246 6.93389 9.59542 1.00 0.00 WATR +ATOM 1960 HT HOH 483 6.72856 6.93389 9.59542 1.00 0.00 WATR +ATOM 1961 OT HOH 484 5.02230 8.81121 9.59542 1.00 0.00 WATR +ATOM 1962 HT HOH 484 5.77925 9.39710 9.59542 1.00 0.00 WATR +ATOM 1963 HT HOH 484 4.26535 9.39710 9.59542 1.00 0.00 WATR +ATOM 1964 OT HOH 485 5.02230 11.2744 -12.573 1.00 0.00 WATR +ATOM 1965 HT HOH 485 5.77925 11.8603 -12.573 1.00 0.00 WATR +ATOM 1966 HT HOH 485 4.26535 11.8603 -12.573 1.00 0.00 WATR +ATOM 1967 OT HOH 486 7.48551 13.7376 -12.573 1.00 0.00 WATR +ATOM 1968 HT HOH 486 8.24246 14.3235 -12.573 1.00 0.00 WATR +ATOM 1969 HT HOH 486 6.72856 14.3235 -12.573 1.00 0.00 WATR +ATOM 1970 OT HOH 487 7.48551 11.2744 -10.110 1.00 0.00 WATR +ATOM 1971 HT HOH 487 8.24246 11.8603 -10.110 1.00 0.00 WATR +ATOM 1972 HT HOH 487 6.72856 11.8603 -10.110 1.00 0.00 WATR +ATOM 1973 OT HOH 488 5.02230 13.7376 -10.110 1.00 0.00 WATR +ATOM 1974 HT HOH 488 5.77925 14.3235 -10.110 1.00 0.00 WATR +ATOM 1975 HT HOH 488 4.26535 14.3235 -10.110 1.00 0.00 WATR +ATOM 1976 OT HOH 489 5.02230 11.2744 -7.6470 1.00 0.00 WATR +ATOM 1977 HT HOH 489 5.77925 11.8603 -7.6470 1.00 0.00 WATR +ATOM 1978 HT HOH 489 4.26535 11.8603 -7.6470 1.00 0.00 WATR +ATOM 1979 OT HOH 490 7.48551 13.7376 -7.6470 1.00 0.00 WATR +ATOM 1980 HT HOH 490 8.24246 14.3235 -7.6470 1.00 0.00 WATR +ATOM 1981 HT HOH 490 6.72856 14.3235 -7.6470 1.00 0.00 WATR +ATOM 1982 OT HOH 491 7.48551 11.2744 -5.1838 1.00 0.00 WATR +ATOM 1983 HT HOH 491 8.24246 11.8603 -5.1838 1.00 0.00 WATR +ATOM 1984 HT HOH 491 6.72856 11.8603 -5.1838 1.00 0.00 WATR +ATOM 1985 OT HOH 492 5.02230 13.7376 -5.1838 1.00 0.00 WATR +ATOM 1986 HT HOH 492 5.77925 14.3235 -5.1838 1.00 0.00 WATR +ATOM 1987 HT HOH 492 4.26535 14.3235 -5.1838 1.00 0.00 WATR +ATOM 1988 OT HOH 493 5.02230 11.2744 -2.7206 1.00 0.00 WATR +ATOM 1989 HT HOH 493 5.77925 11.8603 -2.7206 1.00 0.00 WATR +ATOM 1990 HT HOH 493 4.26535 11.8603 -2.7206 1.00 0.00 WATR +ATOM 1991 OT HOH 494 7.48551 13.7376 -2.7206 1.00 0.00 WATR +ATOM 1992 HT HOH 494 8.24246 14.3235 -2.7206 1.00 0.00 WATR +ATOM 1993 HT HOH 494 6.72856 14.3235 -2.7206 1.00 0.00 WATR +ATOM 1994 OT HOH 495 7.48551 13.7376 2.20580 1.00 0.00 WATR +ATOM 1995 HT HOH 495 8.24246 14.3235 2.20580 1.00 0.00 WATR +ATOM 1996 HT HOH 495 6.72856 14.3235 2.20580 1.00 0.00 WATR +ATOM 1997 OT HOH 496 5.02230 13.7376 4.66901 1.00 0.00 WATR +ATOM 1998 HT HOH 496 5.77925 14.3235 4.66901 1.00 0.00 WATR +ATOM 1999 HT HOH 496 4.26535 14.3235 4.66901 1.00 0.00 WATR +ATOM 2000 OT HOH 497 7.48551 13.7376 7.13221 1.00 0.00 WATR +ATOM 2001 HT HOH 497 8.24246 14.3235 7.13221 1.00 0.00 WATR +ATOM 2002 HT HOH 497 6.72856 14.3235 7.13221 1.00 0.00 WATR +ATOM 2003 OT HOH 498 7.48551 11.2744 9.59542 1.00 0.00 WATR +ATOM 2004 HT HOH 498 8.24246 11.8603 9.59542 1.00 0.00 WATR +ATOM 2005 HT HOH 498 6.72856 11.8603 9.59542 1.00 0.00 WATR +ATOM 2006 OT HOH 499 5.02230 13.7376 9.59542 1.00 0.00 WATR +ATOM 2007 HT HOH 499 5.77925 14.3235 9.59542 1.00 0.00 WATR +ATOM 2008 HT HOH 499 4.26535 14.3235 9.59542 1.00 0.00 WATR +ATOM 2009 OT HOH 500 9.94871 -13.357 -12.573 1.00 0.00 WATR +ATOM 2010 HT HOH 500 10.7056 -12.771 -12.573 1.00 0.00 WATR +ATOM 2011 HT HOH 500 9.19176 -12.771 -12.573 1.00 0.00 WATR +ATOM 2012 OT HOH 501 12.4119 -10.894 -12.573 1.00 0.00 WATR +ATOM 2013 HT HOH 501 13.1688 -10.308 -12.573 1.00 0.00 WATR +ATOM 2014 HT HOH 501 11.6549 -10.308 -12.573 1.00 0.00 WATR +ATOM 2015 OT HOH 502 12.4119 -13.357 -10.110 1.00 0.00 WATR +ATOM 2016 HT HOH 502 13.1688 -12.771 -10.110 1.00 0.00 WATR +ATOM 2017 HT HOH 502 11.6549 -12.771 -10.110 1.00 0.00 WATR +ATOM 2018 OT HOH 503 9.94871 -10.894 -10.110 1.00 0.00 WATR +ATOM 2019 HT HOH 503 10.7056 -10.308 -10.110 1.00 0.00 WATR +ATOM 2020 HT HOH 503 9.19176 -10.308 -10.110 1.00 0.00 WATR +ATOM 2021 OT HOH 504 9.94871 -13.357 -7.6470 1.00 0.00 WATR +ATOM 2022 HT HOH 504 10.7056 -12.771 -7.6470 1.00 0.00 WATR +ATOM 2023 HT HOH 504 9.19176 -12.771 -7.6470 1.00 0.00 WATR +ATOM 2024 OT HOH 505 12.4119 -10.894 -7.6470 1.00 0.00 WATR +ATOM 2025 HT HOH 505 13.1688 -10.308 -7.6470 1.00 0.00 WATR +ATOM 2026 HT HOH 505 11.6549 -10.308 -7.6470 1.00 0.00 WATR +ATOM 2027 OT HOH 506 12.4119 -13.357 -5.1838 1.00 0.00 WATR +ATOM 2028 HT HOH 506 13.1688 -12.771 -5.1838 1.00 0.00 WATR +ATOM 2029 HT HOH 506 11.6549 -12.771 -5.1838 1.00 0.00 WATR +ATOM 2030 OT HOH 507 9.94871 -10.894 -5.1838 1.00 0.00 WATR +ATOM 2031 HT HOH 507 10.7056 -10.308 -5.1838 1.00 0.00 WATR +ATOM 2032 HT HOH 507 9.19176 -10.308 -5.1838 1.00 0.00 WATR +ATOM 2033 OT HOH 508 9.94871 -13.357 -2.7206 1.00 0.00 WATR +ATOM 2034 HT HOH 508 10.7056 -12.771 -2.7206 1.00 0.00 WATR +ATOM 2035 HT HOH 508 9.19176 -12.771 -2.7206 1.00 0.00 WATR +ATOM 2036 OT HOH 509 12.4119 -10.894 -2.7206 1.00 0.00 WATR +ATOM 2037 HT HOH 509 13.1688 -10.308 -2.7206 1.00 0.00 WATR +ATOM 2038 HT HOH 509 11.6549 -10.308 -2.7206 1.00 0.00 WATR +ATOM 2039 OT HOH 510 12.4119 -13.357 -0.2573 1.00 0.00 WATR +ATOM 2040 HT HOH 510 13.1688 -12.771 -0.2573 1.00 0.00 WATR +ATOM 2041 HT HOH 510 11.6549 -12.771 -0.2573 1.00 0.00 WATR +ATOM 2042 OT HOH 511 9.94871 -10.894 -0.2573 1.00 0.00 WATR +ATOM 2043 HT HOH 511 10.7056 -10.308 -0.2573 1.00 0.00 WATR +ATOM 2044 HT HOH 511 9.19176 -10.308 -0.2573 1.00 0.00 WATR +ATOM 2045 OT HOH 512 9.94871 -13.357 2.20580 1.00 0.00 WATR +ATOM 2046 HT HOH 512 10.7056 -12.771 2.20580 1.00 0.00 WATR +ATOM 2047 HT HOH 512 9.19176 -12.771 2.20580 1.00 0.00 WATR +ATOM 2048 OT HOH 513 12.4119 -10.894 2.20580 1.00 0.00 WATR +ATOM 2049 HT HOH 513 13.1688 -10.308 2.20580 1.00 0.00 WATR +ATOM 2050 HT HOH 513 11.6549 -10.308 2.20580 1.00 0.00 WATR +ATOM 2051 OT HOH 514 12.4119 -13.357 4.66901 1.00 0.00 WATR +ATOM 2052 HT HOH 514 13.1688 -12.771 4.66901 1.00 0.00 WATR +ATOM 2053 HT HOH 514 11.6549 -12.771 4.66901 1.00 0.00 WATR +ATOM 2054 OT HOH 515 9.94871 -10.894 4.66901 1.00 0.00 WATR +ATOM 2055 HT HOH 515 10.7056 -10.308 4.66901 1.00 0.00 WATR +ATOM 2056 HT HOH 515 9.19176 -10.308 4.66901 1.00 0.00 WATR +ATOM 2057 OT HOH 516 9.94871 -13.357 7.13221 1.00 0.00 WATR +ATOM 2058 HT HOH 516 10.7056 -12.771 7.13221 1.00 0.00 WATR +ATOM 2059 HT HOH 516 9.19176 -12.771 7.13221 1.00 0.00 WATR +ATOM 2060 OT HOH 517 12.4119 -10.894 7.13221 1.00 0.00 WATR +ATOM 2061 HT HOH 517 13.1688 -10.308 7.13221 1.00 0.00 WATR +ATOM 2062 HT HOH 517 11.6549 -10.308 7.13221 1.00 0.00 WATR +ATOM 2063 OT HOH 518 12.4119 -13.357 9.59542 1.00 0.00 WATR +ATOM 2064 HT HOH 518 13.1688 -12.771 9.59542 1.00 0.00 WATR +ATOM 2065 HT HOH 518 11.6549 -12.771 9.59542 1.00 0.00 WATR +ATOM 2066 OT HOH 519 9.94871 -10.894 9.59542 1.00 0.00 WATR +ATOM 2067 HT HOH 519 10.7056 -10.308 9.59542 1.00 0.00 WATR +ATOM 2068 HT HOH 519 9.19176 -10.308 9.59542 1.00 0.00 WATR +ATOM 2069 OT HOH 520 9.94871 -8.4312 -12.573 1.00 0.00 WATR +ATOM 2070 HT HOH 520 10.7056 -7.8453 -12.573 1.00 0.00 WATR +ATOM 2071 HT HOH 520 9.19176 -7.8453 -12.573 1.00 0.00 WATR +ATOM 2072 OT HOH 521 12.4119 -5.9680 -12.573 1.00 0.00 WATR +ATOM 2073 HT HOH 521 13.1688 -5.3821 -12.573 1.00 0.00 WATR +ATOM 2074 HT HOH 521 11.6549 -5.3821 -12.573 1.00 0.00 WATR +ATOM 2075 OT HOH 522 12.4119 -8.4312 -10.110 1.00 0.00 WATR +ATOM 2076 HT HOH 522 13.1688 -7.8453 -10.110 1.00 0.00 WATR +ATOM 2077 HT HOH 522 11.6549 -7.8453 -10.110 1.00 0.00 WATR +ATOM 2078 OT HOH 523 9.94871 -5.9680 -10.110 1.00 0.00 WATR +ATOM 2079 HT HOH 523 10.7056 -5.3821 -10.110 1.00 0.00 WATR +ATOM 2080 HT HOH 523 9.19176 -5.3821 -10.110 1.00 0.00 WATR +ATOM 2081 OT HOH 524 9.94871 -8.4312 -7.6470 1.00 0.00 WATR +ATOM 2082 HT HOH 524 10.7056 -7.8453 -7.6470 1.00 0.00 WATR +ATOM 2083 HT HOH 524 9.19176 -7.8453 -7.6470 1.00 0.00 WATR +ATOM 2084 OT HOH 525 12.4119 -5.9680 -7.6470 1.00 0.00 WATR +ATOM 2085 HT HOH 525 13.1688 -5.3821 -7.6470 1.00 0.00 WATR +ATOM 2086 HT HOH 525 11.6549 -5.3821 -7.6470 1.00 0.00 WATR +ATOM 2087 OT HOH 526 12.4119 -8.4312 -5.1838 1.00 0.00 WATR +ATOM 2088 HT HOH 526 13.1688 -7.8453 -5.1838 1.00 0.00 WATR +ATOM 2089 HT HOH 526 11.6549 -7.8453 -5.1838 1.00 0.00 WATR +ATOM 2090 OT HOH 527 12.4119 -8.4312 9.59542 1.00 0.00 WATR +ATOM 2091 HT HOH 527 13.1688 -7.8453 9.59542 1.00 0.00 WATR +ATOM 2092 HT HOH 527 11.6549 -7.8453 9.59542 1.00 0.00 WATR +ATOM 2093 OT HOH 528 9.94871 -5.9680 9.59542 1.00 0.00 WATR +ATOM 2094 HT HOH 528 10.7056 -5.3821 9.59542 1.00 0.00 WATR +ATOM 2095 HT HOH 528 9.19176 -5.3821 9.59542 1.00 0.00 WATR +ATOM 2096 OT HOH 529 9.94871 -3.5048 -12.573 1.00 0.00 WATR +ATOM 2097 HT HOH 529 10.7056 -2.9189 -12.573 1.00 0.00 WATR +ATOM 2098 HT HOH 529 9.19176 -2.9189 -12.573 1.00 0.00 WATR +ATOM 2099 OT HOH 530 12.4119 -1.0416 -12.573 1.00 0.00 WATR +ATOM 2100 HT HOH 530 13.1688 -0.4557 -12.573 1.00 0.00 WATR +ATOM 2101 HT HOH 530 11.6549 -0.4557 -12.573 1.00 0.00 WATR +ATOM 2102 OT HOH 531 12.4119 -3.5048 -10.110 1.00 0.00 WATR +ATOM 2103 HT HOH 531 13.1688 -2.9189 -10.110 1.00 0.00 WATR +ATOM 2104 HT HOH 531 11.6549 -2.9189 -10.110 1.00 0.00 WATR +ATOM 2105 OT HOH 532 9.94871 1.42160 -12.573 1.00 0.00 WATR +ATOM 2106 HT HOH 532 10.7056 2.00748 -12.573 1.00 0.00 WATR +ATOM 2107 HT HOH 532 9.19176 2.00748 -12.573 1.00 0.00 WATR +ATOM 2108 OT HOH 533 12.4119 3.88480 -12.573 1.00 0.00 WATR +ATOM 2109 HT HOH 533 13.1688 4.47069 -12.573 1.00 0.00 WATR +ATOM 2110 HT HOH 533 11.6549 4.47069 -12.573 1.00 0.00 WATR +ATOM 2111 OT HOH 534 12.4119 1.42160 -10.110 1.00 0.00 WATR +ATOM 2112 HT HOH 534 13.1688 2.00748 -10.110 1.00 0.00 WATR +ATOM 2113 HT HOH 534 11.6549 2.00748 -10.110 1.00 0.00 WATR +ATOM 2114 OT HOH 535 9.94871 3.88480 -10.110 1.00 0.00 WATR +ATOM 2115 HT HOH 535 10.7056 4.47069 -10.110 1.00 0.00 WATR +ATOM 2116 HT HOH 535 9.19176 4.47069 -10.110 1.00 0.00 WATR +ATOM 2117 OT HOH 536 12.4119 1.42160 9.59542 1.00 0.00 WATR +ATOM 2118 HT HOH 536 13.1688 2.00748 9.59542 1.00 0.00 WATR +ATOM 2119 HT HOH 536 11.6549 2.00748 9.59542 1.00 0.00 WATR +ATOM 2120 OT HOH 537 9.94871 3.88480 9.59542 1.00 0.00 WATR +ATOM 2121 HT HOH 537 10.7056 4.47069 9.59542 1.00 0.00 WATR +ATOM 2122 HT HOH 537 9.19176 4.47069 9.59542 1.00 0.00 WATR +ATOM 2123 OT HOH 538 9.94871 6.34801 -12.573 1.00 0.00 WATR +ATOM 2124 HT HOH 538 10.7056 6.93389 -12.573 1.00 0.00 WATR +ATOM 2125 HT HOH 538 9.19176 6.93389 -12.573 1.00 0.00 WATR +ATOM 2126 OT HOH 539 12.4119 8.81121 -12.573 1.00 0.00 WATR +ATOM 2127 HT HOH 539 13.1688 9.39710 -12.573 1.00 0.00 WATR +ATOM 2128 HT HOH 539 11.6549 9.39710 -12.573 1.00 0.00 WATR +ATOM 2129 OT HOH 540 12.4119 6.34801 -10.110 1.00 0.00 WATR +ATOM 2130 HT HOH 540 13.1688 6.93389 -10.110 1.00 0.00 WATR +ATOM 2131 HT HOH 540 11.6549 6.93389 -10.110 1.00 0.00 WATR +ATOM 2132 OT HOH 541 9.94871 8.81121 -10.110 1.00 0.00 WATR +ATOM 2133 HT HOH 541 10.7056 9.39710 -10.110 1.00 0.00 WATR +ATOM 2134 HT HOH 541 9.19176 9.39710 -10.110 1.00 0.00 WATR +ATOM 2135 OT HOH 542 12.4119 8.81121 -7.6470 1.00 0.00 WATR +ATOM 2136 HT HOH 542 13.1688 9.39710 -7.6470 1.00 0.00 WATR +ATOM 2137 HT HOH 542 11.6549 9.39710 -7.6470 1.00 0.00 WATR +ATOM 2138 OT HOH 543 12.4119 8.81121 -2.7206 1.00 0.00 WATR +ATOM 2139 HT HOH 543 13.1688 9.39710 -2.7206 1.00 0.00 WATR +ATOM 2140 HT HOH 543 11.6549 9.39710 -2.7206 1.00 0.00 WATR +ATOM 2141 OT HOH 544 12.4119 8.81121 2.20580 1.00 0.00 WATR +ATOM 2142 HT HOH 544 13.1688 9.39710 2.20580 1.00 0.00 WATR +ATOM 2143 HT HOH 544 11.6549 9.39710 2.20580 1.00 0.00 WATR +ATOM 2144 OT HOH 545 12.4119 8.81121 7.13221 1.00 0.00 WATR +ATOM 2145 HT HOH 545 13.1688 9.39710 7.13221 1.00 0.00 WATR +ATOM 2146 HT HOH 545 11.6549 9.39710 7.13221 1.00 0.00 WATR +ATOM 2147 OT HOH 546 12.4119 6.34801 9.59542 1.00 0.00 WATR +ATOM 2148 HT HOH 546 13.1688 6.93389 9.59542 1.00 0.00 WATR +ATOM 2149 HT HOH 546 11.6549 6.93389 9.59542 1.00 0.00 WATR +ATOM 2150 OT HOH 547 9.94871 8.81121 9.59542 1.00 0.00 WATR +ATOM 2151 HT HOH 547 10.7056 9.39710 9.59542 1.00 0.00 WATR +ATOM 2152 HT HOH 547 9.19176 9.39710 9.59542 1.00 0.00 WATR +ATOM 2153 OT HOH 548 9.94871 11.2744 -12.573 1.00 0.00 WATR +ATOM 2154 HT HOH 548 10.7056 11.8603 -12.573 1.00 0.00 WATR +ATOM 2155 HT HOH 548 9.19176 11.8603 -12.573 1.00 0.00 WATR +ATOM 2156 OT HOH 549 12.4119 13.7376 -12.573 1.00 0.00 WATR +ATOM 2157 HT HOH 549 13.1688 14.3235 -12.573 1.00 0.00 WATR +ATOM 2158 HT HOH 549 11.6549 14.3235 -12.573 1.00 0.00 WATR +ATOM 2159 OT HOH 550 12.4119 11.2744 -10.110 1.00 0.00 WATR +ATOM 2160 HT HOH 550 13.1688 11.8603 -10.110 1.00 0.00 WATR +ATOM 2161 HT HOH 550 11.6549 11.8603 -10.110 1.00 0.00 WATR +ATOM 2162 OT HOH 551 9.94871 13.7376 -10.110 1.00 0.00 WATR +ATOM 2163 HT HOH 551 10.7056 14.3235 -10.110 1.00 0.00 WATR +ATOM 2164 HT HOH 551 9.19176 14.3235 -10.110 1.00 0.00 WATR +ATOM 2165 OT HOH 552 9.94871 11.2744 -7.6470 1.00 0.00 WATR +ATOM 2166 HT HOH 552 10.7056 11.8603 -7.6470 1.00 0.00 WATR +ATOM 2167 HT HOH 552 9.19176 11.8603 -7.6470 1.00 0.00 WATR +ATOM 2168 OT HOH 553 12.4119 13.7376 -7.6470 1.00 0.00 WATR +ATOM 2169 HT HOH 553 13.1688 14.3235 -7.6470 1.00 0.00 WATR +ATOM 2170 HT HOH 553 11.6549 14.3235 -7.6470 1.00 0.00 WATR +ATOM 2171 OT HOH 554 12.4119 11.2744 -5.1838 1.00 0.00 WATR +ATOM 2172 HT HOH 554 13.1688 11.8603 -5.1838 1.00 0.00 WATR +ATOM 2173 HT HOH 554 11.6549 11.8603 -5.1838 1.00 0.00 WATR +ATOM 2174 OT HOH 555 9.94871 13.7376 -5.1838 1.00 0.00 WATR +ATOM 2175 HT HOH 555 10.7056 14.3235 -5.1838 1.00 0.00 WATR +ATOM 2176 HT HOH 555 9.19176 14.3235 -5.1838 1.00 0.00 WATR +ATOM 2177 OT HOH 556 12.4119 13.7376 -2.7206 1.00 0.00 WATR +ATOM 2178 HT HOH 556 13.1688 14.3235 -2.7206 1.00 0.00 WATR +ATOM 2179 HT HOH 556 11.6549 14.3235 -2.7206 1.00 0.00 WATR +ATOM 2180 OT HOH 557 12.4119 11.2744 -0.2573 1.00 0.00 WATR +ATOM 2181 HT HOH 557 13.1688 11.8603 -0.2573 1.00 0.00 WATR +ATOM 2182 HT HOH 557 11.6549 11.8603 -0.2573 1.00 0.00 WATR +ATOM 2183 OT HOH 558 9.94871 13.7376 -0.2573 1.00 0.00 WATR +ATOM 2184 HT HOH 558 10.7056 14.3235 -0.2573 1.00 0.00 WATR +ATOM 2185 HT HOH 558 9.19176 14.3235 -0.2573 1.00 0.00 WATR +ATOM 2186 OT HOH 559 12.4119 13.7376 2.20580 1.00 0.00 WATR +ATOM 2187 HT HOH 559 13.1688 14.3235 2.20580 1.00 0.00 WATR +ATOM 2188 HT HOH 559 11.6549 14.3235 2.20580 1.00 0.00 WATR +ATOM 2189 OT HOH 560 12.4119 11.2744 4.66901 1.00 0.00 WATR +ATOM 2190 HT HOH 560 13.1688 11.8603 4.66901 1.00 0.00 WATR +ATOM 2191 HT HOH 560 11.6549 11.8603 4.66901 1.00 0.00 WATR +ATOM 2192 OT HOH 561 9.94871 13.7376 4.66901 1.00 0.00 WATR +ATOM 2193 HT HOH 561 10.7056 14.3235 4.66901 1.00 0.00 WATR +ATOM 2194 HT HOH 561 9.19176 14.3235 4.66901 1.00 0.00 WATR +ATOM 2195 OT HOH 562 9.94871 11.2744 7.13221 1.00 0.00 WATR +ATOM 2196 HT HOH 562 10.7056 11.8603 7.13221 1.00 0.00 WATR +ATOM 2197 HT HOH 562 9.19176 11.8603 7.13221 1.00 0.00 WATR +ATOM 2198 OT HOH 563 12.4119 13.7376 7.13221 1.00 0.00 WATR +ATOM 2199 HT HOH 563 13.1688 14.3235 7.13221 1.00 0.00 WATR +ATOM 2200 HT HOH 563 11.6549 14.3235 7.13221 1.00 0.00 WATR +ATOM 2201 OT HOH 564 12.4119 11.2744 9.59542 1.00 0.00 WATR +ATOM 2202 HT HOH 564 13.1688 11.8603 9.59542 1.00 0.00 WATR +ATOM 2203 HT HOH 564 11.6549 11.8603 9.59542 1.00 0.00 WATR +ATOM 2204 OT HOH 565 9.94871 13.7376 9.59542 1.00 0.00 WATR +ATOM 2205 HT HOH 565 10.7056 14.3235 9.59542 1.00 0.00 WATR +ATOM 2206 HT HOH 565 9.19176 14.3235 9.59542 1.00 0.00 WATR +ATOM 2207 OT HOH 566 14.8751 -13.357 -12.573 1.00 0.00 WATR +ATOM 2208 HT HOH 566 15.6320 -12.771 -12.573 1.00 0.00 WATR +ATOM 2209 HT HOH 566 14.1181 -12.771 -12.573 1.00 0.00 WATR +ATOM 2210 OT HOH 567 17.3383 -10.894 -12.573 1.00 0.00 WATR +ATOM 2211 HT HOH 567 18.0952 -10.308 -12.573 1.00 0.00 WATR +ATOM 2212 HT HOH 567 16.5813 -10.308 -12.573 1.00 0.00 WATR +ATOM 2213 OT HOH 568 17.3383 -13.357 -10.110 1.00 0.00 WATR +ATOM 2214 HT HOH 568 18.0952 -12.771 -10.110 1.00 0.00 WATR +ATOM 2215 HT HOH 568 16.5813 -12.771 -10.110 1.00 0.00 WATR +ATOM 2216 OT HOH 569 14.8751 -10.894 -10.110 1.00 0.00 WATR +ATOM 2217 HT HOH 569 15.6320 -10.308 -10.110 1.00 0.00 WATR +ATOM 2218 HT HOH 569 14.1181 -10.308 -10.110 1.00 0.00 WATR +ATOM 2219 OT HOH 570 14.8751 -13.357 -7.6470 1.00 0.00 WATR +ATOM 2220 HT HOH 570 15.6320 -12.771 -7.6470 1.00 0.00 WATR +ATOM 2221 HT HOH 570 14.1181 -12.771 -7.6470 1.00 0.00 WATR +ATOM 2222 OT HOH 571 17.3383 -10.894 -7.6470 1.00 0.00 WATR +ATOM 2223 HT HOH 571 18.0952 -10.308 -7.6470 1.00 0.00 WATR +ATOM 2224 HT HOH 571 16.5813 -10.308 -7.6470 1.00 0.00 WATR +ATOM 2225 OT HOH 572 17.3383 -13.357 -5.1838 1.00 0.00 WATR +ATOM 2226 HT HOH 572 18.0952 -12.771 -5.1838 1.00 0.00 WATR +ATOM 2227 HT HOH 572 16.5813 -12.771 -5.1838 1.00 0.00 WATR +ATOM 2228 OT HOH 573 14.8751 -10.894 -5.1838 1.00 0.00 WATR +ATOM 2229 HT HOH 573 15.6320 -10.308 -5.1838 1.00 0.00 WATR +ATOM 2230 HT HOH 573 14.1181 -10.308 -5.1838 1.00 0.00 WATR +ATOM 2231 OT HOH 574 14.8751 -13.357 -2.7206 1.00 0.00 WATR +ATOM 2232 HT HOH 574 15.6320 -12.771 -2.7206 1.00 0.00 WATR +ATOM 2233 HT HOH 574 14.1181 -12.771 -2.7206 1.00 0.00 WATR +ATOM 2234 OT HOH 575 17.3383 -10.894 -2.7206 1.00 0.00 WATR +ATOM 2235 HT HOH 575 18.0952 -10.308 -2.7206 1.00 0.00 WATR +ATOM 2236 HT HOH 575 16.5813 -10.308 -2.7206 1.00 0.00 WATR +ATOM 2237 OT HOH 576 17.3383 -13.357 -0.2573 1.00 0.00 WATR +ATOM 2238 HT HOH 576 18.0952 -12.771 -0.2573 1.00 0.00 WATR +ATOM 2239 HT HOH 576 16.5813 -12.771 -0.2573 1.00 0.00 WATR +ATOM 2240 OT HOH 577 14.8751 -10.894 -0.2573 1.00 0.00 WATR +ATOM 2241 HT HOH 577 15.6320 -10.308 -0.2573 1.00 0.00 WATR +ATOM 2242 HT HOH 577 14.1181 -10.308 -0.2573 1.00 0.00 WATR +ATOM 2243 OT HOH 578 14.8751 -13.357 2.20580 1.00 0.00 WATR +ATOM 2244 HT HOH 578 15.6320 -12.771 2.20580 1.00 0.00 WATR +ATOM 2245 HT HOH 578 14.1181 -12.771 2.20580 1.00 0.00 WATR +ATOM 2246 OT HOH 579 17.3383 -10.894 2.20580 1.00 0.00 WATR +ATOM 2247 HT HOH 579 18.0952 -10.308 2.20580 1.00 0.00 WATR +ATOM 2248 HT HOH 579 16.5813 -10.308 2.20580 1.00 0.00 WATR +ATOM 2249 OT HOH 580 17.3383 -13.357 4.66901 1.00 0.00 WATR +ATOM 2250 HT HOH 580 18.0952 -12.771 4.66901 1.00 0.00 WATR +ATOM 2251 HT HOH 580 16.5813 -12.771 4.66901 1.00 0.00 WATR +ATOM 2252 OT HOH 581 14.8751 -10.894 4.66901 1.00 0.00 WATR +ATOM 2253 HT HOH 581 15.6320 -10.308 4.66901 1.00 0.00 WATR +ATOM 2254 HT HOH 581 14.1181 -10.308 4.66901 1.00 0.00 WATR +ATOM 2255 OT HOH 582 14.8751 -13.357 7.13221 1.00 0.00 WATR +ATOM 2256 HT HOH 582 15.6320 -12.771 7.13221 1.00 0.00 WATR +ATOM 2257 HT HOH 582 14.1181 -12.771 7.13221 1.00 0.00 WATR +ATOM 2258 OT HOH 583 17.3383 -10.894 7.13221 1.00 0.00 WATR +ATOM 2259 HT HOH 583 18.0952 -10.308 7.13221 1.00 0.00 WATR +ATOM 2260 HT HOH 583 16.5813 -10.308 7.13221 1.00 0.00 WATR +ATOM 2261 OT HOH 584 17.3383 -13.357 9.59542 1.00 0.00 WATR +ATOM 2262 HT HOH 584 18.0952 -12.771 9.59542 1.00 0.00 WATR +ATOM 2263 HT HOH 584 16.5813 -12.771 9.59542 1.00 0.00 WATR +ATOM 2264 OT HOH 585 14.8751 -10.894 9.59542 1.00 0.00 WATR +ATOM 2265 HT HOH 585 15.6320 -10.308 9.59542 1.00 0.00 WATR +ATOM 2266 HT HOH 585 14.1181 -10.308 9.59542 1.00 0.00 WATR +ATOM 2267 OT HOH 586 14.8751 -8.4312 -12.573 1.00 0.00 WATR +ATOM 2268 HT HOH 586 15.6320 -7.8453 -12.573 1.00 0.00 WATR +ATOM 2269 HT HOH 586 14.1181 -7.8453 -12.573 1.00 0.00 WATR +ATOM 2270 OT HOH 587 17.3383 -5.9680 -12.573 1.00 0.00 WATR +ATOM 2271 HT HOH 587 18.0952 -5.3821 -12.573 1.00 0.00 WATR +ATOM 2272 HT HOH 587 16.5813 -5.3821 -12.573 1.00 0.00 WATR +ATOM 2273 OT HOH 588 17.3383 -8.4312 -10.110 1.00 0.00 WATR +ATOM 2274 HT HOH 588 18.0952 -7.8453 -10.110 1.00 0.00 WATR +ATOM 2275 HT HOH 588 16.5813 -7.8453 -10.110 1.00 0.00 WATR +ATOM 2276 OT HOH 589 14.8751 -5.9680 -10.110 1.00 0.00 WATR +ATOM 2277 HT HOH 589 15.6320 -5.3821 -10.110 1.00 0.00 WATR +ATOM 2278 HT HOH 589 14.1181 -5.3821 -10.110 1.00 0.00 WATR +ATOM 2279 OT HOH 590 14.8751 -8.4312 -7.6470 1.00 0.00 WATR +ATOM 2280 HT HOH 590 15.6320 -7.8453 -7.6470 1.00 0.00 WATR +ATOM 2281 HT HOH 590 14.1181 -7.8453 -7.6470 1.00 0.00 WATR +ATOM 2282 OT HOH 591 17.3383 -5.9680 -7.6470 1.00 0.00 WATR +ATOM 2283 HT HOH 591 18.0952 -5.3821 -7.6470 1.00 0.00 WATR +ATOM 2284 HT HOH 591 16.5813 -5.3821 -7.6470 1.00 0.00 WATR +ATOM 2285 OT HOH 592 17.3383 -8.4312 -5.1838 1.00 0.00 WATR +ATOM 2286 HT HOH 592 18.0952 -7.8453 -5.1838 1.00 0.00 WATR +ATOM 2287 HT HOH 592 16.5813 -7.8453 -5.1838 1.00 0.00 WATR +ATOM 2288 OT HOH 593 14.8751 -8.4312 -2.7206 1.00 0.00 WATR +ATOM 2289 HT HOH 593 15.6320 -7.8453 -2.7206 1.00 0.00 WATR +ATOM 2290 HT HOH 593 14.1181 -7.8453 -2.7206 1.00 0.00 WATR +ATOM 2291 OT HOH 594 17.3383 -8.4312 -0.2573 1.00 0.00 WATR +ATOM 2292 HT HOH 594 18.0952 -7.8453 -0.2573 1.00 0.00 WATR +ATOM 2293 HT HOH 594 16.5813 -7.8453 -0.2573 1.00 0.00 WATR +ATOM 2294 OT HOH 595 17.3383 -8.4312 4.66901 1.00 0.00 WATR +ATOM 2295 HT HOH 595 18.0952 -7.8453 4.66901 1.00 0.00 WATR +ATOM 2296 HT HOH 595 16.5813 -7.8453 4.66901 1.00 0.00 WATR +ATOM 2297 OT HOH 596 14.8751 -8.4312 7.13221 1.00 0.00 WATR +ATOM 2298 HT HOH 596 15.6320 -7.8453 7.13221 1.00 0.00 WATR +ATOM 2299 HT HOH 596 14.1181 -7.8453 7.13221 1.00 0.00 WATR +ATOM 2300 OT HOH 597 17.3383 -5.9680 7.13221 1.00 0.00 WATR +ATOM 2301 HT HOH 597 18.0952 -5.3821 7.13221 1.00 0.00 WATR +ATOM 2302 HT HOH 597 16.5813 -5.3821 7.13221 1.00 0.00 WATR +ATOM 2303 OT HOH 598 17.3383 -8.4312 9.59542 1.00 0.00 WATR +ATOM 2304 HT HOH 598 18.0952 -7.8453 9.59542 1.00 0.00 WATR +ATOM 2305 HT HOH 598 16.5813 -7.8453 9.59542 1.00 0.00 WATR +ATOM 2306 OT HOH 599 14.8751 -5.9680 9.59542 1.00 0.00 WATR +ATOM 2307 HT HOH 599 15.6320 -5.3821 9.59542 1.00 0.00 WATR +ATOM 2308 HT HOH 599 14.1181 -5.3821 9.59542 1.00 0.00 WATR +ATOM 2309 OT HOH 600 14.8751 -3.5048 -12.573 1.00 0.00 WATR +ATOM 2310 HT HOH 600 15.6320 -2.9189 -12.573 1.00 0.00 WATR +ATOM 2311 HT HOH 600 14.1181 -2.9189 -12.573 1.00 0.00 WATR +ATOM 2312 OT HOH 601 17.3383 -1.0416 -12.573 1.00 0.00 WATR +ATOM 2313 HT HOH 601 18.0952 -0.4557 -12.573 1.00 0.00 WATR +ATOM 2314 HT HOH 601 16.5813 -0.4557 -12.573 1.00 0.00 WATR +ATOM 2315 OT HOH 602 17.3383 -3.5048 -10.110 1.00 0.00 WATR +ATOM 2316 HT HOH 602 18.0952 -2.9189 -10.110 1.00 0.00 WATR +ATOM 2317 HT HOH 602 16.5813 -2.9189 -10.110 1.00 0.00 WATR +ATOM 2318 OT HOH 603 14.8751 -1.0416 -10.110 1.00 0.00 WATR +ATOM 2319 HT HOH 603 15.6320 -0.4557 -10.110 1.00 0.00 WATR +ATOM 2320 HT HOH 603 14.1181 -0.4557 -10.110 1.00 0.00 WATR +ATOM 2321 OT HOH 604 14.8751 -3.5048 -7.6470 1.00 0.00 WATR +ATOM 2322 HT HOH 604 15.6320 -2.9189 -7.6470 1.00 0.00 WATR +ATOM 2323 HT HOH 604 14.1181 -2.9189 -7.6470 1.00 0.00 WATR +ATOM 2324 OT HOH 605 17.3383 -1.0416 -7.6470 1.00 0.00 WATR +ATOM 2325 HT HOH 605 18.0952 -0.4557 -7.6470 1.00 0.00 WATR +ATOM 2326 HT HOH 605 16.5813 -0.4557 -7.6470 1.00 0.00 WATR +ATOM 2327 OT HOH 606 14.8751 -1.0416 -5.1838 1.00 0.00 WATR +ATOM 2328 HT HOH 606 15.6320 -0.4557 -5.1838 1.00 0.00 WATR +ATOM 2329 HT HOH 606 14.1181 -0.4557 -5.1838 1.00 0.00 WATR +ATOM 2330 OT HOH 607 17.3383 -1.0416 -2.7206 1.00 0.00 WATR +ATOM 2331 HT HOH 607 18.0952 -0.4557 -2.7206 1.00 0.00 WATR +ATOM 2332 HT HOH 607 16.5813 -0.4557 -2.7206 1.00 0.00 WATR +ATOM 2333 OT HOH 608 17.3383 -1.0416 7.13221 1.00 0.00 WATR +ATOM 2334 HT HOH 608 18.0952 -0.4557 7.13221 1.00 0.00 WATR +ATOM 2335 HT HOH 608 16.5813 -0.4557 7.13221 1.00 0.00 WATR +ATOM 2336 OT HOH 609 17.3383 -3.5048 9.59542 1.00 0.00 WATR +ATOM 2337 HT HOH 609 18.0952 -2.9189 9.59542 1.00 0.00 WATR +ATOM 2338 HT HOH 609 16.5813 -2.9189 9.59542 1.00 0.00 WATR +ATOM 2339 OT HOH 610 14.8751 1.42160 -12.573 1.00 0.00 WATR +ATOM 2340 HT HOH 610 15.6320 2.00748 -12.573 1.00 0.00 WATR +ATOM 2341 HT HOH 610 14.1181 2.00748 -12.573 1.00 0.00 WATR +ATOM 2342 OT HOH 611 17.3383 3.88480 -12.573 1.00 0.00 WATR +ATOM 2343 HT HOH 611 18.0952 4.47069 -12.573 1.00 0.00 WATR +ATOM 2344 HT HOH 611 16.5813 4.47069 -12.573 1.00 0.00 WATR +ATOM 2345 OT HOH 612 17.3383 1.42160 -10.110 1.00 0.00 WATR +ATOM 2346 HT HOH 612 18.0952 2.00748 -10.110 1.00 0.00 WATR +ATOM 2347 HT HOH 612 16.5813 2.00748 -10.110 1.00 0.00 WATR +ATOM 2348 OT HOH 613 14.8751 3.88480 -10.110 1.00 0.00 WATR +ATOM 2349 HT HOH 613 15.6320 4.47069 -10.110 1.00 0.00 WATR +ATOM 2350 HT HOH 613 14.1181 4.47069 -10.110 1.00 0.00 WATR +ATOM 2351 OT HOH 614 14.8751 1.42160 -7.6470 1.00 0.00 WATR +ATOM 2352 HT HOH 614 15.6320 2.00748 -7.6470 1.00 0.00 WATR +ATOM 2353 HT HOH 614 14.1181 2.00748 -7.6470 1.00 0.00 WATR +ATOM 2354 OT HOH 615 17.3383 3.88480 -7.6470 1.00 0.00 WATR +ATOM 2355 HT HOH 615 18.0952 4.47069 -7.6470 1.00 0.00 WATR +ATOM 2356 HT HOH 615 16.5813 4.47069 -7.6470 1.00 0.00 WATR +ATOM 2357 OT HOH 616 17.3383 1.42160 -5.1838 1.00 0.00 WATR +ATOM 2358 HT HOH 616 18.0952 2.00748 -5.1838 1.00 0.00 WATR +ATOM 2359 HT HOH 616 16.5813 2.00748 -5.1838 1.00 0.00 WATR +ATOM 2360 OT HOH 617 17.3383 3.88480 -2.7206 1.00 0.00 WATR +ATOM 2361 HT HOH 617 18.0952 4.47069 -2.7206 1.00 0.00 WATR +ATOM 2362 HT HOH 617 16.5813 4.47069 -2.7206 1.00 0.00 WATR +ATOM 2363 OT HOH 618 17.3383 3.88480 2.20580 1.00 0.00 WATR +ATOM 2364 HT HOH 618 18.0952 4.47069 2.20580 1.00 0.00 WATR +ATOM 2365 HT HOH 618 16.5813 4.47069 2.20580 1.00 0.00 WATR +ATOM 2366 OT HOH 619 17.3383 3.88480 7.13221 1.00 0.00 WATR +ATOM 2367 HT HOH 619 18.0952 4.47069 7.13221 1.00 0.00 WATR +ATOM 2368 HT HOH 619 16.5813 4.47069 7.13221 1.00 0.00 WATR +ATOM 2369 OT HOH 620 17.3383 1.42160 9.59542 1.00 0.00 WATR +ATOM 2370 HT HOH 620 18.0952 2.00748 9.59542 1.00 0.00 WATR +ATOM 2371 HT HOH 620 16.5813 2.00748 9.59542 1.00 0.00 WATR +ATOM 2372 OT HOH 621 14.8751 3.88480 9.59542 1.00 0.00 WATR +ATOM 2373 HT HOH 621 15.6320 4.47069 9.59542 1.00 0.00 WATR +ATOM 2374 HT HOH 621 14.1181 4.47069 9.59542 1.00 0.00 WATR +ATOM 2375 OT HOH 622 14.8751 6.34801 -12.573 1.00 0.00 WATR +ATOM 2376 HT HOH 622 15.6320 6.93389 -12.573 1.00 0.00 WATR +ATOM 2377 HT HOH 622 14.1181 6.93389 -12.573 1.00 0.00 WATR +ATOM 2378 OT HOH 623 17.3383 8.81121 -12.573 1.00 0.00 WATR +ATOM 2379 HT HOH 623 18.0952 9.39710 -12.573 1.00 0.00 WATR +ATOM 2380 HT HOH 623 16.5813 9.39710 -12.573 1.00 0.00 WATR +ATOM 2381 OT HOH 624 17.3383 6.34801 -10.110 1.00 0.00 WATR +ATOM 2382 HT HOH 624 18.0952 6.93389 -10.110 1.00 0.00 WATR +ATOM 2383 HT HOH 624 16.5813 6.93389 -10.110 1.00 0.00 WATR +ATOM 2384 OT HOH 625 14.8751 8.81121 -10.110 1.00 0.00 WATR +ATOM 2385 HT HOH 625 15.6320 9.39710 -10.110 1.00 0.00 WATR +ATOM 2386 HT HOH 625 14.1181 9.39710 -10.110 1.00 0.00 WATR +ATOM 2387 OT HOH 626 14.8751 6.34801 -7.6470 1.00 0.00 WATR +ATOM 2388 HT HOH 626 15.6320 6.93389 -7.6470 1.00 0.00 WATR +ATOM 2389 HT HOH 626 14.1181 6.93389 -7.6470 1.00 0.00 WATR +ATOM 2390 OT HOH 627 17.3383 8.81121 -7.6470 1.00 0.00 WATR +ATOM 2391 HT HOH 627 18.0952 9.39710 -7.6470 1.00 0.00 WATR +ATOM 2392 HT HOH 627 16.5813 9.39710 -7.6470 1.00 0.00 WATR +ATOM 2393 OT HOH 628 17.3383 6.34801 -5.1838 1.00 0.00 WATR +ATOM 2394 HT HOH 628 18.0952 6.93389 -5.1838 1.00 0.00 WATR +ATOM 2395 HT HOH 628 16.5813 6.93389 -5.1838 1.00 0.00 WATR +ATOM 2396 OT HOH 629 14.8751 8.81121 -5.1838 1.00 0.00 WATR +ATOM 2397 HT HOH 629 15.6320 9.39710 -5.1838 1.00 0.00 WATR +ATOM 2398 HT HOH 629 14.1181 9.39710 -5.1838 1.00 0.00 WATR +ATOM 2399 OT HOH 630 14.8751 6.34801 -2.7206 1.00 0.00 WATR +ATOM 2400 HT HOH 630 15.6320 6.93389 -2.7206 1.00 0.00 WATR +ATOM 2401 HT HOH 630 14.1181 6.93389 -2.7206 1.00 0.00 WATR +ATOM 2402 OT HOH 631 17.3383 8.81121 -2.7206 1.00 0.00 WATR +ATOM 2403 HT HOH 631 18.0952 9.39710 -2.7206 1.00 0.00 WATR +ATOM 2404 HT HOH 631 16.5813 9.39710 -2.7206 1.00 0.00 WATR +ATOM 2405 OT HOH 632 17.3383 6.34801 -0.2573 1.00 0.00 WATR +ATOM 2406 HT HOH 632 18.0952 6.93389 -0.2573 1.00 0.00 WATR +ATOM 2407 HT HOH 632 16.5813 6.93389 -0.2573 1.00 0.00 WATR +ATOM 2408 OT HOH 633 14.8751 8.81121 -0.2573 1.00 0.00 WATR +ATOM 2409 HT HOH 633 15.6320 9.39710 -0.2573 1.00 0.00 WATR +ATOM 2410 HT HOH 633 14.1181 9.39710 -0.2573 1.00 0.00 WATR +ATOM 2411 OT HOH 634 17.3383 8.81121 2.20580 1.00 0.00 WATR +ATOM 2412 HT HOH 634 18.0952 9.39710 2.20580 1.00 0.00 WATR +ATOM 2413 HT HOH 634 16.5813 9.39710 2.20580 1.00 0.00 WATR +ATOM 2414 OT HOH 635 17.3383 6.34801 4.66901 1.00 0.00 WATR +ATOM 2415 HT HOH 635 18.0952 6.93389 4.66901 1.00 0.00 WATR +ATOM 2416 HT HOH 635 16.5813 6.93389 4.66901 1.00 0.00 WATR +ATOM 2417 OT HOH 636 14.8751 8.81121 4.66901 1.00 0.00 WATR +ATOM 2418 HT HOH 636 15.6320 9.39710 4.66901 1.00 0.00 WATR +ATOM 2419 HT HOH 636 14.1181 9.39710 4.66901 1.00 0.00 WATR +ATOM 2420 OT HOH 637 14.8751 6.34801 7.13221 1.00 0.00 WATR +ATOM 2421 HT HOH 637 15.6320 6.93389 7.13221 1.00 0.00 WATR +ATOM 2422 HT HOH 637 14.1181 6.93389 7.13221 1.00 0.00 WATR +ATOM 2423 OT HOH 638 17.3383 8.81121 7.13221 1.00 0.00 WATR +ATOM 2424 HT HOH 638 18.0952 9.39710 7.13221 1.00 0.00 WATR +ATOM 2425 HT HOH 638 16.5813 9.39710 7.13221 1.00 0.00 WATR +ATOM 2426 OT HOH 639 17.3383 6.34801 9.59542 1.00 0.00 WATR +ATOM 2427 HT HOH 639 18.0952 6.93389 9.59542 1.00 0.00 WATR +ATOM 2428 HT HOH 639 16.5813 6.93389 9.59542 1.00 0.00 WATR +ATOM 2429 OT HOH 640 14.8751 8.81121 9.59542 1.00 0.00 WATR +ATOM 2430 HT HOH 640 15.6320 9.39710 9.59542 1.00 0.00 WATR +ATOM 2431 HT HOH 640 14.1181 9.39710 9.59542 1.00 0.00 WATR +ATOM 2432 OT HOH 641 14.8751 11.2744 -12.573 1.00 0.00 WATR +ATOM 2433 HT HOH 641 15.6320 11.8603 -12.573 1.00 0.00 WATR +ATOM 2434 HT HOH 641 14.1181 11.8603 -12.573 1.00 0.00 WATR +ATOM 2435 OT HOH 642 17.3383 13.7376 -12.573 1.00 0.00 WATR +ATOM 2436 HT HOH 642 18.0952 14.3235 -12.573 1.00 0.00 WATR +ATOM 2437 HT HOH 642 16.5813 14.3235 -12.573 1.00 0.00 WATR +ATOM 2438 OT HOH 643 17.3383 11.2744 -10.110 1.00 0.00 WATR +ATOM 2439 HT HOH 643 18.0952 11.8603 -10.110 1.00 0.00 WATR +ATOM 2440 HT HOH 643 16.5813 11.8603 -10.110 1.00 0.00 WATR +ATOM 2441 OT HOH 644 14.8751 13.7376 -10.110 1.00 0.00 WATR +ATOM 2442 HT HOH 644 15.6320 14.3235 -10.110 1.00 0.00 WATR +ATOM 2443 HT HOH 644 14.1181 14.3235 -10.110 1.00 0.00 WATR +ATOM 2444 OT HOH 645 14.8751 11.2744 -7.6470 1.00 0.00 WATR +ATOM 2445 HT HOH 645 15.6320 11.8603 -7.6470 1.00 0.00 WATR +ATOM 2446 HT HOH 645 14.1181 11.8603 -7.6470 1.00 0.00 WATR +ATOM 2447 OT HOH 646 17.3383 13.7376 -7.6470 1.00 0.00 WATR +ATOM 2448 HT HOH 646 18.0952 14.3235 -7.6470 1.00 0.00 WATR +ATOM 2449 HT HOH 646 16.5813 14.3235 -7.6470 1.00 0.00 WATR +ATOM 2450 OT HOH 647 17.3383 11.2744 -5.1838 1.00 0.00 WATR +ATOM 2451 HT HOH 647 18.0952 11.8603 -5.1838 1.00 0.00 WATR +ATOM 2452 HT HOH 647 16.5813 11.8603 -5.1838 1.00 0.00 WATR +ATOM 2453 OT HOH 648 14.8751 13.7376 -5.1838 1.00 0.00 WATR +ATOM 2454 HT HOH 648 15.6320 14.3235 -5.1838 1.00 0.00 WATR +ATOM 2455 HT HOH 648 14.1181 14.3235 -5.1838 1.00 0.00 WATR +ATOM 2456 OT HOH 649 14.8751 11.2744 -2.7206 1.00 0.00 WATR +ATOM 2457 HT HOH 649 15.6320 11.8603 -2.7206 1.00 0.00 WATR +ATOM 2458 HT HOH 649 14.1181 11.8603 -2.7206 1.00 0.00 WATR +ATOM 2459 OT HOH 650 17.3383 13.7376 -2.7206 1.00 0.00 WATR +ATOM 2460 HT HOH 650 18.0952 14.3235 -2.7206 1.00 0.00 WATR +ATOM 2461 HT HOH 650 16.5813 14.3235 -2.7206 1.00 0.00 WATR +ATOM 2462 OT HOH 651 17.3383 11.2744 -0.2573 1.00 0.00 WATR +ATOM 2463 HT HOH 651 18.0952 11.8603 -0.2573 1.00 0.00 WATR +ATOM 2464 HT HOH 651 16.5813 11.8603 -0.2573 1.00 0.00 WATR +ATOM 2465 OT HOH 652 14.8751 13.7376 -0.2573 1.00 0.00 WATR +ATOM 2466 HT HOH 652 15.6320 14.3235 -0.2573 1.00 0.00 WATR +ATOM 2467 HT HOH 652 14.1181 14.3235 -0.2573 1.00 0.00 WATR +ATOM 2468 OT HOH 653 14.8751 11.2744 2.20580 1.00 0.00 WATR +ATOM 2469 HT HOH 653 15.6320 11.8603 2.20580 1.00 0.00 WATR +ATOM 2470 HT HOH 653 14.1181 11.8603 2.20580 1.00 0.00 WATR +ATOM 2471 OT HOH 654 17.3383 13.7376 2.20580 1.00 0.00 WATR +ATOM 2472 HT HOH 654 18.0952 14.3235 2.20580 1.00 0.00 WATR +ATOM 2473 HT HOH 654 16.5813 14.3235 2.20580 1.00 0.00 WATR +ATOM 2474 OT HOH 655 17.3383 11.2744 4.66901 1.00 0.00 WATR +ATOM 2475 HT HOH 655 18.0952 11.8603 4.66901 1.00 0.00 WATR +ATOM 2476 HT HOH 655 16.5813 11.8603 4.66901 1.00 0.00 WATR +ATOM 2477 OT HOH 656 14.8751 13.7376 4.66901 1.00 0.00 WATR +ATOM 2478 HT HOH 656 15.6320 14.3235 4.66901 1.00 0.00 WATR +ATOM 2479 HT HOH 656 14.1181 14.3235 4.66901 1.00 0.00 WATR +ATOM 2480 OT HOH 657 14.8751 11.2744 7.13221 1.00 0.00 WATR +ATOM 2481 HT HOH 657 15.6320 11.8603 7.13221 1.00 0.00 WATR +ATOM 2482 HT HOH 657 14.1181 11.8603 7.13221 1.00 0.00 WATR +ATOM 2483 OT HOH 658 17.3383 13.7376 7.13221 1.00 0.00 WATR +ATOM 2484 HT HOH 658 18.0952 14.3235 7.13221 1.00 0.00 WATR +ATOM 2485 HT HOH 658 16.5813 14.3235 7.13221 1.00 0.00 WATR +ATOM 2486 OT HOH 659 17.3383 11.2744 9.59542 1.00 0.00 WATR +ATOM 2487 HT HOH 659 18.0952 11.8603 9.59542 1.00 0.00 WATR +ATOM 2488 HT HOH 659 16.5813 11.8603 9.59542 1.00 0.00 WATR +ATOM 2489 OT HOH 660 14.8751 13.7376 9.59542 1.00 0.00 WATR +ATOM 2490 HT HOH 660 15.6320 14.3235 9.59542 1.00 0.00 WATR +ATOM 2491 HT HOH 660 14.1181 14.3235 9.59542 1.00 0.00 WATR +ATOM 2492 OT HOH 661 19.8015 -13.357 -12.573 1.00 0.00 WATR +ATOM 2493 HT HOH 661 20.5584 -12.771 -12.573 1.00 0.00 WATR +ATOM 2494 HT HOH 661 19.0445 -12.771 -12.573 1.00 0.00 WATR +ATOM 2495 OT HOH 662 22.2647 -10.894 -12.573 1.00 0.00 WATR +ATOM 2496 HT HOH 662 23.0216 -10.308 -12.573 1.00 0.00 WATR +ATOM 2497 HT HOH 662 21.5077 -10.308 -12.573 1.00 0.00 WATR ATOM 2498 OT HOH 663 22.2647 -13.357 -10.110 1.00 0.00 WATR ATOM 2499 HT HOH 663 23.0216 -12.771 -10.110 1.00 0.00 WATR ATOM 2500 HT HOH 663 21.5077 -12.771 -10.110 1.00 0.00 WATR diff --git a/tools/ch2lmp/example-cmap/1gb1_ctrl.psf b/tools/ch2lmp/example-cmap/1gb1_ctrl.psf index 2f37644bc8..fbceeb22a6 100644 --- a/tools/ch2lmp/example-cmap/1gb1_ctrl.psf +++ b/tools/ch2lmp/example-cmap/1gb1_ctrl.psf @@ -2,7 +2,7 @@ PSF 2 !NTITLE REMARKS CONTROL PSF 1gb1_ctrl.psf - REMARKS CREATED BY charmm2lammps v1.9.1 ON Wed Oct 5 18:08:54 EDT 2016 + REMARKS CREATED BY charmm2lammps v1.9.1 ON Sun Jan 28 05:50:21 EST 2018 2833 !NATOM 1 PROA 1 MET N NH3 -3.00000000e-01 14.0070 0 @@ -890,1618 +890,1618 @@ PSF 883 WATR 10 HOH OT 85 -8.34000000e-01 15.9994 0 884 WATR 10 HOH HT 84 4.17000000e-01 1.008 0 885 WATR 10 HOH HT 84 4.17000000e-01 1.008 0 - 886 WATR 11 HOH OT 85 -8.34000000e-01 15.9994 0 - 887 WATR 11 HOH HT 84 4.17000000e-01 1.008 0 + 886 SALT 1 ION SOD 87 1.00000000e+00 22.9897 0 + 887 WATR 11 HOH OT 85 -8.34000000e-01 15.9994 0 888 WATR 11 HOH HT 84 4.17000000e-01 1.008 0 - 889 WATR 12 HOH OT 85 -8.34000000e-01 15.9994 0 - 890 WATR 12 HOH HT 84 4.17000000e-01 1.008 0 + 889 WATR 11 HOH HT 84 4.17000000e-01 1.008 0 + 890 WATR 12 HOH OT 85 -8.34000000e-01 15.9994 0 891 WATR 12 HOH HT 84 4.17000000e-01 1.008 0 - 892 WATR 13 HOH OT 85 -8.34000000e-01 15.9994 0 - 893 WATR 13 HOH HT 84 4.17000000e-01 1.008 0 + 892 WATR 12 HOH HT 84 4.17000000e-01 1.008 0 + 893 WATR 13 HOH OT 85 -8.34000000e-01 15.9994 0 894 WATR 13 HOH HT 84 4.17000000e-01 1.008 0 - 895 WATR 14 HOH OT 85 -8.34000000e-01 15.9994 0 - 896 WATR 14 HOH HT 84 4.17000000e-01 1.008 0 + 895 WATR 13 HOH HT 84 4.17000000e-01 1.008 0 + 896 WATR 14 HOH OT 85 -8.34000000e-01 15.9994 0 897 WATR 14 HOH HT 84 4.17000000e-01 1.008 0 - 898 WATR 15 HOH OT 85 -8.34000000e-01 15.9994 0 - 899 WATR 15 HOH HT 84 4.17000000e-01 1.008 0 + 898 WATR 14 HOH HT 84 4.17000000e-01 1.008 0 + 899 WATR 15 HOH OT 85 -8.34000000e-01 15.9994 0 900 WATR 15 HOH HT 84 4.17000000e-01 1.008 0 - 901 WATR 16 HOH OT 85 -8.34000000e-01 15.9994 0 - 902 WATR 16 HOH HT 84 4.17000000e-01 1.008 0 + 901 WATR 15 HOH HT 84 4.17000000e-01 1.008 0 + 902 WATR 16 HOH OT 85 -8.34000000e-01 15.9994 0 903 WATR 16 HOH HT 84 4.17000000e-01 1.008 0 - 904 WATR 17 HOH OT 85 -8.34000000e-01 15.9994 0 - 905 WATR 17 HOH HT 84 4.17000000e-01 1.008 0 + 904 WATR 16 HOH HT 84 4.17000000e-01 1.008 0 + 905 WATR 17 HOH OT 85 -8.34000000e-01 15.9994 0 906 WATR 17 HOH HT 84 4.17000000e-01 1.008 0 - 907 WATR 18 HOH OT 85 -8.34000000e-01 15.9994 0 - 908 WATR 18 HOH HT 84 4.17000000e-01 1.008 0 + 907 WATR 17 HOH HT 84 4.17000000e-01 1.008 0 + 908 WATR 18 HOH OT 85 -8.34000000e-01 15.9994 0 909 WATR 18 HOH HT 84 4.17000000e-01 1.008 0 - 910 WATR 19 HOH OT 85 -8.34000000e-01 15.9994 0 - 911 WATR 19 HOH HT 84 4.17000000e-01 1.008 0 + 910 WATR 18 HOH HT 84 4.17000000e-01 1.008 0 + 911 WATR 19 HOH OT 85 -8.34000000e-01 15.9994 0 912 WATR 19 HOH HT 84 4.17000000e-01 1.008 0 - 913 WATR 20 HOH OT 85 -8.34000000e-01 15.9994 0 - 914 WATR 20 HOH HT 84 4.17000000e-01 1.008 0 + 913 WATR 19 HOH HT 84 4.17000000e-01 1.008 0 + 914 WATR 20 HOH OT 85 -8.34000000e-01 15.9994 0 915 WATR 20 HOH HT 84 4.17000000e-01 1.008 0 - 916 WATR 21 HOH OT 85 -8.34000000e-01 15.9994 0 - 917 WATR 21 HOH HT 84 4.17000000e-01 1.008 0 + 916 WATR 20 HOH HT 84 4.17000000e-01 1.008 0 + 917 WATR 21 HOH OT 85 -8.34000000e-01 15.9994 0 918 WATR 21 HOH HT 84 4.17000000e-01 1.008 0 - 919 WATR 22 HOH OT 85 -8.34000000e-01 15.9994 0 - 920 WATR 22 HOH HT 84 4.17000000e-01 1.008 0 + 919 WATR 21 HOH HT 84 4.17000000e-01 1.008 0 + 920 WATR 22 HOH OT 85 -8.34000000e-01 15.9994 0 921 WATR 22 HOH HT 84 4.17000000e-01 1.008 0 - 922 WATR 23 HOH OT 85 -8.34000000e-01 15.9994 0 - 923 WATR 23 HOH HT 84 4.17000000e-01 1.008 0 + 922 WATR 22 HOH HT 84 4.17000000e-01 1.008 0 + 923 WATR 23 HOH OT 85 -8.34000000e-01 15.9994 0 924 WATR 23 HOH HT 84 4.17000000e-01 1.008 0 - 925 WATR 24 HOH OT 85 -8.34000000e-01 15.9994 0 - 926 WATR 24 HOH HT 84 4.17000000e-01 1.008 0 + 925 WATR 23 HOH HT 84 4.17000000e-01 1.008 0 + 926 WATR 24 HOH OT 85 -8.34000000e-01 15.9994 0 927 WATR 24 HOH HT 84 4.17000000e-01 1.008 0 - 928 WATR 25 HOH OT 85 -8.34000000e-01 15.9994 0 - 929 WATR 25 HOH HT 84 4.17000000e-01 1.008 0 + 928 WATR 24 HOH HT 84 4.17000000e-01 1.008 0 + 929 WATR 25 HOH OT 85 -8.34000000e-01 15.9994 0 930 WATR 25 HOH HT 84 4.17000000e-01 1.008 0 - 931 WATR 26 HOH OT 85 -8.34000000e-01 15.9994 0 - 932 WATR 26 HOH HT 84 4.17000000e-01 1.008 0 + 931 WATR 25 HOH HT 84 4.17000000e-01 1.008 0 + 932 WATR 26 HOH OT 85 -8.34000000e-01 15.9994 0 933 WATR 26 HOH HT 84 4.17000000e-01 1.008 0 - 934 WATR 27 HOH OT 85 -8.34000000e-01 15.9994 0 - 935 WATR 27 HOH HT 84 4.17000000e-01 1.008 0 + 934 WATR 26 HOH HT 84 4.17000000e-01 1.008 0 + 935 WATR 27 HOH OT 85 -8.34000000e-01 15.9994 0 936 WATR 27 HOH HT 84 4.17000000e-01 1.008 0 - 937 WATR 28 HOH OT 85 -8.34000000e-01 15.9994 0 - 938 WATR 28 HOH HT 84 4.17000000e-01 1.008 0 + 937 WATR 27 HOH HT 84 4.17000000e-01 1.008 0 + 938 WATR 28 HOH OT 85 -8.34000000e-01 15.9994 0 939 WATR 28 HOH HT 84 4.17000000e-01 1.008 0 - 940 WATR 29 HOH OT 85 -8.34000000e-01 15.9994 0 - 941 WATR 29 HOH HT 84 4.17000000e-01 1.008 0 + 940 WATR 28 HOH HT 84 4.17000000e-01 1.008 0 + 941 WATR 29 HOH OT 85 -8.34000000e-01 15.9994 0 942 WATR 29 HOH HT 84 4.17000000e-01 1.008 0 - 943 WATR 30 HOH OT 85 -8.34000000e-01 15.9994 0 - 944 WATR 30 HOH HT 84 4.17000000e-01 1.008 0 + 943 WATR 29 HOH HT 84 4.17000000e-01 1.008 0 + 944 WATR 30 HOH OT 85 -8.34000000e-01 15.9994 0 945 WATR 30 HOH HT 84 4.17000000e-01 1.008 0 - 946 WATR 31 HOH OT 85 -8.34000000e-01 15.9994 0 - 947 WATR 31 HOH HT 84 4.17000000e-01 1.008 0 + 946 WATR 30 HOH HT 84 4.17000000e-01 1.008 0 + 947 WATR 31 HOH OT 85 -8.34000000e-01 15.9994 0 948 WATR 31 HOH HT 84 4.17000000e-01 1.008 0 - 949 WATR 32 HOH OT 85 -8.34000000e-01 15.9994 0 - 950 WATR 32 HOH HT 84 4.17000000e-01 1.008 0 + 949 WATR 31 HOH HT 84 4.17000000e-01 1.008 0 + 950 WATR 32 HOH OT 85 -8.34000000e-01 15.9994 0 951 WATR 32 HOH HT 84 4.17000000e-01 1.008 0 - 952 WATR 33 HOH OT 85 -8.34000000e-01 15.9994 0 - 953 WATR 33 HOH HT 84 4.17000000e-01 1.008 0 + 952 WATR 32 HOH HT 84 4.17000000e-01 1.008 0 + 953 WATR 33 HOH OT 85 -8.34000000e-01 15.9994 0 954 WATR 33 HOH HT 84 4.17000000e-01 1.008 0 - 955 WATR 34 HOH OT 85 -8.34000000e-01 15.9994 0 - 956 WATR 34 HOH HT 84 4.17000000e-01 1.008 0 + 955 WATR 33 HOH HT 84 4.17000000e-01 1.008 0 + 956 WATR 34 HOH OT 85 -8.34000000e-01 15.9994 0 957 WATR 34 HOH HT 84 4.17000000e-01 1.008 0 - 958 WATR 35 HOH OT 85 -8.34000000e-01 15.9994 0 - 959 WATR 35 HOH HT 84 4.17000000e-01 1.008 0 + 958 WATR 34 HOH HT 84 4.17000000e-01 1.008 0 + 959 WATR 35 HOH OT 85 -8.34000000e-01 15.9994 0 960 WATR 35 HOH HT 84 4.17000000e-01 1.008 0 - 961 WATR 36 HOH OT 85 -8.34000000e-01 15.9994 0 - 962 WATR 36 HOH HT 84 4.17000000e-01 1.008 0 + 961 WATR 35 HOH HT 84 4.17000000e-01 1.008 0 + 962 WATR 36 HOH OT 85 -8.34000000e-01 15.9994 0 963 WATR 36 HOH HT 84 4.17000000e-01 1.008 0 - 964 WATR 37 HOH OT 85 -8.34000000e-01 15.9994 0 - 965 WATR 37 HOH HT 84 4.17000000e-01 1.008 0 + 964 WATR 36 HOH HT 84 4.17000000e-01 1.008 0 + 965 WATR 37 HOH OT 85 -8.34000000e-01 15.9994 0 966 WATR 37 HOH HT 84 4.17000000e-01 1.008 0 - 967 WATR 38 HOH OT 85 -8.34000000e-01 15.9994 0 - 968 WATR 38 HOH HT 84 4.17000000e-01 1.008 0 + 967 WATR 37 HOH HT 84 4.17000000e-01 1.008 0 + 968 WATR 38 HOH OT 85 -8.34000000e-01 15.9994 0 969 WATR 38 HOH HT 84 4.17000000e-01 1.008 0 - 970 WATR 39 HOH OT 85 -8.34000000e-01 15.9994 0 - 971 WATR 39 HOH HT 84 4.17000000e-01 1.008 0 + 970 WATR 38 HOH HT 84 4.17000000e-01 1.008 0 + 971 WATR 39 HOH OT 85 -8.34000000e-01 15.9994 0 972 WATR 39 HOH HT 84 4.17000000e-01 1.008 0 - 973 WATR 40 HOH OT 85 -8.34000000e-01 15.9994 0 - 974 WATR 40 HOH HT 84 4.17000000e-01 1.008 0 + 973 WATR 39 HOH HT 84 4.17000000e-01 1.008 0 + 974 WATR 40 HOH OT 85 -8.34000000e-01 15.9994 0 975 WATR 40 HOH HT 84 4.17000000e-01 1.008 0 - 976 WATR 41 HOH OT 85 -8.34000000e-01 15.9994 0 - 977 WATR 41 HOH HT 84 4.17000000e-01 1.008 0 + 976 WATR 40 HOH HT 84 4.17000000e-01 1.008 0 + 977 WATR 41 HOH OT 85 -8.34000000e-01 15.9994 0 978 WATR 41 HOH HT 84 4.17000000e-01 1.008 0 - 979 WATR 42 HOH OT 85 -8.34000000e-01 15.9994 0 - 980 WATR 42 HOH HT 84 4.17000000e-01 1.008 0 + 979 WATR 41 HOH HT 84 4.17000000e-01 1.008 0 + 980 WATR 42 HOH OT 85 -8.34000000e-01 15.9994 0 981 WATR 42 HOH HT 84 4.17000000e-01 1.008 0 - 982 WATR 43 HOH OT 85 -8.34000000e-01 15.9994 0 - 983 WATR 43 HOH HT 84 4.17000000e-01 1.008 0 + 982 WATR 42 HOH HT 84 4.17000000e-01 1.008 0 + 983 WATR 43 HOH OT 85 -8.34000000e-01 15.9994 0 984 WATR 43 HOH HT 84 4.17000000e-01 1.008 0 - 985 WATR 44 HOH OT 85 -8.34000000e-01 15.9994 0 - 986 WATR 44 HOH HT 84 4.17000000e-01 1.008 0 + 985 WATR 43 HOH HT 84 4.17000000e-01 1.008 0 + 986 WATR 44 HOH OT 85 -8.34000000e-01 15.9994 0 987 WATR 44 HOH HT 84 4.17000000e-01 1.008 0 - 988 WATR 45 HOH OT 85 -8.34000000e-01 15.9994 0 - 989 WATR 45 HOH HT 84 4.17000000e-01 1.008 0 + 988 WATR 44 HOH HT 84 4.17000000e-01 1.008 0 + 989 WATR 45 HOH OT 85 -8.34000000e-01 15.9994 0 990 WATR 45 HOH HT 84 4.17000000e-01 1.008 0 - 991 WATR 46 HOH OT 85 -8.34000000e-01 15.9994 0 - 992 WATR 46 HOH HT 84 4.17000000e-01 1.008 0 + 991 WATR 45 HOH HT 84 4.17000000e-01 1.008 0 + 992 WATR 46 HOH OT 85 -8.34000000e-01 15.9994 0 993 WATR 46 HOH HT 84 4.17000000e-01 1.008 0 - 994 WATR 47 HOH OT 85 -8.34000000e-01 15.9994 0 - 995 WATR 47 HOH HT 84 4.17000000e-01 1.008 0 - 996 WATR 47 HOH HT 84 4.17000000e-01 1.008 0 - 997 WATR 48 HOH OT 85 -8.34000000e-01 15.9994 0 - 998 WATR 48 HOH HT 84 4.17000000e-01 1.008 0 - 999 WATR 48 HOH HT 84 4.17000000e-01 1.008 0 - 1000 WATR 49 HOH OT 85 -8.34000000e-01 15.9994 0 - 1001 WATR 49 HOH HT 84 4.17000000e-01 1.008 0 - 1002 WATR 49 HOH HT 84 4.17000000e-01 1.008 0 - 1003 WATR 50 HOH OT 85 -8.34000000e-01 15.9994 0 - 1004 WATR 50 HOH HT 84 4.17000000e-01 1.008 0 - 1005 WATR 50 HOH HT 84 4.17000000e-01 1.008 0 - 1006 WATR 51 HOH OT 85 -8.34000000e-01 15.9994 0 - 1007 WATR 51 HOH HT 84 4.17000000e-01 1.008 0 - 1008 WATR 51 HOH HT 84 4.17000000e-01 1.008 0 - 1009 WATR 52 HOH OT 85 -8.34000000e-01 15.9994 0 - 1010 WATR 52 HOH HT 84 4.17000000e-01 1.008 0 - 1011 WATR 52 HOH HT 84 4.17000000e-01 1.008 0 - 1012 WATR 53 HOH OT 85 -8.34000000e-01 15.9994 0 - 1013 WATR 53 HOH HT 84 4.17000000e-01 1.008 0 - 1014 WATR 53 HOH HT 84 4.17000000e-01 1.008 0 - 1015 WATR 54 HOH OT 85 -8.34000000e-01 15.9994 0 - 1016 WATR 54 HOH HT 84 4.17000000e-01 1.008 0 - 1017 WATR 54 HOH HT 84 4.17000000e-01 1.008 0 - 1018 WATR 55 HOH OT 85 -8.34000000e-01 15.9994 0 - 1019 WATR 55 HOH HT 84 4.17000000e-01 1.008 0 - 1020 WATR 55 HOH HT 84 4.17000000e-01 1.008 0 - 1021 WATR 56 HOH OT 85 -8.34000000e-01 15.9994 0 - 1022 WATR 56 HOH HT 84 4.17000000e-01 1.008 0 - 1023 WATR 56 HOH HT 84 4.17000000e-01 1.008 0 - 1024 WATR 57 HOH OT 85 -8.34000000e-01 15.9994 0 - 1025 WATR 57 HOH HT 84 4.17000000e-01 1.008 0 - 1026 WATR 57 HOH HT 84 4.17000000e-01 1.008 0 - 1027 WATR 58 HOH OT 85 -8.34000000e-01 15.9994 0 - 1028 WATR 58 HOH HT 84 4.17000000e-01 1.008 0 - 1029 WATR 58 HOH HT 84 4.17000000e-01 1.008 0 - 1030 WATR 59 HOH OT 85 -8.34000000e-01 15.9994 0 - 1031 WATR 59 HOH HT 84 4.17000000e-01 1.008 0 - 1032 WATR 59 HOH HT 84 4.17000000e-01 1.008 0 - 1033 WATR 60 HOH OT 85 -8.34000000e-01 15.9994 0 - 1034 WATR 60 HOH HT 84 4.17000000e-01 1.008 0 - 1035 WATR 60 HOH HT 84 4.17000000e-01 1.008 0 - 1036 WATR 61 HOH OT 85 -8.34000000e-01 15.9994 0 - 1037 WATR 61 HOH HT 84 4.17000000e-01 1.008 0 - 1038 WATR 61 HOH HT 84 4.17000000e-01 1.008 0 - 1039 WATR 62 HOH OT 85 -8.34000000e-01 15.9994 0 - 1040 WATR 62 HOH HT 84 4.17000000e-01 1.008 0 - 1041 WATR 62 HOH HT 84 4.17000000e-01 1.008 0 - 1042 WATR 63 HOH OT 85 -8.34000000e-01 15.9994 0 - 1043 WATR 63 HOH HT 84 4.17000000e-01 1.008 0 - 1044 WATR 63 HOH HT 84 4.17000000e-01 1.008 0 - 1045 WATR 64 HOH OT 85 -8.34000000e-01 15.9994 0 - 1046 WATR 64 HOH HT 84 4.17000000e-01 1.008 0 - 1047 WATR 64 HOH HT 84 4.17000000e-01 1.008 0 - 1048 WATR 65 HOH OT 85 -8.34000000e-01 15.9994 0 - 1049 WATR 65 HOH HT 84 4.17000000e-01 1.008 0 - 1050 WATR 65 HOH HT 84 4.17000000e-01 1.008 0 - 1051 WATR 66 HOH OT 85 -8.34000000e-01 15.9994 0 - 1052 WATR 66 HOH HT 84 4.17000000e-01 1.008 0 - 1053 WATR 66 HOH HT 84 4.17000000e-01 1.008 0 - 1054 WATR 67 HOH OT 85 -8.34000000e-01 15.9994 0 - 1055 WATR 67 HOH HT 84 4.17000000e-01 1.008 0 - 1056 WATR 67 HOH HT 84 4.17000000e-01 1.008 0 - 1057 WATR 68 HOH OT 85 -8.34000000e-01 15.9994 0 - 1058 WATR 68 HOH HT 84 4.17000000e-01 1.008 0 - 1059 WATR 68 HOH HT 84 4.17000000e-01 1.008 0 - 1060 WATR 69 HOH OT 85 -8.34000000e-01 15.9994 0 - 1061 WATR 69 HOH HT 84 4.17000000e-01 1.008 0 - 1062 WATR 69 HOH HT 84 4.17000000e-01 1.008 0 - 1063 WATR 70 HOH OT 85 -8.34000000e-01 15.9994 0 - 1064 WATR 70 HOH HT 84 4.17000000e-01 1.008 0 - 1065 WATR 70 HOH HT 84 4.17000000e-01 1.008 0 - 1066 WATR 71 HOH OT 85 -8.34000000e-01 15.9994 0 - 1067 WATR 71 HOH HT 84 4.17000000e-01 1.008 0 - 1068 WATR 71 HOH HT 84 4.17000000e-01 1.008 0 - 1069 WATR 72 HOH OT 85 -8.34000000e-01 15.9994 0 - 1070 WATR 72 HOH HT 84 4.17000000e-01 1.008 0 - 1071 WATR 72 HOH HT 84 4.17000000e-01 1.008 0 - 1072 WATR 73 HOH OT 85 -8.34000000e-01 15.9994 0 - 1073 WATR 73 HOH HT 84 4.17000000e-01 1.008 0 - 1074 WATR 73 HOH HT 84 4.17000000e-01 1.008 0 - 1075 WATR 74 HOH OT 85 -8.34000000e-01 15.9994 0 - 1076 WATR 74 HOH HT 84 4.17000000e-01 1.008 0 - 1077 WATR 74 HOH HT 84 4.17000000e-01 1.008 0 - 1078 WATR 75 HOH OT 85 -8.34000000e-01 15.9994 0 - 1079 WATR 75 HOH HT 84 4.17000000e-01 1.008 0 - 1080 WATR 75 HOH HT 84 4.17000000e-01 1.008 0 - 1081 WATR 76 HOH OT 85 -8.34000000e-01 15.9994 0 - 1082 WATR 76 HOH HT 84 4.17000000e-01 1.008 0 - 1083 WATR 76 HOH HT 84 4.17000000e-01 1.008 0 - 1084 WATR 77 HOH OT 85 -8.34000000e-01 15.9994 0 - 1085 WATR 77 HOH HT 84 4.17000000e-01 1.008 0 - 1086 WATR 77 HOH HT 84 4.17000000e-01 1.008 0 - 1087 WATR 78 HOH OT 85 -8.34000000e-01 15.9994 0 - 1088 WATR 78 HOH HT 84 4.17000000e-01 1.008 0 - 1089 WATR 78 HOH HT 84 4.17000000e-01 1.008 0 - 1090 WATR 79 HOH OT 85 -8.34000000e-01 15.9994 0 - 1091 WATR 79 HOH HT 84 4.17000000e-01 1.008 0 - 1092 WATR 79 HOH HT 84 4.17000000e-01 1.008 0 - 1093 WATR 80 HOH OT 85 -8.34000000e-01 15.9994 0 - 1094 WATR 80 HOH HT 84 4.17000000e-01 1.008 0 - 1095 WATR 80 HOH HT 84 4.17000000e-01 1.008 0 - 1096 WATR 81 HOH OT 85 -8.34000000e-01 15.9994 0 - 1097 WATR 81 HOH HT 84 4.17000000e-01 1.008 0 - 1098 WATR 81 HOH HT 84 4.17000000e-01 1.008 0 - 1099 WATR 82 HOH OT 85 -8.34000000e-01 15.9994 0 - 1100 WATR 82 HOH HT 84 4.17000000e-01 1.008 0 - 1101 WATR 82 HOH HT 84 4.17000000e-01 1.008 0 - 1102 WATR 83 HOH OT 85 -8.34000000e-01 15.9994 0 - 1103 WATR 83 HOH HT 84 4.17000000e-01 1.008 0 - 1104 WATR 83 HOH HT 84 4.17000000e-01 1.008 0 - 1105 WATR 84 HOH OT 85 -8.34000000e-01 15.9994 0 - 1106 WATR 84 HOH HT 84 4.17000000e-01 1.008 0 - 1107 WATR 84 HOH HT 84 4.17000000e-01 1.008 0 - 1108 WATR 85 HOH OT 85 -8.34000000e-01 15.9994 0 - 1109 WATR 85 HOH HT 84 4.17000000e-01 1.008 0 - 1110 WATR 85 HOH HT 84 4.17000000e-01 1.008 0 - 1111 WATR 86 HOH OT 85 -8.34000000e-01 15.9994 0 - 1112 WATR 86 HOH HT 84 4.17000000e-01 1.008 0 - 1113 WATR 86 HOH HT 84 4.17000000e-01 1.008 0 - 1114 WATR 87 HOH OT 85 -8.34000000e-01 15.9994 0 - 1115 WATR 87 HOH HT 84 4.17000000e-01 1.008 0 - 1116 WATR 87 HOH HT 84 4.17000000e-01 1.008 0 - 1117 WATR 88 HOH OT 85 -8.34000000e-01 15.9994 0 - 1118 WATR 88 HOH HT 84 4.17000000e-01 1.008 0 - 1119 WATR 88 HOH HT 84 4.17000000e-01 1.008 0 - 1120 WATR 89 HOH OT 85 -8.34000000e-01 15.9994 0 - 1121 WATR 89 HOH HT 84 4.17000000e-01 1.008 0 - 1122 WATR 89 HOH HT 84 4.17000000e-01 1.008 0 - 1123 WATR 90 HOH OT 85 -8.34000000e-01 15.9994 0 - 1124 WATR 90 HOH HT 84 4.17000000e-01 1.008 0 - 1125 WATR 90 HOH HT 84 4.17000000e-01 1.008 0 - 1126 WATR 91 HOH OT 85 -8.34000000e-01 15.9994 0 - 1127 WATR 91 HOH HT 84 4.17000000e-01 1.008 0 - 1128 WATR 91 HOH HT 84 4.17000000e-01 1.008 0 - 1129 WATR 92 HOH OT 85 -8.34000000e-01 15.9994 0 - 1130 WATR 92 HOH HT 84 4.17000000e-01 1.008 0 - 1131 WATR 92 HOH HT 84 4.17000000e-01 1.008 0 - 1132 WATR 93 HOH OT 85 -8.34000000e-01 15.9994 0 - 1133 WATR 93 HOH HT 84 4.17000000e-01 1.008 0 - 1134 WATR 93 HOH HT 84 4.17000000e-01 1.008 0 - 1135 WATR 94 HOH OT 85 -8.34000000e-01 15.9994 0 - 1136 WATR 94 HOH HT 84 4.17000000e-01 1.008 0 - 1137 WATR 94 HOH HT 84 4.17000000e-01 1.008 0 - 1138 WATR 95 HOH OT 85 -8.34000000e-01 15.9994 0 - 1139 WATR 95 HOH HT 84 4.17000000e-01 1.008 0 - 1140 WATR 95 HOH HT 84 4.17000000e-01 1.008 0 - 1141 WATR 96 HOH OT 85 -8.34000000e-01 15.9994 0 - 1142 WATR 96 HOH HT 84 4.17000000e-01 1.008 0 - 1143 WATR 96 HOH HT 84 4.17000000e-01 1.008 0 - 1144 WATR 97 HOH OT 85 -8.34000000e-01 15.9994 0 - 1145 WATR 97 HOH HT 84 4.17000000e-01 1.008 0 - 1146 WATR 97 HOH HT 84 4.17000000e-01 1.008 0 - 1147 WATR 98 HOH OT 85 -8.34000000e-01 15.9994 0 - 1148 WATR 98 HOH HT 84 4.17000000e-01 1.008 0 - 1149 WATR 98 HOH HT 84 4.17000000e-01 1.008 0 - 1150 WATR 99 HOH OT 85 -8.34000000e-01 15.9994 0 - 1151 WATR 99 HOH HT 84 4.17000000e-01 1.008 0 - 1152 WATR 99 HOH HT 84 4.17000000e-01 1.008 0 - 1153 WATR 100 HOH OT 85 -8.34000000e-01 15.9994 0 - 1154 WATR 100 HOH HT 84 4.17000000e-01 1.008 0 - 1155 WATR 100 HOH HT 84 4.17000000e-01 1.008 0 - 1156 WATR 101 HOH OT 85 -8.34000000e-01 15.9994 0 - 1157 WATR 101 HOH HT 84 4.17000000e-01 1.008 0 - 1158 WATR 101 HOH HT 84 4.17000000e-01 1.008 0 - 1159 WATR 102 HOH OT 85 -8.34000000e-01 15.9994 0 - 1160 WATR 102 HOH HT 84 4.17000000e-01 1.008 0 - 1161 WATR 102 HOH HT 84 4.17000000e-01 1.008 0 - 1162 WATR 103 HOH OT 85 -8.34000000e-01 15.9994 0 - 1163 WATR 103 HOH HT 84 4.17000000e-01 1.008 0 - 1164 WATR 103 HOH HT 84 4.17000000e-01 1.008 0 - 1165 WATR 104 HOH OT 85 -8.34000000e-01 15.9994 0 - 1166 WATR 104 HOH HT 84 4.17000000e-01 1.008 0 - 1167 WATR 104 HOH HT 84 4.17000000e-01 1.008 0 - 1168 WATR 105 HOH OT 85 -8.34000000e-01 15.9994 0 - 1169 WATR 105 HOH HT 84 4.17000000e-01 1.008 0 - 1170 WATR 105 HOH HT 84 4.17000000e-01 1.008 0 - 1171 WATR 106 HOH OT 85 -8.34000000e-01 15.9994 0 - 1172 WATR 106 HOH HT 84 4.17000000e-01 1.008 0 - 1173 WATR 106 HOH HT 84 4.17000000e-01 1.008 0 - 1174 WATR 107 HOH OT 85 -8.34000000e-01 15.9994 0 - 1175 WATR 107 HOH HT 84 4.17000000e-01 1.008 0 - 1176 WATR 107 HOH HT 84 4.17000000e-01 1.008 0 - 1177 WATR 108 HOH OT 85 -8.34000000e-01 15.9994 0 - 1178 WATR 108 HOH HT 84 4.17000000e-01 1.008 0 - 1179 WATR 108 HOH HT 84 4.17000000e-01 1.008 0 - 1180 WATR 109 HOH OT 85 -8.34000000e-01 15.9994 0 - 1181 WATR 109 HOH HT 84 4.17000000e-01 1.008 0 - 1182 WATR 109 HOH HT 84 4.17000000e-01 1.008 0 - 1183 WATR 110 HOH OT 85 -8.34000000e-01 15.9994 0 - 1184 WATR 110 HOH HT 84 4.17000000e-01 1.008 0 - 1185 WATR 110 HOH HT 84 4.17000000e-01 1.008 0 - 1186 WATR 111 HOH OT 85 -8.34000000e-01 15.9994 0 - 1187 WATR 111 HOH HT 84 4.17000000e-01 1.008 0 - 1188 WATR 111 HOH HT 84 4.17000000e-01 1.008 0 - 1189 WATR 112 HOH OT 85 -8.34000000e-01 15.9994 0 - 1190 WATR 112 HOH HT 84 4.17000000e-01 1.008 0 - 1191 WATR 112 HOH HT 84 4.17000000e-01 1.008 0 - 1192 WATR 113 HOH OT 85 -8.34000000e-01 15.9994 0 - 1193 WATR 113 HOH HT 84 4.17000000e-01 1.008 0 - 1194 WATR 113 HOH HT 84 4.17000000e-01 1.008 0 - 1195 WATR 114 HOH OT 85 -8.34000000e-01 15.9994 0 - 1196 WATR 114 HOH HT 84 4.17000000e-01 1.008 0 - 1197 WATR 114 HOH HT 84 4.17000000e-01 1.008 0 - 1198 WATR 115 HOH OT 85 -8.34000000e-01 15.9994 0 - 1199 WATR 115 HOH HT 84 4.17000000e-01 1.008 0 - 1200 WATR 115 HOH HT 84 4.17000000e-01 1.008 0 - 1201 WATR 116 HOH OT 85 -8.34000000e-01 15.9994 0 - 1202 WATR 116 HOH HT 84 4.17000000e-01 1.008 0 - 1203 WATR 116 HOH HT 84 4.17000000e-01 1.008 0 - 1204 WATR 117 HOH OT 85 -8.34000000e-01 15.9994 0 - 1205 WATR 117 HOH HT 84 4.17000000e-01 1.008 0 - 1206 WATR 117 HOH HT 84 4.17000000e-01 1.008 0 - 1207 WATR 118 HOH OT 85 -8.34000000e-01 15.9994 0 - 1208 WATR 118 HOH HT 84 4.17000000e-01 1.008 0 - 1209 WATR 118 HOH HT 84 4.17000000e-01 1.008 0 - 1210 WATR 119 HOH OT 85 -8.34000000e-01 15.9994 0 - 1211 WATR 119 HOH HT 84 4.17000000e-01 1.008 0 - 1212 WATR 119 HOH HT 84 4.17000000e-01 1.008 0 - 1213 WATR 120 HOH OT 85 -8.34000000e-01 15.9994 0 - 1214 WATR 120 HOH HT 84 4.17000000e-01 1.008 0 - 1215 WATR 120 HOH HT 84 4.17000000e-01 1.008 0 - 1216 WATR 121 HOH OT 85 -8.34000000e-01 15.9994 0 - 1217 WATR 121 HOH HT 84 4.17000000e-01 1.008 0 - 1218 WATR 121 HOH HT 84 4.17000000e-01 1.008 0 - 1219 WATR 122 HOH OT 85 -8.34000000e-01 15.9994 0 - 1220 WATR 122 HOH HT 84 4.17000000e-01 1.008 0 - 1221 WATR 122 HOH HT 84 4.17000000e-01 1.008 0 - 1222 WATR 123 HOH OT 85 -8.34000000e-01 15.9994 0 - 1223 WATR 123 HOH HT 84 4.17000000e-01 1.008 0 - 1224 WATR 123 HOH HT 84 4.17000000e-01 1.008 0 - 1225 WATR 124 HOH OT 85 -8.34000000e-01 15.9994 0 - 1226 WATR 124 HOH HT 84 4.17000000e-01 1.008 0 - 1227 WATR 124 HOH HT 84 4.17000000e-01 1.008 0 - 1228 WATR 125 HOH OT 85 -8.34000000e-01 15.9994 0 - 1229 WATR 125 HOH HT 84 4.17000000e-01 1.008 0 - 1230 WATR 125 HOH HT 84 4.17000000e-01 1.008 0 - 1231 WATR 126 HOH OT 85 -8.34000000e-01 15.9994 0 - 1232 WATR 126 HOH HT 84 4.17000000e-01 1.008 0 - 1233 WATR 126 HOH HT 84 4.17000000e-01 1.008 0 - 1234 WATR 127 HOH OT 85 -8.34000000e-01 15.9994 0 - 1235 WATR 127 HOH HT 84 4.17000000e-01 1.008 0 - 1236 WATR 127 HOH HT 84 4.17000000e-01 1.008 0 - 1237 WATR 128 HOH OT 85 -8.34000000e-01 15.9994 0 - 1238 WATR 128 HOH HT 84 4.17000000e-01 1.008 0 - 1239 WATR 128 HOH HT 84 4.17000000e-01 1.008 0 - 1240 WATR 129 HOH OT 85 -8.34000000e-01 15.9994 0 - 1241 WATR 129 HOH HT 84 4.17000000e-01 1.008 0 - 1242 WATR 129 HOH HT 84 4.17000000e-01 1.008 0 - 1243 WATR 130 HOH OT 85 -8.34000000e-01 15.9994 0 - 1244 WATR 130 HOH HT 84 4.17000000e-01 1.008 0 - 1245 WATR 130 HOH HT 84 4.17000000e-01 1.008 0 - 1246 WATR 131 HOH OT 85 -8.34000000e-01 15.9994 0 - 1247 WATR 131 HOH HT 84 4.17000000e-01 1.008 0 - 1248 WATR 131 HOH HT 84 4.17000000e-01 1.008 0 - 1249 WATR 132 HOH OT 85 -8.34000000e-01 15.9994 0 - 1250 WATR 132 HOH HT 84 4.17000000e-01 1.008 0 - 1251 WATR 132 HOH HT 84 4.17000000e-01 1.008 0 - 1252 WATR 133 HOH OT 85 -8.34000000e-01 15.9994 0 - 1253 WATR 133 HOH HT 84 4.17000000e-01 1.008 0 - 1254 WATR 133 HOH HT 84 4.17000000e-01 1.008 0 - 1255 WATR 134 HOH OT 85 -8.34000000e-01 15.9994 0 - 1256 WATR 134 HOH HT 84 4.17000000e-01 1.008 0 - 1257 WATR 134 HOH HT 84 4.17000000e-01 1.008 0 - 1258 WATR 135 HOH OT 85 -8.34000000e-01 15.9994 0 - 1259 WATR 135 HOH HT 84 4.17000000e-01 1.008 0 - 1260 WATR 135 HOH HT 84 4.17000000e-01 1.008 0 - 1261 WATR 136 HOH OT 85 -8.34000000e-01 15.9994 0 - 1262 WATR 136 HOH HT 84 4.17000000e-01 1.008 0 - 1263 WATR 136 HOH HT 84 4.17000000e-01 1.008 0 - 1264 WATR 137 HOH OT 85 -8.34000000e-01 15.9994 0 - 1265 WATR 137 HOH HT 84 4.17000000e-01 1.008 0 - 1266 WATR 137 HOH HT 84 4.17000000e-01 1.008 0 - 1267 WATR 138 HOH OT 85 -8.34000000e-01 15.9994 0 - 1268 WATR 138 HOH HT 84 4.17000000e-01 1.008 0 - 1269 WATR 138 HOH HT 84 4.17000000e-01 1.008 0 - 1270 WATR 139 HOH OT 85 -8.34000000e-01 15.9994 0 - 1271 WATR 139 HOH HT 84 4.17000000e-01 1.008 0 - 1272 WATR 139 HOH HT 84 4.17000000e-01 1.008 0 - 1273 WATR 140 HOH OT 85 -8.34000000e-01 15.9994 0 - 1274 WATR 140 HOH HT 84 4.17000000e-01 1.008 0 - 1275 WATR 140 HOH HT 84 4.17000000e-01 1.008 0 - 1276 WATR 141 HOH OT 85 -8.34000000e-01 15.9994 0 - 1277 WATR 141 HOH HT 84 4.17000000e-01 1.008 0 - 1278 WATR 141 HOH HT 84 4.17000000e-01 1.008 0 - 1279 WATR 142 HOH OT 85 -8.34000000e-01 15.9994 0 - 1280 WATR 142 HOH HT 84 4.17000000e-01 1.008 0 - 1281 WATR 142 HOH HT 84 4.17000000e-01 1.008 0 - 1282 WATR 143 HOH OT 85 -8.34000000e-01 15.9994 0 - 1283 WATR 143 HOH HT 84 4.17000000e-01 1.008 0 - 1284 WATR 143 HOH HT 84 4.17000000e-01 1.008 0 - 1285 WATR 144 HOH OT 85 -8.34000000e-01 15.9994 0 - 1286 WATR 144 HOH HT 84 4.17000000e-01 1.008 0 - 1287 WATR 144 HOH HT 84 4.17000000e-01 1.008 0 - 1288 WATR 145 HOH OT 85 -8.34000000e-01 15.9994 0 - 1289 WATR 145 HOH HT 84 4.17000000e-01 1.008 0 - 1290 WATR 145 HOH HT 84 4.17000000e-01 1.008 0 - 1291 WATR 146 HOH OT 85 -8.34000000e-01 15.9994 0 - 1292 WATR 146 HOH HT 84 4.17000000e-01 1.008 0 - 1293 WATR 146 HOH HT 84 4.17000000e-01 1.008 0 - 1294 WATR 147 HOH OT 85 -8.34000000e-01 15.9994 0 - 1295 WATR 147 HOH HT 84 4.17000000e-01 1.008 0 - 1296 WATR 147 HOH HT 84 4.17000000e-01 1.008 0 - 1297 WATR 148 HOH OT 85 -8.34000000e-01 15.9994 0 - 1298 WATR 148 HOH HT 84 4.17000000e-01 1.008 0 - 1299 WATR 148 HOH HT 84 4.17000000e-01 1.008 0 - 1300 WATR 149 HOH OT 85 -8.34000000e-01 15.9994 0 - 1301 WATR 149 HOH HT 84 4.17000000e-01 1.008 0 - 1302 WATR 149 HOH HT 84 4.17000000e-01 1.008 0 - 1303 WATR 150 HOH OT 85 -8.34000000e-01 15.9994 0 - 1304 WATR 150 HOH HT 84 4.17000000e-01 1.008 0 - 1305 WATR 150 HOH HT 84 4.17000000e-01 1.008 0 - 1306 WATR 151 HOH OT 85 -8.34000000e-01 15.9994 0 - 1307 WATR 151 HOH HT 84 4.17000000e-01 1.008 0 - 1308 WATR 151 HOH HT 84 4.17000000e-01 1.008 0 - 1309 WATR 152 HOH OT 85 -8.34000000e-01 15.9994 0 - 1310 WATR 152 HOH HT 84 4.17000000e-01 1.008 0 - 1311 WATR 152 HOH HT 84 4.17000000e-01 1.008 0 - 1312 WATR 153 HOH OT 85 -8.34000000e-01 15.9994 0 - 1313 WATR 153 HOH HT 84 4.17000000e-01 1.008 0 - 1314 WATR 153 HOH HT 84 4.17000000e-01 1.008 0 - 1315 WATR 154 HOH OT 85 -8.34000000e-01 15.9994 0 - 1316 WATR 154 HOH HT 84 4.17000000e-01 1.008 0 - 1317 WATR 154 HOH HT 84 4.17000000e-01 1.008 0 - 1318 WATR 155 HOH OT 85 -8.34000000e-01 15.9994 0 - 1319 WATR 155 HOH HT 84 4.17000000e-01 1.008 0 - 1320 WATR 155 HOH HT 84 4.17000000e-01 1.008 0 - 1321 WATR 156 HOH OT 85 -8.34000000e-01 15.9994 0 - 1322 WATR 156 HOH HT 84 4.17000000e-01 1.008 0 - 1323 WATR 156 HOH HT 84 4.17000000e-01 1.008 0 - 1324 WATR 157 HOH OT 85 -8.34000000e-01 15.9994 0 - 1325 WATR 157 HOH HT 84 4.17000000e-01 1.008 0 - 1326 WATR 157 HOH HT 84 4.17000000e-01 1.008 0 - 1327 WATR 158 HOH OT 85 -8.34000000e-01 15.9994 0 - 1328 WATR 158 HOH HT 84 4.17000000e-01 1.008 0 - 1329 WATR 158 HOH HT 84 4.17000000e-01 1.008 0 - 1330 WATR 159 HOH OT 85 -8.34000000e-01 15.9994 0 - 1331 WATR 159 HOH HT 84 4.17000000e-01 1.008 0 - 1332 WATR 159 HOH HT 84 4.17000000e-01 1.008 0 - 1333 WATR 160 HOH OT 85 -8.34000000e-01 15.9994 0 - 1334 WATR 160 HOH HT 84 4.17000000e-01 1.008 0 - 1335 WATR 160 HOH HT 84 4.17000000e-01 1.008 0 - 1336 WATR 161 HOH OT 85 -8.34000000e-01 15.9994 0 - 1337 WATR 161 HOH HT 84 4.17000000e-01 1.008 0 - 1338 WATR 161 HOH HT 84 4.17000000e-01 1.008 0 - 1339 WATR 162 HOH OT 85 -8.34000000e-01 15.9994 0 - 1340 WATR 162 HOH HT 84 4.17000000e-01 1.008 0 - 1341 WATR 162 HOH HT 84 4.17000000e-01 1.008 0 - 1342 WATR 163 HOH OT 85 -8.34000000e-01 15.9994 0 - 1343 WATR 163 HOH HT 84 4.17000000e-01 1.008 0 - 1344 WATR 163 HOH HT 84 4.17000000e-01 1.008 0 - 1345 WATR 164 HOH OT 85 -8.34000000e-01 15.9994 0 - 1346 WATR 164 HOH HT 84 4.17000000e-01 1.008 0 - 1347 WATR 164 HOH HT 84 4.17000000e-01 1.008 0 - 1348 WATR 165 HOH OT 85 -8.34000000e-01 15.9994 0 - 1349 WATR 165 HOH HT 84 4.17000000e-01 1.008 0 - 1350 WATR 165 HOH HT 84 4.17000000e-01 1.008 0 - 1351 WATR 166 HOH OT 85 -8.34000000e-01 15.9994 0 - 1352 WATR 166 HOH HT 84 4.17000000e-01 1.008 0 - 1353 WATR 166 HOH HT 84 4.17000000e-01 1.008 0 - 1354 WATR 167 HOH OT 85 -8.34000000e-01 15.9994 0 - 1355 WATR 167 HOH HT 84 4.17000000e-01 1.008 0 - 1356 WATR 167 HOH HT 84 4.17000000e-01 1.008 0 - 1357 WATR 168 HOH OT 85 -8.34000000e-01 15.9994 0 - 1358 WATR 168 HOH HT 84 4.17000000e-01 1.008 0 - 1359 WATR 168 HOH HT 84 4.17000000e-01 1.008 0 - 1360 WATR 169 HOH OT 85 -8.34000000e-01 15.9994 0 - 1361 WATR 169 HOH HT 84 4.17000000e-01 1.008 0 - 1362 WATR 169 HOH HT 84 4.17000000e-01 1.008 0 - 1363 WATR 170 HOH OT 85 -8.34000000e-01 15.9994 0 - 1364 WATR 170 HOH HT 84 4.17000000e-01 1.008 0 - 1365 WATR 170 HOH HT 84 4.17000000e-01 1.008 0 - 1366 WATR 171 HOH OT 85 -8.34000000e-01 15.9994 0 - 1367 WATR 171 HOH HT 84 4.17000000e-01 1.008 0 - 1368 WATR 171 HOH HT 84 4.17000000e-01 1.008 0 - 1369 WATR 172 HOH OT 85 -8.34000000e-01 15.9994 0 - 1370 WATR 172 HOH HT 84 4.17000000e-01 1.008 0 - 1371 WATR 172 HOH HT 84 4.17000000e-01 1.008 0 - 1372 WATR 173 HOH OT 85 -8.34000000e-01 15.9994 0 - 1373 WATR 173 HOH HT 84 4.17000000e-01 1.008 0 - 1374 WATR 173 HOH HT 84 4.17000000e-01 1.008 0 - 1375 WATR 174 HOH OT 85 -8.34000000e-01 15.9994 0 - 1376 WATR 174 HOH HT 84 4.17000000e-01 1.008 0 - 1377 WATR 174 HOH HT 84 4.17000000e-01 1.008 0 - 1378 WATR 175 HOH OT 85 -8.34000000e-01 15.9994 0 - 1379 WATR 175 HOH HT 84 4.17000000e-01 1.008 0 - 1380 WATR 175 HOH HT 84 4.17000000e-01 1.008 0 - 1381 WATR 176 HOH OT 85 -8.34000000e-01 15.9994 0 - 1382 WATR 176 HOH HT 84 4.17000000e-01 1.008 0 - 1383 WATR 176 HOH HT 84 4.17000000e-01 1.008 0 - 1384 WATR 177 HOH OT 85 -8.34000000e-01 15.9994 0 - 1385 WATR 177 HOH HT 84 4.17000000e-01 1.008 0 - 1386 WATR 177 HOH HT 84 4.17000000e-01 1.008 0 - 1387 WATR 178 HOH OT 85 -8.34000000e-01 15.9994 0 - 1388 WATR 178 HOH HT 84 4.17000000e-01 1.008 0 - 1389 WATR 178 HOH HT 84 4.17000000e-01 1.008 0 - 1390 WATR 179 HOH OT 85 -8.34000000e-01 15.9994 0 - 1391 WATR 179 HOH HT 84 4.17000000e-01 1.008 0 - 1392 WATR 179 HOH HT 84 4.17000000e-01 1.008 0 - 1393 WATR 180 HOH OT 85 -8.34000000e-01 15.9994 0 - 1394 WATR 180 HOH HT 84 4.17000000e-01 1.008 0 - 1395 WATR 180 HOH HT 84 4.17000000e-01 1.008 0 - 1396 WATR 181 HOH OT 85 -8.34000000e-01 15.9994 0 - 1397 WATR 181 HOH HT 84 4.17000000e-01 1.008 0 - 1398 WATR 181 HOH HT 84 4.17000000e-01 1.008 0 - 1399 WATR 182 HOH OT 85 -8.34000000e-01 15.9994 0 - 1400 WATR 182 HOH HT 84 4.17000000e-01 1.008 0 - 1401 WATR 182 HOH HT 84 4.17000000e-01 1.008 0 - 1402 WATR 183 HOH OT 85 -8.34000000e-01 15.9994 0 - 1403 WATR 183 HOH HT 84 4.17000000e-01 1.008 0 - 1404 WATR 183 HOH HT 84 4.17000000e-01 1.008 0 - 1405 WATR 184 HOH OT 85 -8.34000000e-01 15.9994 0 - 1406 WATR 184 HOH HT 84 4.17000000e-01 1.008 0 - 1407 WATR 184 HOH HT 84 4.17000000e-01 1.008 0 - 1408 WATR 185 HOH OT 85 -8.34000000e-01 15.9994 0 - 1409 WATR 185 HOH HT 84 4.17000000e-01 1.008 0 - 1410 WATR 185 HOH HT 84 4.17000000e-01 1.008 0 - 1411 WATR 186 HOH OT 85 -8.34000000e-01 15.9994 0 - 1412 WATR 186 HOH HT 84 4.17000000e-01 1.008 0 - 1413 WATR 186 HOH HT 84 4.17000000e-01 1.008 0 - 1414 WATR 187 HOH OT 85 -8.34000000e-01 15.9994 0 - 1415 WATR 187 HOH HT 84 4.17000000e-01 1.008 0 - 1416 WATR 187 HOH HT 84 4.17000000e-01 1.008 0 - 1417 WATR 188 HOH OT 85 -8.34000000e-01 15.9994 0 - 1418 WATR 188 HOH HT 84 4.17000000e-01 1.008 0 - 1419 WATR 188 HOH HT 84 4.17000000e-01 1.008 0 - 1420 WATR 189 HOH OT 85 -8.34000000e-01 15.9994 0 - 1421 WATR 189 HOH HT 84 4.17000000e-01 1.008 0 - 1422 WATR 189 HOH HT 84 4.17000000e-01 1.008 0 - 1423 WATR 190 HOH OT 85 -8.34000000e-01 15.9994 0 - 1424 WATR 190 HOH HT 84 4.17000000e-01 1.008 0 - 1425 WATR 190 HOH HT 84 4.17000000e-01 1.008 0 - 1426 WATR 191 HOH OT 85 -8.34000000e-01 15.9994 0 - 1427 WATR 191 HOH HT 84 4.17000000e-01 1.008 0 - 1428 WATR 191 HOH HT 84 4.17000000e-01 1.008 0 - 1429 WATR 192 HOH OT 85 -8.34000000e-01 15.9994 0 - 1430 WATR 192 HOH HT 84 4.17000000e-01 1.008 0 - 1431 WATR 192 HOH HT 84 4.17000000e-01 1.008 0 - 1432 WATR 193 HOH OT 85 -8.34000000e-01 15.9994 0 - 1433 WATR 193 HOH HT 84 4.17000000e-01 1.008 0 - 1434 WATR 193 HOH HT 84 4.17000000e-01 1.008 0 - 1435 WATR 194 HOH OT 85 -8.34000000e-01 15.9994 0 - 1436 WATR 194 HOH HT 84 4.17000000e-01 1.008 0 - 1437 WATR 194 HOH HT 84 4.17000000e-01 1.008 0 - 1438 WATR 195 HOH OT 85 -8.34000000e-01 15.9994 0 - 1439 WATR 195 HOH HT 84 4.17000000e-01 1.008 0 - 1440 WATR 195 HOH HT 84 4.17000000e-01 1.008 0 - 1441 WATR 196 HOH OT 85 -8.34000000e-01 15.9994 0 - 1442 WATR 196 HOH HT 84 4.17000000e-01 1.008 0 - 1443 WATR 196 HOH HT 84 4.17000000e-01 1.008 0 - 1444 WATR 197 HOH OT 85 -8.34000000e-01 15.9994 0 - 1445 WATR 197 HOH HT 84 4.17000000e-01 1.008 0 - 1446 WATR 197 HOH HT 84 4.17000000e-01 1.008 0 - 1447 WATR 198 HOH OT 85 -8.34000000e-01 15.9994 0 - 1448 WATR 198 HOH HT 84 4.17000000e-01 1.008 0 - 1449 WATR 198 HOH HT 84 4.17000000e-01 1.008 0 - 1450 WATR 199 HOH OT 85 -8.34000000e-01 15.9994 0 - 1451 WATR 199 HOH HT 84 4.17000000e-01 1.008 0 - 1452 WATR 199 HOH HT 84 4.17000000e-01 1.008 0 - 1453 WATR 200 HOH OT 85 -8.34000000e-01 15.9994 0 - 1454 WATR 200 HOH HT 84 4.17000000e-01 1.008 0 - 1455 WATR 200 HOH HT 84 4.17000000e-01 1.008 0 - 1456 WATR 201 HOH OT 85 -8.34000000e-01 15.9994 0 - 1457 WATR 201 HOH HT 84 4.17000000e-01 1.008 0 - 1458 WATR 201 HOH HT 84 4.17000000e-01 1.008 0 - 1459 WATR 202 HOH OT 85 -8.34000000e-01 15.9994 0 - 1460 WATR 202 HOH HT 84 4.17000000e-01 1.008 0 - 1461 WATR 202 HOH HT 84 4.17000000e-01 1.008 0 - 1462 WATR 203 HOH OT 85 -8.34000000e-01 15.9994 0 - 1463 WATR 203 HOH HT 84 4.17000000e-01 1.008 0 - 1464 WATR 203 HOH HT 84 4.17000000e-01 1.008 0 - 1465 WATR 204 HOH OT 85 -8.34000000e-01 15.9994 0 - 1466 WATR 204 HOH HT 84 4.17000000e-01 1.008 0 - 1467 WATR 204 HOH HT 84 4.17000000e-01 1.008 0 - 1468 WATR 205 HOH OT 85 -8.34000000e-01 15.9994 0 - 1469 WATR 205 HOH HT 84 4.17000000e-01 1.008 0 - 1470 WATR 205 HOH HT 84 4.17000000e-01 1.008 0 - 1471 WATR 206 HOH OT 85 -8.34000000e-01 15.9994 0 - 1472 WATR 206 HOH HT 84 4.17000000e-01 1.008 0 - 1473 WATR 206 HOH HT 84 4.17000000e-01 1.008 0 - 1474 WATR 207 HOH OT 85 -8.34000000e-01 15.9994 0 - 1475 WATR 207 HOH HT 84 4.17000000e-01 1.008 0 - 1476 WATR 207 HOH HT 84 4.17000000e-01 1.008 0 - 1477 WATR 208 HOH OT 85 -8.34000000e-01 15.9994 0 - 1478 WATR 208 HOH HT 84 4.17000000e-01 1.008 0 - 1479 WATR 208 HOH HT 84 4.17000000e-01 1.008 0 - 1480 WATR 209 HOH OT 85 -8.34000000e-01 15.9994 0 - 1481 WATR 209 HOH HT 84 4.17000000e-01 1.008 0 - 1482 WATR 209 HOH HT 84 4.17000000e-01 1.008 0 - 1483 WATR 210 HOH OT 85 -8.34000000e-01 15.9994 0 - 1484 WATR 210 HOH HT 84 4.17000000e-01 1.008 0 - 1485 WATR 210 HOH HT 84 4.17000000e-01 1.008 0 - 1486 WATR 211 HOH OT 85 -8.34000000e-01 15.9994 0 - 1487 WATR 211 HOH HT 84 4.17000000e-01 1.008 0 - 1488 WATR 211 HOH HT 84 4.17000000e-01 1.008 0 - 1489 WATR 212 HOH OT 85 -8.34000000e-01 15.9994 0 - 1490 WATR 212 HOH HT 84 4.17000000e-01 1.008 0 - 1491 WATR 212 HOH HT 84 4.17000000e-01 1.008 0 - 1492 WATR 213 HOH OT 85 -8.34000000e-01 15.9994 0 - 1493 WATR 213 HOH HT 84 4.17000000e-01 1.008 0 - 1494 WATR 213 HOH HT 84 4.17000000e-01 1.008 0 - 1495 WATR 214 HOH OT 85 -8.34000000e-01 15.9994 0 - 1496 WATR 214 HOH HT 84 4.17000000e-01 1.008 0 - 1497 WATR 214 HOH HT 84 4.17000000e-01 1.008 0 - 1498 WATR 215 HOH OT 85 -8.34000000e-01 15.9994 0 - 1499 WATR 215 HOH HT 84 4.17000000e-01 1.008 0 - 1500 WATR 215 HOH HT 84 4.17000000e-01 1.008 0 - 1501 WATR 216 HOH OT 85 -8.34000000e-01 15.9994 0 - 1502 WATR 216 HOH HT 84 4.17000000e-01 1.008 0 - 1503 WATR 216 HOH HT 84 4.17000000e-01 1.008 0 - 1504 WATR 217 HOH OT 85 -8.34000000e-01 15.9994 0 - 1505 WATR 217 HOH HT 84 4.17000000e-01 1.008 0 - 1506 WATR 217 HOH HT 84 4.17000000e-01 1.008 0 - 1507 WATR 218 HOH OT 85 -8.34000000e-01 15.9994 0 - 1508 WATR 218 HOH HT 84 4.17000000e-01 1.008 0 - 1509 WATR 218 HOH HT 84 4.17000000e-01 1.008 0 - 1510 WATR 219 HOH OT 85 -8.34000000e-01 15.9994 0 - 1511 WATR 219 HOH HT 84 4.17000000e-01 1.008 0 - 1512 WATR 219 HOH HT 84 4.17000000e-01 1.008 0 - 1513 WATR 220 HOH OT 85 -8.34000000e-01 15.9994 0 - 1514 WATR 220 HOH HT 84 4.17000000e-01 1.008 0 - 1515 WATR 220 HOH HT 84 4.17000000e-01 1.008 0 - 1516 WATR 221 HOH OT 85 -8.34000000e-01 15.9994 0 - 1517 WATR 221 HOH HT 84 4.17000000e-01 1.008 0 - 1518 WATR 221 HOH HT 84 4.17000000e-01 1.008 0 - 1519 WATR 222 HOH OT 85 -8.34000000e-01 15.9994 0 - 1520 WATR 222 HOH HT 84 4.17000000e-01 1.008 0 - 1521 WATR 222 HOH HT 84 4.17000000e-01 1.008 0 - 1522 WATR 223 HOH OT 85 -8.34000000e-01 15.9994 0 - 1523 WATR 223 HOH HT 84 4.17000000e-01 1.008 0 - 1524 WATR 223 HOH HT 84 4.17000000e-01 1.008 0 - 1525 WATR 224 HOH OT 85 -8.34000000e-01 15.9994 0 - 1526 WATR 224 HOH HT 84 4.17000000e-01 1.008 0 - 1527 WATR 224 HOH HT 84 4.17000000e-01 1.008 0 - 1528 SALT 1 ION SOD 87 1.00000000e+00 22.9897 0 - 1529 WATR 225 HOH OT 85 -8.34000000e-01 15.9994 0 - 1530 WATR 225 HOH HT 84 4.17000000e-01 1.008 0 - 1531 WATR 225 HOH HT 84 4.17000000e-01 1.008 0 - 1532 WATR 226 HOH OT 85 -8.34000000e-01 15.9994 0 - 1533 WATR 226 HOH HT 84 4.17000000e-01 1.008 0 - 1534 WATR 226 HOH HT 84 4.17000000e-01 1.008 0 - 1535 WATR 227 HOH OT 85 -8.34000000e-01 15.9994 0 - 1536 WATR 227 HOH HT 84 4.17000000e-01 1.008 0 - 1537 WATR 227 HOH HT 84 4.17000000e-01 1.008 0 - 1538 WATR 228 HOH OT 85 -8.34000000e-01 15.9994 0 - 1539 WATR 228 HOH HT 84 4.17000000e-01 1.008 0 - 1540 WATR 228 HOH HT 84 4.17000000e-01 1.008 0 - 1541 WATR 229 HOH OT 85 -8.34000000e-01 15.9994 0 - 1542 WATR 229 HOH HT 84 4.17000000e-01 1.008 0 - 1543 WATR 229 HOH HT 84 4.17000000e-01 1.008 0 - 1544 WATR 230 HOH OT 85 -8.34000000e-01 15.9994 0 - 1545 WATR 230 HOH HT 84 4.17000000e-01 1.008 0 - 1546 WATR 230 HOH HT 84 4.17000000e-01 1.008 0 - 1547 WATR 231 HOH OT 85 -8.34000000e-01 15.9994 0 - 1548 WATR 231 HOH HT 84 4.17000000e-01 1.008 0 - 1549 WATR 231 HOH HT 84 4.17000000e-01 1.008 0 - 1550 WATR 232 HOH OT 85 -8.34000000e-01 15.9994 0 - 1551 WATR 232 HOH HT 84 4.17000000e-01 1.008 0 - 1552 WATR 232 HOH HT 84 4.17000000e-01 1.008 0 - 1553 WATR 233 HOH OT 85 -8.34000000e-01 15.9994 0 - 1554 WATR 233 HOH HT 84 4.17000000e-01 1.008 0 - 1555 WATR 233 HOH HT 84 4.17000000e-01 1.008 0 - 1556 WATR 234 HOH OT 85 -8.34000000e-01 15.9994 0 - 1557 WATR 234 HOH HT 84 4.17000000e-01 1.008 0 - 1558 WATR 234 HOH HT 84 4.17000000e-01 1.008 0 - 1559 WATR 235 HOH OT 85 -8.34000000e-01 15.9994 0 - 1560 WATR 235 HOH HT 84 4.17000000e-01 1.008 0 - 1561 WATR 235 HOH HT 84 4.17000000e-01 1.008 0 - 1562 WATR 236 HOH OT 85 -8.34000000e-01 15.9994 0 - 1563 WATR 236 HOH HT 84 4.17000000e-01 1.008 0 - 1564 WATR 236 HOH HT 84 4.17000000e-01 1.008 0 - 1565 WATR 237 HOH OT 85 -8.34000000e-01 15.9994 0 - 1566 WATR 237 HOH HT 84 4.17000000e-01 1.008 0 - 1567 WATR 237 HOH HT 84 4.17000000e-01 1.008 0 - 1568 WATR 238 HOH OT 85 -8.34000000e-01 15.9994 0 - 1569 WATR 238 HOH HT 84 4.17000000e-01 1.008 0 - 1570 WATR 238 HOH HT 84 4.17000000e-01 1.008 0 - 1571 WATR 239 HOH OT 85 -8.34000000e-01 15.9994 0 - 1572 WATR 239 HOH HT 84 4.17000000e-01 1.008 0 - 1573 WATR 239 HOH HT 84 4.17000000e-01 1.008 0 - 1574 WATR 240 HOH OT 85 -8.34000000e-01 15.9994 0 - 1575 WATR 240 HOH HT 84 4.17000000e-01 1.008 0 - 1576 WATR 240 HOH HT 84 4.17000000e-01 1.008 0 - 1577 WATR 241 HOH OT 85 -8.34000000e-01 15.9994 0 - 1578 WATR 241 HOH HT 84 4.17000000e-01 1.008 0 - 1579 WATR 241 HOH HT 84 4.17000000e-01 1.008 0 - 1580 WATR 242 HOH OT 85 -8.34000000e-01 15.9994 0 - 1581 WATR 242 HOH HT 84 4.17000000e-01 1.008 0 - 1582 WATR 242 HOH HT 84 4.17000000e-01 1.008 0 - 1583 WATR 243 HOH OT 85 -8.34000000e-01 15.9994 0 - 1584 WATR 243 HOH HT 84 4.17000000e-01 1.008 0 - 1585 WATR 243 HOH HT 84 4.17000000e-01 1.008 0 - 1586 WATR 244 HOH OT 85 -8.34000000e-01 15.9994 0 - 1587 WATR 244 HOH HT 84 4.17000000e-01 1.008 0 - 1588 WATR 244 HOH HT 84 4.17000000e-01 1.008 0 - 1589 WATR 245 HOH OT 85 -8.34000000e-01 15.9994 0 - 1590 WATR 245 HOH HT 84 4.17000000e-01 1.008 0 - 1591 WATR 245 HOH HT 84 4.17000000e-01 1.008 0 - 1592 WATR 246 HOH OT 85 -8.34000000e-01 15.9994 0 - 1593 WATR 246 HOH HT 84 4.17000000e-01 1.008 0 - 1594 WATR 246 HOH HT 84 4.17000000e-01 1.008 0 - 1595 WATR 247 HOH OT 85 -8.34000000e-01 15.9994 0 - 1596 WATR 247 HOH HT 84 4.17000000e-01 1.008 0 - 1597 WATR 247 HOH HT 84 4.17000000e-01 1.008 0 - 1598 WATR 248 HOH OT 85 -8.34000000e-01 15.9994 0 - 1599 WATR 248 HOH HT 84 4.17000000e-01 1.008 0 - 1600 WATR 248 HOH HT 84 4.17000000e-01 1.008 0 - 1601 WATR 249 HOH OT 85 -8.34000000e-01 15.9994 0 - 1602 WATR 249 HOH HT 84 4.17000000e-01 1.008 0 - 1603 WATR 249 HOH HT 84 4.17000000e-01 1.008 0 - 1604 WATR 250 HOH OT 85 -8.34000000e-01 15.9994 0 - 1605 WATR 250 HOH HT 84 4.17000000e-01 1.008 0 - 1606 WATR 250 HOH HT 84 4.17000000e-01 1.008 0 - 1607 WATR 251 HOH OT 85 -8.34000000e-01 15.9994 0 - 1608 WATR 251 HOH HT 84 4.17000000e-01 1.008 0 - 1609 WATR 251 HOH HT 84 4.17000000e-01 1.008 0 - 1610 WATR 252 HOH OT 85 -8.34000000e-01 15.9994 0 - 1611 WATR 252 HOH HT 84 4.17000000e-01 1.008 0 - 1612 WATR 252 HOH HT 84 4.17000000e-01 1.008 0 - 1613 WATR 253 HOH OT 85 -8.34000000e-01 15.9994 0 - 1614 WATR 253 HOH HT 84 4.17000000e-01 1.008 0 - 1615 WATR 253 HOH HT 84 4.17000000e-01 1.008 0 - 1616 WATR 254 HOH OT 85 -8.34000000e-01 15.9994 0 - 1617 WATR 254 HOH HT 84 4.17000000e-01 1.008 0 - 1618 WATR 254 HOH HT 84 4.17000000e-01 1.008 0 - 1619 WATR 255 HOH OT 85 -8.34000000e-01 15.9994 0 - 1620 WATR 255 HOH HT 84 4.17000000e-01 1.008 0 - 1621 WATR 255 HOH HT 84 4.17000000e-01 1.008 0 - 1622 WATR 256 HOH OT 85 -8.34000000e-01 15.9994 0 - 1623 WATR 256 HOH HT 84 4.17000000e-01 1.008 0 - 1624 WATR 256 HOH HT 84 4.17000000e-01 1.008 0 - 1625 WATR 257 HOH OT 85 -8.34000000e-01 15.9994 0 - 1626 WATR 257 HOH HT 84 4.17000000e-01 1.008 0 - 1627 WATR 257 HOH HT 84 4.17000000e-01 1.008 0 - 1628 WATR 258 HOH OT 85 -8.34000000e-01 15.9994 0 - 1629 WATR 258 HOH HT 84 4.17000000e-01 1.008 0 - 1630 WATR 258 HOH HT 84 4.17000000e-01 1.008 0 - 1631 WATR 259 HOH OT 85 -8.34000000e-01 15.9994 0 - 1632 WATR 259 HOH HT 84 4.17000000e-01 1.008 0 - 1633 WATR 259 HOH HT 84 4.17000000e-01 1.008 0 - 1634 WATR 260 HOH OT 85 -8.34000000e-01 15.9994 0 - 1635 WATR 260 HOH HT 84 4.17000000e-01 1.008 0 - 1636 WATR 260 HOH HT 84 4.17000000e-01 1.008 0 - 1637 WATR 261 HOH OT 85 -8.34000000e-01 15.9994 0 - 1638 WATR 261 HOH HT 84 4.17000000e-01 1.008 0 - 1639 WATR 261 HOH HT 84 4.17000000e-01 1.008 0 - 1640 WATR 262 HOH OT 85 -8.34000000e-01 15.9994 0 - 1641 WATR 262 HOH HT 84 4.17000000e-01 1.008 0 - 1642 WATR 262 HOH HT 84 4.17000000e-01 1.008 0 - 1643 WATR 263 HOH OT 85 -8.34000000e-01 15.9994 0 - 1644 WATR 263 HOH HT 84 4.17000000e-01 1.008 0 - 1645 WATR 263 HOH HT 84 4.17000000e-01 1.008 0 - 1646 WATR 264 HOH OT 85 -8.34000000e-01 15.9994 0 - 1647 WATR 264 HOH HT 84 4.17000000e-01 1.008 0 - 1648 WATR 264 HOH HT 84 4.17000000e-01 1.008 0 - 1649 WATR 265 HOH OT 85 -8.34000000e-01 15.9994 0 - 1650 WATR 265 HOH HT 84 4.17000000e-01 1.008 0 - 1651 WATR 265 HOH HT 84 4.17000000e-01 1.008 0 - 1652 WATR 266 HOH OT 85 -8.34000000e-01 15.9994 0 - 1653 WATR 266 HOH HT 84 4.17000000e-01 1.008 0 - 1654 WATR 266 HOH HT 84 4.17000000e-01 1.008 0 - 1655 WATR 267 HOH OT 85 -8.34000000e-01 15.9994 0 - 1656 WATR 267 HOH HT 84 4.17000000e-01 1.008 0 - 1657 WATR 267 HOH HT 84 4.17000000e-01 1.008 0 - 1658 WATR 268 HOH OT 85 -8.34000000e-01 15.9994 0 - 1659 WATR 268 HOH HT 84 4.17000000e-01 1.008 0 - 1660 WATR 268 HOH HT 84 4.17000000e-01 1.008 0 - 1661 WATR 269 HOH OT 85 -8.34000000e-01 15.9994 0 - 1662 WATR 269 HOH HT 84 4.17000000e-01 1.008 0 - 1663 WATR 269 HOH HT 84 4.17000000e-01 1.008 0 - 1664 WATR 270 HOH OT 85 -8.34000000e-01 15.9994 0 - 1665 WATR 270 HOH HT 84 4.17000000e-01 1.008 0 - 1666 WATR 270 HOH HT 84 4.17000000e-01 1.008 0 - 1667 WATR 271 HOH OT 85 -8.34000000e-01 15.9994 0 - 1668 WATR 271 HOH HT 84 4.17000000e-01 1.008 0 - 1669 WATR 271 HOH HT 84 4.17000000e-01 1.008 0 - 1670 WATR 272 HOH OT 85 -8.34000000e-01 15.9994 0 - 1671 WATR 272 HOH HT 84 4.17000000e-01 1.008 0 - 1672 WATR 272 HOH HT 84 4.17000000e-01 1.008 0 - 1673 WATR 273 HOH OT 85 -8.34000000e-01 15.9994 0 - 1674 WATR 273 HOH HT 84 4.17000000e-01 1.008 0 - 1675 WATR 273 HOH HT 84 4.17000000e-01 1.008 0 - 1676 WATR 274 HOH OT 85 -8.34000000e-01 15.9994 0 - 1677 WATR 274 HOH HT 84 4.17000000e-01 1.008 0 - 1678 WATR 274 HOH HT 84 4.17000000e-01 1.008 0 - 1679 WATR 275 HOH OT 85 -8.34000000e-01 15.9994 0 - 1680 WATR 275 HOH HT 84 4.17000000e-01 1.008 0 - 1681 WATR 275 HOH HT 84 4.17000000e-01 1.008 0 - 1682 WATR 276 HOH OT 85 -8.34000000e-01 15.9994 0 - 1683 WATR 276 HOH HT 84 4.17000000e-01 1.008 0 - 1684 WATR 276 HOH HT 84 4.17000000e-01 1.008 0 - 1685 WATR 277 HOH OT 85 -8.34000000e-01 15.9994 0 - 1686 WATR 277 HOH HT 84 4.17000000e-01 1.008 0 - 1687 WATR 277 HOH HT 84 4.17000000e-01 1.008 0 - 1688 WATR 278 HOH OT 85 -8.34000000e-01 15.9994 0 - 1689 WATR 278 HOH HT 84 4.17000000e-01 1.008 0 - 1690 WATR 278 HOH HT 84 4.17000000e-01 1.008 0 - 1691 WATR 279 HOH OT 85 -8.34000000e-01 15.9994 0 - 1692 WATR 279 HOH HT 84 4.17000000e-01 1.008 0 - 1693 WATR 279 HOH HT 84 4.17000000e-01 1.008 0 - 1694 WATR 280 HOH OT 85 -8.34000000e-01 15.9994 0 - 1695 WATR 280 HOH HT 84 4.17000000e-01 1.008 0 - 1696 WATR 280 HOH HT 84 4.17000000e-01 1.008 0 - 1697 WATR 281 HOH OT 85 -8.34000000e-01 15.9994 0 - 1698 WATR 281 HOH HT 84 4.17000000e-01 1.008 0 - 1699 WATR 281 HOH HT 84 4.17000000e-01 1.008 0 - 1700 WATR 282 HOH OT 85 -8.34000000e-01 15.9994 0 - 1701 WATR 282 HOH HT 84 4.17000000e-01 1.008 0 - 1702 WATR 282 HOH HT 84 4.17000000e-01 1.008 0 - 1703 WATR 283 HOH OT 85 -8.34000000e-01 15.9994 0 - 1704 WATR 283 HOH HT 84 4.17000000e-01 1.008 0 - 1705 WATR 283 HOH HT 84 4.17000000e-01 1.008 0 - 1706 WATR 284 HOH OT 85 -8.34000000e-01 15.9994 0 - 1707 WATR 284 HOH HT 84 4.17000000e-01 1.008 0 - 1708 WATR 284 HOH HT 84 4.17000000e-01 1.008 0 - 1709 WATR 285 HOH OT 85 -8.34000000e-01 15.9994 0 - 1710 WATR 285 HOH HT 84 4.17000000e-01 1.008 0 - 1711 WATR 285 HOH HT 84 4.17000000e-01 1.008 0 - 1712 WATR 286 HOH OT 85 -8.34000000e-01 15.9994 0 - 1713 WATR 286 HOH HT 84 4.17000000e-01 1.008 0 - 1714 WATR 286 HOH HT 84 4.17000000e-01 1.008 0 - 1715 WATR 287 HOH OT 85 -8.34000000e-01 15.9994 0 - 1716 WATR 287 HOH HT 84 4.17000000e-01 1.008 0 - 1717 WATR 287 HOH HT 84 4.17000000e-01 1.008 0 - 1718 WATR 288 HOH OT 85 -8.34000000e-01 15.9994 0 - 1719 WATR 288 HOH HT 84 4.17000000e-01 1.008 0 - 1720 WATR 288 HOH HT 84 4.17000000e-01 1.008 0 - 1721 WATR 289 HOH OT 85 -8.34000000e-01 15.9994 0 - 1722 WATR 289 HOH HT 84 4.17000000e-01 1.008 0 - 1723 WATR 289 HOH HT 84 4.17000000e-01 1.008 0 - 1724 WATR 290 HOH OT 85 -8.34000000e-01 15.9994 0 - 1725 WATR 290 HOH HT 84 4.17000000e-01 1.008 0 - 1726 WATR 290 HOH HT 84 4.17000000e-01 1.008 0 - 1727 WATR 291 HOH OT 85 -8.34000000e-01 15.9994 0 - 1728 WATR 291 HOH HT 84 4.17000000e-01 1.008 0 - 1729 WATR 291 HOH HT 84 4.17000000e-01 1.008 0 - 1730 WATR 292 HOH OT 85 -8.34000000e-01 15.9994 0 - 1731 WATR 292 HOH HT 84 4.17000000e-01 1.008 0 - 1732 WATR 292 HOH HT 84 4.17000000e-01 1.008 0 - 1733 WATR 293 HOH OT 85 -8.34000000e-01 15.9994 0 - 1734 WATR 293 HOH HT 84 4.17000000e-01 1.008 0 - 1735 WATR 293 HOH HT 84 4.17000000e-01 1.008 0 - 1736 WATR 294 HOH OT 85 -8.34000000e-01 15.9994 0 - 1737 WATR 294 HOH HT 84 4.17000000e-01 1.008 0 - 1738 WATR 294 HOH HT 84 4.17000000e-01 1.008 0 - 1739 WATR 295 HOH OT 85 -8.34000000e-01 15.9994 0 - 1740 WATR 295 HOH HT 84 4.17000000e-01 1.008 0 - 1741 WATR 295 HOH HT 84 4.17000000e-01 1.008 0 - 1742 WATR 296 HOH OT 85 -8.34000000e-01 15.9994 0 - 1743 WATR 296 HOH HT 84 4.17000000e-01 1.008 0 - 1744 WATR 296 HOH HT 84 4.17000000e-01 1.008 0 - 1745 WATR 297 HOH OT 85 -8.34000000e-01 15.9994 0 - 1746 WATR 297 HOH HT 84 4.17000000e-01 1.008 0 - 1747 WATR 297 HOH HT 84 4.17000000e-01 1.008 0 - 1748 WATR 298 HOH OT 85 -8.34000000e-01 15.9994 0 - 1749 WATR 298 HOH HT 84 4.17000000e-01 1.008 0 - 1750 WATR 298 HOH HT 84 4.17000000e-01 1.008 0 - 1751 WATR 299 HOH OT 85 -8.34000000e-01 15.9994 0 - 1752 WATR 299 HOH HT 84 4.17000000e-01 1.008 0 - 1753 WATR 299 HOH HT 84 4.17000000e-01 1.008 0 - 1754 WATR 300 HOH OT 85 -8.34000000e-01 15.9994 0 - 1755 WATR 300 HOH HT 84 4.17000000e-01 1.008 0 - 1756 WATR 300 HOH HT 84 4.17000000e-01 1.008 0 - 1757 WATR 301 HOH OT 85 -8.34000000e-01 15.9994 0 - 1758 WATR 301 HOH HT 84 4.17000000e-01 1.008 0 - 1759 WATR 301 HOH HT 84 4.17000000e-01 1.008 0 - 1760 WATR 302 HOH OT 85 -8.34000000e-01 15.9994 0 - 1761 WATR 302 HOH HT 84 4.17000000e-01 1.008 0 - 1762 WATR 302 HOH HT 84 4.17000000e-01 1.008 0 - 1763 WATR 303 HOH OT 85 -8.34000000e-01 15.9994 0 - 1764 WATR 303 HOH HT 84 4.17000000e-01 1.008 0 - 1765 WATR 303 HOH HT 84 4.17000000e-01 1.008 0 - 1766 WATR 304 HOH OT 85 -8.34000000e-01 15.9994 0 - 1767 WATR 304 HOH HT 84 4.17000000e-01 1.008 0 - 1768 WATR 304 HOH HT 84 4.17000000e-01 1.008 0 - 1769 WATR 305 HOH OT 85 -8.34000000e-01 15.9994 0 - 1770 WATR 305 HOH HT 84 4.17000000e-01 1.008 0 - 1771 WATR 305 HOH HT 84 4.17000000e-01 1.008 0 - 1772 WATR 306 HOH OT 85 -8.34000000e-01 15.9994 0 - 1773 WATR 306 HOH HT 84 4.17000000e-01 1.008 0 - 1774 WATR 306 HOH HT 84 4.17000000e-01 1.008 0 - 1775 WATR 307 HOH OT 85 -8.34000000e-01 15.9994 0 - 1776 WATR 307 HOH HT 84 4.17000000e-01 1.008 0 - 1777 WATR 307 HOH HT 84 4.17000000e-01 1.008 0 - 1778 WATR 308 HOH OT 85 -8.34000000e-01 15.9994 0 - 1779 WATR 308 HOH HT 84 4.17000000e-01 1.008 0 - 1780 WATR 308 HOH HT 84 4.17000000e-01 1.008 0 - 1781 WATR 309 HOH OT 85 -8.34000000e-01 15.9994 0 - 1782 WATR 309 HOH HT 84 4.17000000e-01 1.008 0 - 1783 WATR 309 HOH HT 84 4.17000000e-01 1.008 0 - 1784 WATR 310 HOH OT 85 -8.34000000e-01 15.9994 0 - 1785 WATR 310 HOH HT 84 4.17000000e-01 1.008 0 - 1786 WATR 310 HOH HT 84 4.17000000e-01 1.008 0 - 1787 WATR 311 HOH OT 85 -8.34000000e-01 15.9994 0 - 1788 WATR 311 HOH HT 84 4.17000000e-01 1.008 0 - 1789 WATR 311 HOH HT 84 4.17000000e-01 1.008 0 - 1790 WATR 312 HOH OT 85 -8.34000000e-01 15.9994 0 - 1791 WATR 312 HOH HT 84 4.17000000e-01 1.008 0 - 1792 WATR 312 HOH HT 84 4.17000000e-01 1.008 0 - 1793 WATR 313 HOH OT 85 -8.34000000e-01 15.9994 0 - 1794 WATR 313 HOH HT 84 4.17000000e-01 1.008 0 - 1795 WATR 313 HOH HT 84 4.17000000e-01 1.008 0 - 1796 WATR 314 HOH OT 85 -8.34000000e-01 15.9994 0 - 1797 WATR 314 HOH HT 84 4.17000000e-01 1.008 0 - 1798 WATR 314 HOH HT 84 4.17000000e-01 1.008 0 - 1799 WATR 315 HOH OT 85 -8.34000000e-01 15.9994 0 - 1800 WATR 315 HOH HT 84 4.17000000e-01 1.008 0 - 1801 WATR 315 HOH HT 84 4.17000000e-01 1.008 0 - 1802 WATR 316 HOH OT 85 -8.34000000e-01 15.9994 0 - 1803 WATR 316 HOH HT 84 4.17000000e-01 1.008 0 - 1804 WATR 316 HOH HT 84 4.17000000e-01 1.008 0 - 1805 WATR 317 HOH OT 85 -8.34000000e-01 15.9994 0 - 1806 WATR 317 HOH HT 84 4.17000000e-01 1.008 0 - 1807 WATR 317 HOH HT 84 4.17000000e-01 1.008 0 - 1808 WATR 318 HOH OT 85 -8.34000000e-01 15.9994 0 - 1809 WATR 318 HOH HT 84 4.17000000e-01 1.008 0 - 1810 WATR 318 HOH HT 84 4.17000000e-01 1.008 0 - 1811 WATR 319 HOH OT 85 -8.34000000e-01 15.9994 0 - 1812 WATR 319 HOH HT 84 4.17000000e-01 1.008 0 - 1813 WATR 319 HOH HT 84 4.17000000e-01 1.008 0 - 1814 WATR 320 HOH OT 85 -8.34000000e-01 15.9994 0 - 1815 WATR 320 HOH HT 84 4.17000000e-01 1.008 0 - 1816 WATR 320 HOH HT 84 4.17000000e-01 1.008 0 - 1817 WATR 321 HOH OT 85 -8.34000000e-01 15.9994 0 - 1818 WATR 321 HOH HT 84 4.17000000e-01 1.008 0 - 1819 WATR 321 HOH HT 84 4.17000000e-01 1.008 0 - 1820 WATR 322 HOH OT 85 -8.34000000e-01 15.9994 0 - 1821 WATR 322 HOH HT 84 4.17000000e-01 1.008 0 - 1822 WATR 322 HOH HT 84 4.17000000e-01 1.008 0 - 1823 WATR 323 HOH OT 85 -8.34000000e-01 15.9994 0 - 1824 WATR 323 HOH HT 84 4.17000000e-01 1.008 0 - 1825 WATR 323 HOH HT 84 4.17000000e-01 1.008 0 - 1826 WATR 324 HOH OT 85 -8.34000000e-01 15.9994 0 - 1827 WATR 324 HOH HT 84 4.17000000e-01 1.008 0 - 1828 WATR 324 HOH HT 84 4.17000000e-01 1.008 0 - 1829 WATR 325 HOH OT 85 -8.34000000e-01 15.9994 0 - 1830 WATR 325 HOH HT 84 4.17000000e-01 1.008 0 - 1831 WATR 325 HOH HT 84 4.17000000e-01 1.008 0 - 1832 WATR 326 HOH OT 85 -8.34000000e-01 15.9994 0 - 1833 WATR 326 HOH HT 84 4.17000000e-01 1.008 0 - 1834 WATR 326 HOH HT 84 4.17000000e-01 1.008 0 - 1835 WATR 327 HOH OT 85 -8.34000000e-01 15.9994 0 - 1836 WATR 327 HOH HT 84 4.17000000e-01 1.008 0 - 1837 WATR 327 HOH HT 84 4.17000000e-01 1.008 0 - 1838 WATR 328 HOH OT 85 -8.34000000e-01 15.9994 0 - 1839 WATR 328 HOH HT 84 4.17000000e-01 1.008 0 - 1840 WATR 328 HOH HT 84 4.17000000e-01 1.008 0 - 1841 WATR 329 HOH OT 85 -8.34000000e-01 15.9994 0 - 1842 WATR 329 HOH HT 84 4.17000000e-01 1.008 0 - 1843 WATR 329 HOH HT 84 4.17000000e-01 1.008 0 - 1844 WATR 330 HOH OT 85 -8.34000000e-01 15.9994 0 - 1845 WATR 330 HOH HT 84 4.17000000e-01 1.008 0 - 1846 WATR 330 HOH HT 84 4.17000000e-01 1.008 0 - 1847 WATR 331 HOH OT 85 -8.34000000e-01 15.9994 0 - 1848 WATR 331 HOH HT 84 4.17000000e-01 1.008 0 - 1849 WATR 331 HOH HT 84 4.17000000e-01 1.008 0 - 1850 WATR 332 HOH OT 85 -8.34000000e-01 15.9994 0 - 1851 WATR 332 HOH HT 84 4.17000000e-01 1.008 0 - 1852 WATR 332 HOH HT 84 4.17000000e-01 1.008 0 - 1853 WATR 333 HOH OT 85 -8.34000000e-01 15.9994 0 - 1854 WATR 333 HOH HT 84 4.17000000e-01 1.008 0 - 1855 WATR 333 HOH HT 84 4.17000000e-01 1.008 0 - 1856 WATR 334 HOH OT 85 -8.34000000e-01 15.9994 0 - 1857 WATR 334 HOH HT 84 4.17000000e-01 1.008 0 - 1858 WATR 334 HOH HT 84 4.17000000e-01 1.008 0 - 1859 WATR 335 HOH OT 85 -8.34000000e-01 15.9994 0 - 1860 WATR 335 HOH HT 84 4.17000000e-01 1.008 0 - 1861 WATR 335 HOH HT 84 4.17000000e-01 1.008 0 - 1862 WATR 336 HOH OT 85 -8.34000000e-01 15.9994 0 - 1863 WATR 336 HOH HT 84 4.17000000e-01 1.008 0 - 1864 WATR 336 HOH HT 84 4.17000000e-01 1.008 0 - 1865 WATR 337 HOH OT 85 -8.34000000e-01 15.9994 0 - 1866 WATR 337 HOH HT 84 4.17000000e-01 1.008 0 - 1867 WATR 337 HOH HT 84 4.17000000e-01 1.008 0 - 1868 WATR 338 HOH OT 85 -8.34000000e-01 15.9994 0 - 1869 WATR 338 HOH HT 84 4.17000000e-01 1.008 0 - 1870 WATR 338 HOH HT 84 4.17000000e-01 1.008 0 - 1871 WATR 339 HOH OT 85 -8.34000000e-01 15.9994 0 - 1872 WATR 339 HOH HT 84 4.17000000e-01 1.008 0 - 1873 WATR 339 HOH HT 84 4.17000000e-01 1.008 0 - 1874 WATR 340 HOH OT 85 -8.34000000e-01 15.9994 0 - 1875 WATR 340 HOH HT 84 4.17000000e-01 1.008 0 - 1876 WATR 340 HOH HT 84 4.17000000e-01 1.008 0 - 1877 WATR 341 HOH OT 85 -8.34000000e-01 15.9994 0 - 1878 WATR 341 HOH HT 84 4.17000000e-01 1.008 0 - 1879 WATR 341 HOH HT 84 4.17000000e-01 1.008 0 - 1880 WATR 342 HOH OT 85 -8.34000000e-01 15.9994 0 - 1881 WATR 342 HOH HT 84 4.17000000e-01 1.008 0 - 1882 WATR 342 HOH HT 84 4.17000000e-01 1.008 0 - 1883 WATR 343 HOH OT 85 -8.34000000e-01 15.9994 0 - 1884 WATR 343 HOH HT 84 4.17000000e-01 1.008 0 - 1885 WATR 343 HOH HT 84 4.17000000e-01 1.008 0 - 1886 WATR 344 HOH OT 85 -8.34000000e-01 15.9994 0 - 1887 WATR 344 HOH HT 84 4.17000000e-01 1.008 0 - 1888 WATR 344 HOH HT 84 4.17000000e-01 1.008 0 - 1889 WATR 345 HOH OT 85 -8.34000000e-01 15.9994 0 - 1890 WATR 345 HOH HT 84 4.17000000e-01 1.008 0 - 1891 WATR 345 HOH HT 84 4.17000000e-01 1.008 0 - 1892 WATR 346 HOH OT 85 -8.34000000e-01 15.9994 0 - 1893 WATR 346 HOH HT 84 4.17000000e-01 1.008 0 - 1894 WATR 346 HOH HT 84 4.17000000e-01 1.008 0 - 1895 WATR 347 HOH OT 85 -8.34000000e-01 15.9994 0 - 1896 WATR 347 HOH HT 84 4.17000000e-01 1.008 0 - 1897 WATR 347 HOH HT 84 4.17000000e-01 1.008 0 - 1898 WATR 348 HOH OT 85 -8.34000000e-01 15.9994 0 - 1899 WATR 348 HOH HT 84 4.17000000e-01 1.008 0 - 1900 WATR 348 HOH HT 84 4.17000000e-01 1.008 0 - 1901 WATR 349 HOH OT 85 -8.34000000e-01 15.9994 0 - 1902 WATR 349 HOH HT 84 4.17000000e-01 1.008 0 - 1903 WATR 349 HOH HT 84 4.17000000e-01 1.008 0 - 1904 WATR 350 HOH OT 85 -8.34000000e-01 15.9994 0 - 1905 WATR 350 HOH HT 84 4.17000000e-01 1.008 0 - 1906 WATR 350 HOH HT 84 4.17000000e-01 1.008 0 - 1907 WATR 351 HOH OT 85 -8.34000000e-01 15.9994 0 - 1908 WATR 351 HOH HT 84 4.17000000e-01 1.008 0 - 1909 WATR 351 HOH HT 84 4.17000000e-01 1.008 0 - 1910 WATR 352 HOH OT 85 -8.34000000e-01 15.9994 0 - 1911 WATR 352 HOH HT 84 4.17000000e-01 1.008 0 - 1912 WATR 352 HOH HT 84 4.17000000e-01 1.008 0 - 1913 WATR 353 HOH OT 85 -8.34000000e-01 15.9994 0 - 1914 WATR 353 HOH HT 84 4.17000000e-01 1.008 0 - 1915 WATR 353 HOH HT 84 4.17000000e-01 1.008 0 - 1916 WATR 354 HOH OT 85 -8.34000000e-01 15.9994 0 - 1917 WATR 354 HOH HT 84 4.17000000e-01 1.008 0 - 1918 WATR 354 HOH HT 84 4.17000000e-01 1.008 0 - 1919 WATR 355 HOH OT 85 -8.34000000e-01 15.9994 0 - 1920 WATR 355 HOH HT 84 4.17000000e-01 1.008 0 - 1921 WATR 355 HOH HT 84 4.17000000e-01 1.008 0 - 1922 WATR 356 HOH OT 85 -8.34000000e-01 15.9994 0 - 1923 WATR 356 HOH HT 84 4.17000000e-01 1.008 0 - 1924 WATR 356 HOH HT 84 4.17000000e-01 1.008 0 - 1925 WATR 357 HOH OT 85 -8.34000000e-01 15.9994 0 - 1926 WATR 357 HOH HT 84 4.17000000e-01 1.008 0 - 1927 WATR 357 HOH HT 84 4.17000000e-01 1.008 0 - 1928 WATR 358 HOH OT 85 -8.34000000e-01 15.9994 0 - 1929 WATR 358 HOH HT 84 4.17000000e-01 1.008 0 - 1930 WATR 358 HOH HT 84 4.17000000e-01 1.008 0 - 1931 WATR 359 HOH OT 85 -8.34000000e-01 15.9994 0 - 1932 WATR 359 HOH HT 84 4.17000000e-01 1.008 0 - 1933 WATR 359 HOH HT 84 4.17000000e-01 1.008 0 - 1934 WATR 360 HOH OT 85 -8.34000000e-01 15.9994 0 - 1935 WATR 360 HOH HT 84 4.17000000e-01 1.008 0 - 1936 WATR 360 HOH HT 84 4.17000000e-01 1.008 0 - 1937 WATR 361 HOH OT 85 -8.34000000e-01 15.9994 0 - 1938 WATR 361 HOH HT 84 4.17000000e-01 1.008 0 - 1939 WATR 361 HOH HT 84 4.17000000e-01 1.008 0 - 1940 WATR 362 HOH OT 85 -8.34000000e-01 15.9994 0 - 1941 WATR 362 HOH HT 84 4.17000000e-01 1.008 0 - 1942 WATR 362 HOH HT 84 4.17000000e-01 1.008 0 - 1943 WATR 363 HOH OT 85 -8.34000000e-01 15.9994 0 - 1944 WATR 363 HOH HT 84 4.17000000e-01 1.008 0 - 1945 WATR 363 HOH HT 84 4.17000000e-01 1.008 0 - 1946 WATR 364 HOH OT 85 -8.34000000e-01 15.9994 0 - 1947 WATR 364 HOH HT 84 4.17000000e-01 1.008 0 - 1948 WATR 364 HOH HT 84 4.17000000e-01 1.008 0 - 1949 WATR 365 HOH OT 85 -8.34000000e-01 15.9994 0 - 1950 WATR 365 HOH HT 84 4.17000000e-01 1.008 0 - 1951 WATR 365 HOH HT 84 4.17000000e-01 1.008 0 - 1952 WATR 366 HOH OT 85 -8.34000000e-01 15.9994 0 - 1953 WATR 366 HOH HT 84 4.17000000e-01 1.008 0 - 1954 WATR 366 HOH HT 84 4.17000000e-01 1.008 0 - 1955 WATR 367 HOH OT 85 -8.34000000e-01 15.9994 0 - 1956 WATR 367 HOH HT 84 4.17000000e-01 1.008 0 - 1957 WATR 367 HOH HT 84 4.17000000e-01 1.008 0 - 1958 WATR 368 HOH OT 85 -8.34000000e-01 15.9994 0 - 1959 WATR 368 HOH HT 84 4.17000000e-01 1.008 0 - 1960 WATR 368 HOH HT 84 4.17000000e-01 1.008 0 - 1961 WATR 369 HOH OT 85 -8.34000000e-01 15.9994 0 - 1962 WATR 369 HOH HT 84 4.17000000e-01 1.008 0 - 1963 WATR 369 HOH HT 84 4.17000000e-01 1.008 0 - 1964 WATR 370 HOH OT 85 -8.34000000e-01 15.9994 0 - 1965 WATR 370 HOH HT 84 4.17000000e-01 1.008 0 - 1966 WATR 370 HOH HT 84 4.17000000e-01 1.008 0 - 1967 WATR 371 HOH OT 85 -8.34000000e-01 15.9994 0 - 1968 WATR 371 HOH HT 84 4.17000000e-01 1.008 0 - 1969 WATR 371 HOH HT 84 4.17000000e-01 1.008 0 - 1970 WATR 372 HOH OT 85 -8.34000000e-01 15.9994 0 - 1971 WATR 372 HOH HT 84 4.17000000e-01 1.008 0 - 1972 WATR 372 HOH HT 84 4.17000000e-01 1.008 0 - 1973 WATR 373 HOH OT 85 -8.34000000e-01 15.9994 0 - 1974 WATR 373 HOH HT 84 4.17000000e-01 1.008 0 - 1975 WATR 373 HOH HT 84 4.17000000e-01 1.008 0 - 1976 WATR 374 HOH OT 85 -8.34000000e-01 15.9994 0 - 1977 WATR 374 HOH HT 84 4.17000000e-01 1.008 0 - 1978 WATR 374 HOH HT 84 4.17000000e-01 1.008 0 - 1979 WATR 375 HOH OT 85 -8.34000000e-01 15.9994 0 - 1980 WATR 375 HOH HT 84 4.17000000e-01 1.008 0 - 1981 WATR 375 HOH HT 84 4.17000000e-01 1.008 0 - 1982 WATR 376 HOH OT 85 -8.34000000e-01 15.9994 0 - 1983 WATR 376 HOH HT 84 4.17000000e-01 1.008 0 - 1984 WATR 376 HOH HT 84 4.17000000e-01 1.008 0 - 1985 WATR 377 HOH OT 85 -8.34000000e-01 15.9994 0 - 1986 WATR 377 HOH HT 84 4.17000000e-01 1.008 0 - 1987 WATR 377 HOH HT 84 4.17000000e-01 1.008 0 - 1988 WATR 378 HOH OT 85 -8.34000000e-01 15.9994 0 - 1989 WATR 378 HOH HT 84 4.17000000e-01 1.008 0 - 1990 WATR 378 HOH HT 84 4.17000000e-01 1.008 0 - 1991 WATR 379 HOH OT 85 -8.34000000e-01 15.9994 0 - 1992 WATR 379 HOH HT 84 4.17000000e-01 1.008 0 - 1993 WATR 379 HOH HT 84 4.17000000e-01 1.008 0 - 1994 WATR 380 HOH OT 85 -8.34000000e-01 15.9994 0 - 1995 WATR 380 HOH HT 84 4.17000000e-01 1.008 0 - 1996 WATR 380 HOH HT 84 4.17000000e-01 1.008 0 - 1997 WATR 381 HOH OT 85 -8.34000000e-01 15.9994 0 - 1998 WATR 381 HOH HT 84 4.17000000e-01 1.008 0 - 1999 WATR 381 HOH HT 84 4.17000000e-01 1.008 0 - 2000 WATR 382 HOH OT 85 -8.34000000e-01 15.9994 0 - 2001 WATR 382 HOH HT 84 4.17000000e-01 1.008 0 - 2002 WATR 382 HOH HT 84 4.17000000e-01 1.008 0 - 2003 WATR 383 HOH OT 85 -8.34000000e-01 15.9994 0 - 2004 WATR 383 HOH HT 84 4.17000000e-01 1.008 0 - 2005 WATR 383 HOH HT 84 4.17000000e-01 1.008 0 - 2006 SALT 2 ION SOD 87 1.00000000e+00 22.9897 0 - 2007 WATR 384 HOH OT 85 -8.34000000e-01 15.9994 0 - 2008 WATR 384 HOH HT 84 4.17000000e-01 1.008 0 - 2009 WATR 384 HOH HT 84 4.17000000e-01 1.008 0 - 2010 WATR 385 HOH OT 85 -8.34000000e-01 15.9994 0 - 2011 WATR 385 HOH HT 84 4.17000000e-01 1.008 0 - 2012 WATR 385 HOH HT 84 4.17000000e-01 1.008 0 - 2013 WATR 386 HOH OT 85 -8.34000000e-01 15.9994 0 - 2014 WATR 386 HOH HT 84 4.17000000e-01 1.008 0 - 2015 WATR 386 HOH HT 84 4.17000000e-01 1.008 0 - 2016 WATR 387 HOH OT 85 -8.34000000e-01 15.9994 0 - 2017 WATR 387 HOH HT 84 4.17000000e-01 1.008 0 - 2018 WATR 387 HOH HT 84 4.17000000e-01 1.008 0 - 2019 WATR 388 HOH OT 85 -8.34000000e-01 15.9994 0 - 2020 WATR 388 HOH HT 84 4.17000000e-01 1.008 0 - 2021 WATR 388 HOH HT 84 4.17000000e-01 1.008 0 - 2022 WATR 389 HOH OT 85 -8.34000000e-01 15.9994 0 - 2023 WATR 389 HOH HT 84 4.17000000e-01 1.008 0 - 2024 WATR 389 HOH HT 84 4.17000000e-01 1.008 0 - 2025 WATR 390 HOH OT 85 -8.34000000e-01 15.9994 0 - 2026 WATR 390 HOH HT 84 4.17000000e-01 1.008 0 - 2027 WATR 390 HOH HT 84 4.17000000e-01 1.008 0 - 2028 WATR 391 HOH OT 85 -8.34000000e-01 15.9994 0 - 2029 WATR 391 HOH HT 84 4.17000000e-01 1.008 0 - 2030 WATR 391 HOH HT 84 4.17000000e-01 1.008 0 - 2031 WATR 392 HOH OT 85 -8.34000000e-01 15.9994 0 - 2032 WATR 392 HOH HT 84 4.17000000e-01 1.008 0 - 2033 WATR 392 HOH HT 84 4.17000000e-01 1.008 0 - 2034 WATR 393 HOH OT 85 -8.34000000e-01 15.9994 0 - 2035 WATR 393 HOH HT 84 4.17000000e-01 1.008 0 - 2036 WATR 393 HOH HT 84 4.17000000e-01 1.008 0 - 2037 WATR 394 HOH OT 85 -8.34000000e-01 15.9994 0 - 2038 WATR 394 HOH HT 84 4.17000000e-01 1.008 0 - 2039 WATR 394 HOH HT 84 4.17000000e-01 1.008 0 - 2040 WATR 395 HOH OT 85 -8.34000000e-01 15.9994 0 - 2041 WATR 395 HOH HT 84 4.17000000e-01 1.008 0 - 2042 WATR 395 HOH HT 84 4.17000000e-01 1.008 0 - 2043 WATR 396 HOH OT 85 -8.34000000e-01 15.9994 0 - 2044 WATR 396 HOH HT 84 4.17000000e-01 1.008 0 - 2045 WATR 396 HOH HT 84 4.17000000e-01 1.008 0 - 2046 WATR 397 HOH OT 85 -8.34000000e-01 15.9994 0 - 2047 WATR 397 HOH HT 84 4.17000000e-01 1.008 0 - 2048 WATR 397 HOH HT 84 4.17000000e-01 1.008 0 - 2049 WATR 398 HOH OT 85 -8.34000000e-01 15.9994 0 - 2050 WATR 398 HOH HT 84 4.17000000e-01 1.008 0 - 2051 WATR 398 HOH HT 84 4.17000000e-01 1.008 0 - 2052 WATR 399 HOH OT 85 -8.34000000e-01 15.9994 0 - 2053 WATR 399 HOH HT 84 4.17000000e-01 1.008 0 - 2054 WATR 399 HOH HT 84 4.17000000e-01 1.008 0 - 2055 WATR 400 HOH OT 85 -8.34000000e-01 15.9994 0 - 2056 WATR 400 HOH HT 84 4.17000000e-01 1.008 0 - 2057 WATR 400 HOH HT 84 4.17000000e-01 1.008 0 - 2058 WATR 401 HOH OT 85 -8.34000000e-01 15.9994 0 - 2059 WATR 401 HOH HT 84 4.17000000e-01 1.008 0 - 2060 WATR 401 HOH HT 84 4.17000000e-01 1.008 0 - 2061 WATR 402 HOH OT 85 -8.34000000e-01 15.9994 0 - 2062 WATR 402 HOH HT 84 4.17000000e-01 1.008 0 - 2063 WATR 402 HOH HT 84 4.17000000e-01 1.008 0 - 2064 WATR 403 HOH OT 85 -8.34000000e-01 15.9994 0 - 2065 WATR 403 HOH HT 84 4.17000000e-01 1.008 0 - 2066 WATR 403 HOH HT 84 4.17000000e-01 1.008 0 - 2067 WATR 404 HOH OT 85 -8.34000000e-01 15.9994 0 - 2068 WATR 404 HOH HT 84 4.17000000e-01 1.008 0 - 2069 WATR 404 HOH HT 84 4.17000000e-01 1.008 0 - 2070 WATR 405 HOH OT 85 -8.34000000e-01 15.9994 0 - 2071 WATR 405 HOH HT 84 4.17000000e-01 1.008 0 - 2072 WATR 405 HOH HT 84 4.17000000e-01 1.008 0 - 2073 WATR 406 HOH OT 85 -8.34000000e-01 15.9994 0 - 2074 WATR 406 HOH HT 84 4.17000000e-01 1.008 0 - 2075 WATR 406 HOH HT 84 4.17000000e-01 1.008 0 - 2076 WATR 407 HOH OT 85 -8.34000000e-01 15.9994 0 - 2077 WATR 407 HOH HT 84 4.17000000e-01 1.008 0 - 2078 WATR 407 HOH HT 84 4.17000000e-01 1.008 0 - 2079 WATR 408 HOH OT 85 -8.34000000e-01 15.9994 0 - 2080 WATR 408 HOH HT 84 4.17000000e-01 1.008 0 - 2081 WATR 408 HOH HT 84 4.17000000e-01 1.008 0 - 2082 WATR 409 HOH OT 85 -8.34000000e-01 15.9994 0 - 2083 WATR 409 HOH HT 84 4.17000000e-01 1.008 0 - 2084 WATR 409 HOH HT 84 4.17000000e-01 1.008 0 - 2085 WATR 410 HOH OT 85 -8.34000000e-01 15.9994 0 - 2086 WATR 410 HOH HT 84 4.17000000e-01 1.008 0 - 2087 WATR 410 HOH HT 84 4.17000000e-01 1.008 0 - 2088 WATR 411 HOH OT 85 -8.34000000e-01 15.9994 0 - 2089 WATR 411 HOH HT 84 4.17000000e-01 1.008 0 - 2090 WATR 411 HOH HT 84 4.17000000e-01 1.008 0 - 2091 WATR 412 HOH OT 85 -8.34000000e-01 15.9994 0 - 2092 WATR 412 HOH HT 84 4.17000000e-01 1.008 0 - 2093 WATR 412 HOH HT 84 4.17000000e-01 1.008 0 - 2094 WATR 413 HOH OT 85 -8.34000000e-01 15.9994 0 - 2095 WATR 413 HOH HT 84 4.17000000e-01 1.008 0 - 2096 WATR 413 HOH HT 84 4.17000000e-01 1.008 0 - 2097 WATR 414 HOH OT 85 -8.34000000e-01 15.9994 0 - 2098 WATR 414 HOH HT 84 4.17000000e-01 1.008 0 - 2099 WATR 414 HOH HT 84 4.17000000e-01 1.008 0 - 2100 WATR 415 HOH OT 85 -8.34000000e-01 15.9994 0 - 2101 WATR 415 HOH HT 84 4.17000000e-01 1.008 0 - 2102 WATR 415 HOH HT 84 4.17000000e-01 1.008 0 - 2103 WATR 416 HOH OT 85 -8.34000000e-01 15.9994 0 - 2104 WATR 416 HOH HT 84 4.17000000e-01 1.008 0 - 2105 WATR 416 HOH HT 84 4.17000000e-01 1.008 0 - 2106 WATR 417 HOH OT 85 -8.34000000e-01 15.9994 0 - 2107 WATR 417 HOH HT 84 4.17000000e-01 1.008 0 - 2108 WATR 417 HOH HT 84 4.17000000e-01 1.008 0 - 2109 WATR 418 HOH OT 85 -8.34000000e-01 15.9994 0 - 2110 WATR 418 HOH HT 84 4.17000000e-01 1.008 0 - 2111 WATR 418 HOH HT 84 4.17000000e-01 1.008 0 - 2112 WATR 419 HOH OT 85 -8.34000000e-01 15.9994 0 - 2113 WATR 419 HOH HT 84 4.17000000e-01 1.008 0 - 2114 WATR 419 HOH HT 84 4.17000000e-01 1.008 0 - 2115 WATR 420 HOH OT 85 -8.34000000e-01 15.9994 0 - 2116 WATR 420 HOH HT 84 4.17000000e-01 1.008 0 - 2117 WATR 420 HOH HT 84 4.17000000e-01 1.008 0 - 2118 WATR 421 HOH OT 85 -8.34000000e-01 15.9994 0 - 2119 WATR 421 HOH HT 84 4.17000000e-01 1.008 0 - 2120 WATR 421 HOH HT 84 4.17000000e-01 1.008 0 - 2121 WATR 422 HOH OT 85 -8.34000000e-01 15.9994 0 - 2122 WATR 422 HOH HT 84 4.17000000e-01 1.008 0 - 2123 WATR 422 HOH HT 84 4.17000000e-01 1.008 0 - 2124 WATR 423 HOH OT 85 -8.34000000e-01 15.9994 0 - 2125 WATR 423 HOH HT 84 4.17000000e-01 1.008 0 - 2126 WATR 423 HOH HT 84 4.17000000e-01 1.008 0 - 2127 WATR 424 HOH OT 85 -8.34000000e-01 15.9994 0 - 2128 WATR 424 HOH HT 84 4.17000000e-01 1.008 0 - 2129 WATR 424 HOH HT 84 4.17000000e-01 1.008 0 - 2130 WATR 425 HOH OT 85 -8.34000000e-01 15.9994 0 - 2131 WATR 425 HOH HT 84 4.17000000e-01 1.008 0 - 2132 WATR 425 HOH HT 84 4.17000000e-01 1.008 0 - 2133 WATR 426 HOH OT 85 -8.34000000e-01 15.9994 0 - 2134 WATR 426 HOH HT 84 4.17000000e-01 1.008 0 - 2135 WATR 426 HOH HT 84 4.17000000e-01 1.008 0 - 2136 WATR 427 HOH OT 85 -8.34000000e-01 15.9994 0 - 2137 WATR 427 HOH HT 84 4.17000000e-01 1.008 0 - 2138 WATR 427 HOH HT 84 4.17000000e-01 1.008 0 - 2139 WATR 428 HOH OT 85 -8.34000000e-01 15.9994 0 - 2140 WATR 428 HOH HT 84 4.17000000e-01 1.008 0 - 2141 WATR 428 HOH HT 84 4.17000000e-01 1.008 0 - 2142 WATR 429 HOH OT 85 -8.34000000e-01 15.9994 0 - 2143 WATR 429 HOH HT 84 4.17000000e-01 1.008 0 - 2144 WATR 429 HOH HT 84 4.17000000e-01 1.008 0 - 2145 WATR 430 HOH OT 85 -8.34000000e-01 15.9994 0 - 2146 WATR 430 HOH HT 84 4.17000000e-01 1.008 0 - 2147 WATR 430 HOH HT 84 4.17000000e-01 1.008 0 - 2148 WATR 431 HOH OT 85 -8.34000000e-01 15.9994 0 - 2149 WATR 431 HOH HT 84 4.17000000e-01 1.008 0 - 2150 WATR 431 HOH HT 84 4.17000000e-01 1.008 0 - 2151 WATR 432 HOH OT 85 -8.34000000e-01 15.9994 0 - 2152 WATR 432 HOH HT 84 4.17000000e-01 1.008 0 - 2153 WATR 432 HOH HT 84 4.17000000e-01 1.008 0 - 2154 WATR 433 HOH OT 85 -8.34000000e-01 15.9994 0 - 2155 WATR 433 HOH HT 84 4.17000000e-01 1.008 0 - 2156 WATR 433 HOH HT 84 4.17000000e-01 1.008 0 - 2157 WATR 434 HOH OT 85 -8.34000000e-01 15.9994 0 - 2158 WATR 434 HOH HT 84 4.17000000e-01 1.008 0 - 2159 WATR 434 HOH HT 84 4.17000000e-01 1.008 0 - 2160 WATR 435 HOH OT 85 -8.34000000e-01 15.9994 0 - 2161 WATR 435 HOH HT 84 4.17000000e-01 1.008 0 - 2162 WATR 435 HOH HT 84 4.17000000e-01 1.008 0 - 2163 WATR 436 HOH OT 85 -8.34000000e-01 15.9994 0 - 2164 WATR 436 HOH HT 84 4.17000000e-01 1.008 0 - 2165 WATR 436 HOH HT 84 4.17000000e-01 1.008 0 - 2166 WATR 437 HOH OT 85 -8.34000000e-01 15.9994 0 - 2167 WATR 437 HOH HT 84 4.17000000e-01 1.008 0 - 2168 WATR 437 HOH HT 84 4.17000000e-01 1.008 0 - 2169 WATR 438 HOH OT 85 -8.34000000e-01 15.9994 0 - 2170 WATR 438 HOH HT 84 4.17000000e-01 1.008 0 - 2171 WATR 438 HOH HT 84 4.17000000e-01 1.008 0 - 2172 WATR 439 HOH OT 85 -8.34000000e-01 15.9994 0 - 2173 WATR 439 HOH HT 84 4.17000000e-01 1.008 0 - 2174 WATR 439 HOH HT 84 4.17000000e-01 1.008 0 - 2175 WATR 440 HOH OT 85 -8.34000000e-01 15.9994 0 - 2176 WATR 440 HOH HT 84 4.17000000e-01 1.008 0 - 2177 WATR 440 HOH HT 84 4.17000000e-01 1.008 0 - 2178 WATR 441 HOH OT 85 -8.34000000e-01 15.9994 0 - 2179 WATR 441 HOH HT 84 4.17000000e-01 1.008 0 - 2180 WATR 441 HOH HT 84 4.17000000e-01 1.008 0 - 2181 WATR 442 HOH OT 85 -8.34000000e-01 15.9994 0 - 2182 WATR 442 HOH HT 84 4.17000000e-01 1.008 0 - 2183 WATR 442 HOH HT 84 4.17000000e-01 1.008 0 - 2184 WATR 443 HOH OT 85 -8.34000000e-01 15.9994 0 - 2185 WATR 443 HOH HT 84 4.17000000e-01 1.008 0 - 2186 WATR 443 HOH HT 84 4.17000000e-01 1.008 0 - 2187 WATR 444 HOH OT 85 -8.34000000e-01 15.9994 0 - 2188 WATR 444 HOH HT 84 4.17000000e-01 1.008 0 - 2189 WATR 444 HOH HT 84 4.17000000e-01 1.008 0 - 2190 WATR 445 HOH OT 85 -8.34000000e-01 15.9994 0 - 2191 WATR 445 HOH HT 84 4.17000000e-01 1.008 0 - 2192 WATR 445 HOH HT 84 4.17000000e-01 1.008 0 - 2193 WATR 446 HOH OT 85 -8.34000000e-01 15.9994 0 - 2194 WATR 446 HOH HT 84 4.17000000e-01 1.008 0 - 2195 WATR 446 HOH HT 84 4.17000000e-01 1.008 0 - 2196 WATR 447 HOH OT 85 -8.34000000e-01 15.9994 0 - 2197 WATR 447 HOH HT 84 4.17000000e-01 1.008 0 - 2198 WATR 447 HOH HT 84 4.17000000e-01 1.008 0 - 2199 WATR 448 HOH OT 85 -8.34000000e-01 15.9994 0 - 2200 WATR 448 HOH HT 84 4.17000000e-01 1.008 0 - 2201 WATR 448 HOH HT 84 4.17000000e-01 1.008 0 - 2202 WATR 449 HOH OT 85 -8.34000000e-01 15.9994 0 - 2203 WATR 449 HOH HT 84 4.17000000e-01 1.008 0 - 2204 WATR 449 HOH HT 84 4.17000000e-01 1.008 0 - 2205 WATR 450 HOH OT 85 -8.34000000e-01 15.9994 0 - 2206 WATR 450 HOH HT 84 4.17000000e-01 1.008 0 - 2207 WATR 450 HOH HT 84 4.17000000e-01 1.008 0 - 2208 WATR 451 HOH OT 85 -8.34000000e-01 15.9994 0 - 2209 WATR 451 HOH HT 84 4.17000000e-01 1.008 0 - 2210 WATR 451 HOH HT 84 4.17000000e-01 1.008 0 - 2211 WATR 452 HOH OT 85 -8.34000000e-01 15.9994 0 - 2212 WATR 452 HOH HT 84 4.17000000e-01 1.008 0 - 2213 WATR 452 HOH HT 84 4.17000000e-01 1.008 0 - 2214 WATR 453 HOH OT 85 -8.34000000e-01 15.9994 0 - 2215 WATR 453 HOH HT 84 4.17000000e-01 1.008 0 - 2216 WATR 453 HOH HT 84 4.17000000e-01 1.008 0 - 2217 WATR 454 HOH OT 85 -8.34000000e-01 15.9994 0 - 2218 WATR 454 HOH HT 84 4.17000000e-01 1.008 0 - 2219 WATR 454 HOH HT 84 4.17000000e-01 1.008 0 - 2220 WATR 455 HOH OT 85 -8.34000000e-01 15.9994 0 - 2221 WATR 455 HOH HT 84 4.17000000e-01 1.008 0 - 2222 WATR 455 HOH HT 84 4.17000000e-01 1.008 0 - 2223 WATR 456 HOH OT 85 -8.34000000e-01 15.9994 0 - 2224 WATR 456 HOH HT 84 4.17000000e-01 1.008 0 - 2225 WATR 456 HOH HT 84 4.17000000e-01 1.008 0 - 2226 WATR 457 HOH OT 85 -8.34000000e-01 15.9994 0 - 2227 WATR 457 HOH HT 84 4.17000000e-01 1.008 0 - 2228 WATR 457 HOH HT 84 4.17000000e-01 1.008 0 - 2229 WATR 458 HOH OT 85 -8.34000000e-01 15.9994 0 - 2230 WATR 458 HOH HT 84 4.17000000e-01 1.008 0 - 2231 WATR 458 HOH HT 84 4.17000000e-01 1.008 0 - 2232 WATR 459 HOH OT 85 -8.34000000e-01 15.9994 0 - 2233 WATR 459 HOH HT 84 4.17000000e-01 1.008 0 - 2234 WATR 459 HOH HT 84 4.17000000e-01 1.008 0 - 2235 WATR 460 HOH OT 85 -8.34000000e-01 15.9994 0 - 2236 WATR 460 HOH HT 84 4.17000000e-01 1.008 0 - 2237 WATR 460 HOH HT 84 4.17000000e-01 1.008 0 - 2238 WATR 461 HOH OT 85 -8.34000000e-01 15.9994 0 - 2239 WATR 461 HOH HT 84 4.17000000e-01 1.008 0 - 2240 WATR 461 HOH HT 84 4.17000000e-01 1.008 0 - 2241 WATR 462 HOH OT 85 -8.34000000e-01 15.9994 0 - 2242 WATR 462 HOH HT 84 4.17000000e-01 1.008 0 - 2243 WATR 462 HOH HT 84 4.17000000e-01 1.008 0 - 2244 WATR 463 HOH OT 85 -8.34000000e-01 15.9994 0 - 2245 WATR 463 HOH HT 84 4.17000000e-01 1.008 0 - 2246 WATR 463 HOH HT 84 4.17000000e-01 1.008 0 - 2247 WATR 464 HOH OT 85 -8.34000000e-01 15.9994 0 - 2248 WATR 464 HOH HT 84 4.17000000e-01 1.008 0 - 2249 WATR 464 HOH HT 84 4.17000000e-01 1.008 0 - 2250 WATR 465 HOH OT 85 -8.34000000e-01 15.9994 0 - 2251 WATR 465 HOH HT 84 4.17000000e-01 1.008 0 - 2252 WATR 465 HOH HT 84 4.17000000e-01 1.008 0 - 2253 WATR 466 HOH OT 85 -8.34000000e-01 15.9994 0 - 2254 WATR 466 HOH HT 84 4.17000000e-01 1.008 0 - 2255 WATR 466 HOH HT 84 4.17000000e-01 1.008 0 - 2256 WATR 467 HOH OT 85 -8.34000000e-01 15.9994 0 - 2257 WATR 467 HOH HT 84 4.17000000e-01 1.008 0 - 2258 WATR 467 HOH HT 84 4.17000000e-01 1.008 0 - 2259 WATR 468 HOH OT 85 -8.34000000e-01 15.9994 0 - 2260 WATR 468 HOH HT 84 4.17000000e-01 1.008 0 - 2261 WATR 468 HOH HT 84 4.17000000e-01 1.008 0 - 2262 WATR 469 HOH OT 85 -8.34000000e-01 15.9994 0 - 2263 WATR 469 HOH HT 84 4.17000000e-01 1.008 0 - 2264 WATR 469 HOH HT 84 4.17000000e-01 1.008 0 - 2265 WATR 470 HOH OT 85 -8.34000000e-01 15.9994 0 - 2266 WATR 470 HOH HT 84 4.17000000e-01 1.008 0 - 2267 WATR 470 HOH HT 84 4.17000000e-01 1.008 0 - 2268 WATR 471 HOH OT 85 -8.34000000e-01 15.9994 0 - 2269 WATR 471 HOH HT 84 4.17000000e-01 1.008 0 - 2270 WATR 471 HOH HT 84 4.17000000e-01 1.008 0 - 2271 WATR 472 HOH OT 85 -8.34000000e-01 15.9994 0 - 2272 WATR 472 HOH HT 84 4.17000000e-01 1.008 0 - 2273 WATR 472 HOH HT 84 4.17000000e-01 1.008 0 - 2274 WATR 473 HOH OT 85 -8.34000000e-01 15.9994 0 - 2275 WATR 473 HOH HT 84 4.17000000e-01 1.008 0 - 2276 WATR 473 HOH HT 84 4.17000000e-01 1.008 0 - 2277 WATR 474 HOH OT 85 -8.34000000e-01 15.9994 0 - 2278 WATR 474 HOH HT 84 4.17000000e-01 1.008 0 - 2279 WATR 474 HOH HT 84 4.17000000e-01 1.008 0 - 2280 WATR 475 HOH OT 85 -8.34000000e-01 15.9994 0 - 2281 WATR 475 HOH HT 84 4.17000000e-01 1.008 0 - 2282 WATR 475 HOH HT 84 4.17000000e-01 1.008 0 - 2283 WATR 476 HOH OT 85 -8.34000000e-01 15.9994 0 - 2284 WATR 476 HOH HT 84 4.17000000e-01 1.008 0 - 2285 WATR 476 HOH HT 84 4.17000000e-01 1.008 0 - 2286 WATR 477 HOH OT 85 -8.34000000e-01 15.9994 0 - 2287 WATR 477 HOH HT 84 4.17000000e-01 1.008 0 - 2288 WATR 477 HOH HT 84 4.17000000e-01 1.008 0 - 2289 WATR 478 HOH OT 85 -8.34000000e-01 15.9994 0 - 2290 WATR 478 HOH HT 84 4.17000000e-01 1.008 0 - 2291 WATR 478 HOH HT 84 4.17000000e-01 1.008 0 - 2292 WATR 479 HOH OT 85 -8.34000000e-01 15.9994 0 - 2293 WATR 479 HOH HT 84 4.17000000e-01 1.008 0 - 2294 WATR 479 HOH HT 84 4.17000000e-01 1.008 0 - 2295 WATR 480 HOH OT 85 -8.34000000e-01 15.9994 0 - 2296 WATR 480 HOH HT 84 4.17000000e-01 1.008 0 - 2297 WATR 480 HOH HT 84 4.17000000e-01 1.008 0 - 2298 WATR 481 HOH OT 85 -8.34000000e-01 15.9994 0 - 2299 WATR 481 HOH HT 84 4.17000000e-01 1.008 0 - 2300 WATR 481 HOH HT 84 4.17000000e-01 1.008 0 - 2301 WATR 482 HOH OT 85 -8.34000000e-01 15.9994 0 - 2302 WATR 482 HOH HT 84 4.17000000e-01 1.008 0 - 2303 WATR 482 HOH HT 84 4.17000000e-01 1.008 0 - 2304 WATR 483 HOH OT 85 -8.34000000e-01 15.9994 0 - 2305 WATR 483 HOH HT 84 4.17000000e-01 1.008 0 - 2306 WATR 483 HOH HT 84 4.17000000e-01 1.008 0 - 2307 WATR 484 HOH OT 85 -8.34000000e-01 15.9994 0 - 2308 WATR 484 HOH HT 84 4.17000000e-01 1.008 0 - 2309 WATR 484 HOH HT 84 4.17000000e-01 1.008 0 - 2310 WATR 485 HOH OT 85 -8.34000000e-01 15.9994 0 - 2311 WATR 485 HOH HT 84 4.17000000e-01 1.008 0 - 2312 WATR 485 HOH HT 84 4.17000000e-01 1.008 0 - 2313 WATR 486 HOH OT 85 -8.34000000e-01 15.9994 0 - 2314 WATR 486 HOH HT 84 4.17000000e-01 1.008 0 - 2315 WATR 486 HOH HT 84 4.17000000e-01 1.008 0 - 2316 WATR 487 HOH OT 85 -8.34000000e-01 15.9994 0 - 2317 WATR 487 HOH HT 84 4.17000000e-01 1.008 0 - 2318 WATR 487 HOH HT 84 4.17000000e-01 1.008 0 - 2319 WATR 488 HOH OT 85 -8.34000000e-01 15.9994 0 - 2320 WATR 488 HOH HT 84 4.17000000e-01 1.008 0 - 2321 WATR 488 HOH HT 84 4.17000000e-01 1.008 0 - 2322 WATR 489 HOH OT 85 -8.34000000e-01 15.9994 0 - 2323 WATR 489 HOH HT 84 4.17000000e-01 1.008 0 - 2324 WATR 489 HOH HT 84 4.17000000e-01 1.008 0 - 2325 WATR 490 HOH OT 85 -8.34000000e-01 15.9994 0 - 2326 WATR 490 HOH HT 84 4.17000000e-01 1.008 0 - 2327 WATR 490 HOH HT 84 4.17000000e-01 1.008 0 - 2328 WATR 491 HOH OT 85 -8.34000000e-01 15.9994 0 - 2329 WATR 491 HOH HT 84 4.17000000e-01 1.008 0 - 2330 WATR 491 HOH HT 84 4.17000000e-01 1.008 0 - 2331 WATR 492 HOH OT 85 -8.34000000e-01 15.9994 0 - 2332 WATR 492 HOH HT 84 4.17000000e-01 1.008 0 - 2333 WATR 492 HOH HT 84 4.17000000e-01 1.008 0 - 2334 WATR 493 HOH OT 85 -8.34000000e-01 15.9994 0 - 2335 WATR 493 HOH HT 84 4.17000000e-01 1.008 0 - 2336 WATR 493 HOH HT 84 4.17000000e-01 1.008 0 - 2337 WATR 494 HOH OT 85 -8.34000000e-01 15.9994 0 - 2338 WATR 494 HOH HT 84 4.17000000e-01 1.008 0 - 2339 WATR 494 HOH HT 84 4.17000000e-01 1.008 0 - 2340 WATR 495 HOH OT 85 -8.34000000e-01 15.9994 0 - 2341 WATR 495 HOH HT 84 4.17000000e-01 1.008 0 - 2342 WATR 495 HOH HT 84 4.17000000e-01 1.008 0 - 2343 WATR 496 HOH OT 85 -8.34000000e-01 15.9994 0 - 2344 WATR 496 HOH HT 84 4.17000000e-01 1.008 0 - 2345 WATR 496 HOH HT 84 4.17000000e-01 1.008 0 - 2346 WATR 497 HOH OT 85 -8.34000000e-01 15.9994 0 - 2347 WATR 497 HOH HT 84 4.17000000e-01 1.008 0 - 2348 WATR 497 HOH HT 84 4.17000000e-01 1.008 0 - 2349 WATR 498 HOH OT 85 -8.34000000e-01 15.9994 0 - 2350 WATR 498 HOH HT 84 4.17000000e-01 1.008 0 - 2351 WATR 498 HOH HT 84 4.17000000e-01 1.008 0 - 2352 WATR 499 HOH OT 85 -8.34000000e-01 15.9994 0 - 2353 WATR 499 HOH HT 84 4.17000000e-01 1.008 0 - 2354 WATR 499 HOH HT 84 4.17000000e-01 1.008 0 - 2355 WATR 500 HOH OT 85 -8.34000000e-01 15.9994 0 - 2356 WATR 500 HOH HT 84 4.17000000e-01 1.008 0 - 2357 WATR 500 HOH HT 84 4.17000000e-01 1.008 0 - 2358 WATR 501 HOH OT 85 -8.34000000e-01 15.9994 0 - 2359 WATR 501 HOH HT 84 4.17000000e-01 1.008 0 - 2360 WATR 501 HOH HT 84 4.17000000e-01 1.008 0 - 2361 WATR 502 HOH OT 85 -8.34000000e-01 15.9994 0 - 2362 WATR 502 HOH HT 84 4.17000000e-01 1.008 0 - 2363 WATR 502 HOH HT 84 4.17000000e-01 1.008 0 - 2364 SALT 3 ION SOD 87 1.00000000e+00 22.9897 0 - 2365 WATR 503 HOH OT 85 -8.34000000e-01 15.9994 0 - 2366 WATR 503 HOH HT 84 4.17000000e-01 1.008 0 + 994 WATR 46 HOH HT 84 4.17000000e-01 1.008 0 + 995 SALT 2 ION SOD 87 1.00000000e+00 22.9897 0 + 996 WATR 47 HOH OT 85 -8.34000000e-01 15.9994 0 + 997 WATR 47 HOH HT 84 4.17000000e-01 1.008 0 + 998 WATR 47 HOH HT 84 4.17000000e-01 1.008 0 + 999 WATR 48 HOH OT 85 -8.34000000e-01 15.9994 0 + 1000 WATR 48 HOH HT 84 4.17000000e-01 1.008 0 + 1001 WATR 48 HOH HT 84 4.17000000e-01 1.008 0 + 1002 WATR 49 HOH OT 85 -8.34000000e-01 15.9994 0 + 1003 WATR 49 HOH HT 84 4.17000000e-01 1.008 0 + 1004 WATR 49 HOH HT 84 4.17000000e-01 1.008 0 + 1005 WATR 50 HOH OT 85 -8.34000000e-01 15.9994 0 + 1006 WATR 50 HOH HT 84 4.17000000e-01 1.008 0 + 1007 WATR 50 HOH HT 84 4.17000000e-01 1.008 0 + 1008 WATR 51 HOH OT 85 -8.34000000e-01 15.9994 0 + 1009 WATR 51 HOH HT 84 4.17000000e-01 1.008 0 + 1010 WATR 51 HOH HT 84 4.17000000e-01 1.008 0 + 1011 WATR 52 HOH OT 85 -8.34000000e-01 15.9994 0 + 1012 WATR 52 HOH HT 84 4.17000000e-01 1.008 0 + 1013 WATR 52 HOH HT 84 4.17000000e-01 1.008 0 + 1014 WATR 53 HOH OT 85 -8.34000000e-01 15.9994 0 + 1015 WATR 53 HOH HT 84 4.17000000e-01 1.008 0 + 1016 WATR 53 HOH HT 84 4.17000000e-01 1.008 0 + 1017 WATR 54 HOH OT 85 -8.34000000e-01 15.9994 0 + 1018 WATR 54 HOH HT 84 4.17000000e-01 1.008 0 + 1019 WATR 54 HOH HT 84 4.17000000e-01 1.008 0 + 1020 WATR 55 HOH OT 85 -8.34000000e-01 15.9994 0 + 1021 WATR 55 HOH HT 84 4.17000000e-01 1.008 0 + 1022 WATR 55 HOH HT 84 4.17000000e-01 1.008 0 + 1023 WATR 56 HOH OT 85 -8.34000000e-01 15.9994 0 + 1024 WATR 56 HOH HT 84 4.17000000e-01 1.008 0 + 1025 WATR 56 HOH HT 84 4.17000000e-01 1.008 0 + 1026 WATR 57 HOH OT 85 -8.34000000e-01 15.9994 0 + 1027 WATR 57 HOH HT 84 4.17000000e-01 1.008 0 + 1028 WATR 57 HOH HT 84 4.17000000e-01 1.008 0 + 1029 WATR 58 HOH OT 85 -8.34000000e-01 15.9994 0 + 1030 WATR 58 HOH HT 84 4.17000000e-01 1.008 0 + 1031 WATR 58 HOH HT 84 4.17000000e-01 1.008 0 + 1032 WATR 59 HOH OT 85 -8.34000000e-01 15.9994 0 + 1033 WATR 59 HOH HT 84 4.17000000e-01 1.008 0 + 1034 WATR 59 HOH HT 84 4.17000000e-01 1.008 0 + 1035 WATR 60 HOH OT 85 -8.34000000e-01 15.9994 0 + 1036 WATR 60 HOH HT 84 4.17000000e-01 1.008 0 + 1037 WATR 60 HOH HT 84 4.17000000e-01 1.008 0 + 1038 WATR 61 HOH OT 85 -8.34000000e-01 15.9994 0 + 1039 WATR 61 HOH HT 84 4.17000000e-01 1.008 0 + 1040 WATR 61 HOH HT 84 4.17000000e-01 1.008 0 + 1041 WATR 62 HOH OT 85 -8.34000000e-01 15.9994 0 + 1042 WATR 62 HOH HT 84 4.17000000e-01 1.008 0 + 1043 WATR 62 HOH HT 84 4.17000000e-01 1.008 0 + 1044 WATR 63 HOH OT 85 -8.34000000e-01 15.9994 0 + 1045 WATR 63 HOH HT 84 4.17000000e-01 1.008 0 + 1046 WATR 63 HOH HT 84 4.17000000e-01 1.008 0 + 1047 WATR 64 HOH OT 85 -8.34000000e-01 15.9994 0 + 1048 WATR 64 HOH HT 84 4.17000000e-01 1.008 0 + 1049 WATR 64 HOH HT 84 4.17000000e-01 1.008 0 + 1050 WATR 65 HOH OT 85 -8.34000000e-01 15.9994 0 + 1051 WATR 65 HOH HT 84 4.17000000e-01 1.008 0 + 1052 WATR 65 HOH HT 84 4.17000000e-01 1.008 0 + 1053 WATR 66 HOH OT 85 -8.34000000e-01 15.9994 0 + 1054 WATR 66 HOH HT 84 4.17000000e-01 1.008 0 + 1055 WATR 66 HOH HT 84 4.17000000e-01 1.008 0 + 1056 WATR 67 HOH OT 85 -8.34000000e-01 15.9994 0 + 1057 WATR 67 HOH HT 84 4.17000000e-01 1.008 0 + 1058 WATR 67 HOH HT 84 4.17000000e-01 1.008 0 + 1059 WATR 68 HOH OT 85 -8.34000000e-01 15.9994 0 + 1060 WATR 68 HOH HT 84 4.17000000e-01 1.008 0 + 1061 WATR 68 HOH HT 84 4.17000000e-01 1.008 0 + 1062 WATR 69 HOH OT 85 -8.34000000e-01 15.9994 0 + 1063 WATR 69 HOH HT 84 4.17000000e-01 1.008 0 + 1064 WATR 69 HOH HT 84 4.17000000e-01 1.008 0 + 1065 WATR 70 HOH OT 85 -8.34000000e-01 15.9994 0 + 1066 WATR 70 HOH HT 84 4.17000000e-01 1.008 0 + 1067 WATR 70 HOH HT 84 4.17000000e-01 1.008 0 + 1068 WATR 71 HOH OT 85 -8.34000000e-01 15.9994 0 + 1069 WATR 71 HOH HT 84 4.17000000e-01 1.008 0 + 1070 WATR 71 HOH HT 84 4.17000000e-01 1.008 0 + 1071 WATR 72 HOH OT 85 -8.34000000e-01 15.9994 0 + 1072 WATR 72 HOH HT 84 4.17000000e-01 1.008 0 + 1073 WATR 72 HOH HT 84 4.17000000e-01 1.008 0 + 1074 WATR 73 HOH OT 85 -8.34000000e-01 15.9994 0 + 1075 WATR 73 HOH HT 84 4.17000000e-01 1.008 0 + 1076 WATR 73 HOH HT 84 4.17000000e-01 1.008 0 + 1077 WATR 74 HOH OT 85 -8.34000000e-01 15.9994 0 + 1078 WATR 74 HOH HT 84 4.17000000e-01 1.008 0 + 1079 WATR 74 HOH HT 84 4.17000000e-01 1.008 0 + 1080 WATR 75 HOH OT 85 -8.34000000e-01 15.9994 0 + 1081 WATR 75 HOH HT 84 4.17000000e-01 1.008 0 + 1082 WATR 75 HOH HT 84 4.17000000e-01 1.008 0 + 1083 WATR 76 HOH OT 85 -8.34000000e-01 15.9994 0 + 1084 WATR 76 HOH HT 84 4.17000000e-01 1.008 0 + 1085 WATR 76 HOH HT 84 4.17000000e-01 1.008 0 + 1086 WATR 77 HOH OT 85 -8.34000000e-01 15.9994 0 + 1087 WATR 77 HOH HT 84 4.17000000e-01 1.008 0 + 1088 WATR 77 HOH HT 84 4.17000000e-01 1.008 0 + 1089 WATR 78 HOH OT 85 -8.34000000e-01 15.9994 0 + 1090 WATR 78 HOH HT 84 4.17000000e-01 1.008 0 + 1091 WATR 78 HOH HT 84 4.17000000e-01 1.008 0 + 1092 WATR 79 HOH OT 85 -8.34000000e-01 15.9994 0 + 1093 WATR 79 HOH HT 84 4.17000000e-01 1.008 0 + 1094 WATR 79 HOH HT 84 4.17000000e-01 1.008 0 + 1095 WATR 80 HOH OT 85 -8.34000000e-01 15.9994 0 + 1096 WATR 80 HOH HT 84 4.17000000e-01 1.008 0 + 1097 WATR 80 HOH HT 84 4.17000000e-01 1.008 0 + 1098 WATR 81 HOH OT 85 -8.34000000e-01 15.9994 0 + 1099 WATR 81 HOH HT 84 4.17000000e-01 1.008 0 + 1100 WATR 81 HOH HT 84 4.17000000e-01 1.008 0 + 1101 WATR 82 HOH OT 85 -8.34000000e-01 15.9994 0 + 1102 WATR 82 HOH HT 84 4.17000000e-01 1.008 0 + 1103 WATR 82 HOH HT 84 4.17000000e-01 1.008 0 + 1104 WATR 83 HOH OT 85 -8.34000000e-01 15.9994 0 + 1105 WATR 83 HOH HT 84 4.17000000e-01 1.008 0 + 1106 WATR 83 HOH HT 84 4.17000000e-01 1.008 0 + 1107 WATR 84 HOH OT 85 -8.34000000e-01 15.9994 0 + 1108 WATR 84 HOH HT 84 4.17000000e-01 1.008 0 + 1109 WATR 84 HOH HT 84 4.17000000e-01 1.008 0 + 1110 WATR 85 HOH OT 85 -8.34000000e-01 15.9994 0 + 1111 WATR 85 HOH HT 84 4.17000000e-01 1.008 0 + 1112 WATR 85 HOH HT 84 4.17000000e-01 1.008 0 + 1113 WATR 86 HOH OT 85 -8.34000000e-01 15.9994 0 + 1114 WATR 86 HOH HT 84 4.17000000e-01 1.008 0 + 1115 WATR 86 HOH HT 84 4.17000000e-01 1.008 0 + 1116 WATR 87 HOH OT 85 -8.34000000e-01 15.9994 0 + 1117 WATR 87 HOH HT 84 4.17000000e-01 1.008 0 + 1118 WATR 87 HOH HT 84 4.17000000e-01 1.008 0 + 1119 WATR 88 HOH OT 85 -8.34000000e-01 15.9994 0 + 1120 WATR 88 HOH HT 84 4.17000000e-01 1.008 0 + 1121 WATR 88 HOH HT 84 4.17000000e-01 1.008 0 + 1122 WATR 89 HOH OT 85 -8.34000000e-01 15.9994 0 + 1123 WATR 89 HOH HT 84 4.17000000e-01 1.008 0 + 1124 WATR 89 HOH HT 84 4.17000000e-01 1.008 0 + 1125 WATR 90 HOH OT 85 -8.34000000e-01 15.9994 0 + 1126 WATR 90 HOH HT 84 4.17000000e-01 1.008 0 + 1127 WATR 90 HOH HT 84 4.17000000e-01 1.008 0 + 1128 WATR 91 HOH OT 85 -8.34000000e-01 15.9994 0 + 1129 WATR 91 HOH HT 84 4.17000000e-01 1.008 0 + 1130 WATR 91 HOH HT 84 4.17000000e-01 1.008 0 + 1131 WATR 92 HOH OT 85 -8.34000000e-01 15.9994 0 + 1132 WATR 92 HOH HT 84 4.17000000e-01 1.008 0 + 1133 WATR 92 HOH HT 84 4.17000000e-01 1.008 0 + 1134 WATR 93 HOH OT 85 -8.34000000e-01 15.9994 0 + 1135 WATR 93 HOH HT 84 4.17000000e-01 1.008 0 + 1136 WATR 93 HOH HT 84 4.17000000e-01 1.008 0 + 1137 WATR 94 HOH OT 85 -8.34000000e-01 15.9994 0 + 1138 WATR 94 HOH HT 84 4.17000000e-01 1.008 0 + 1139 WATR 94 HOH HT 84 4.17000000e-01 1.008 0 + 1140 WATR 95 HOH OT 85 -8.34000000e-01 15.9994 0 + 1141 WATR 95 HOH HT 84 4.17000000e-01 1.008 0 + 1142 WATR 95 HOH HT 84 4.17000000e-01 1.008 0 + 1143 WATR 96 HOH OT 85 -8.34000000e-01 15.9994 0 + 1144 WATR 96 HOH HT 84 4.17000000e-01 1.008 0 + 1145 WATR 96 HOH HT 84 4.17000000e-01 1.008 0 + 1146 WATR 97 HOH OT 85 -8.34000000e-01 15.9994 0 + 1147 WATR 97 HOH HT 84 4.17000000e-01 1.008 0 + 1148 WATR 97 HOH HT 84 4.17000000e-01 1.008 0 + 1149 WATR 98 HOH OT 85 -8.34000000e-01 15.9994 0 + 1150 WATR 98 HOH HT 84 4.17000000e-01 1.008 0 + 1151 WATR 98 HOH HT 84 4.17000000e-01 1.008 0 + 1152 WATR 99 HOH OT 85 -8.34000000e-01 15.9994 0 + 1153 WATR 99 HOH HT 84 4.17000000e-01 1.008 0 + 1154 WATR 99 HOH HT 84 4.17000000e-01 1.008 0 + 1155 WATR 100 HOH OT 85 -8.34000000e-01 15.9994 0 + 1156 WATR 100 HOH HT 84 4.17000000e-01 1.008 0 + 1157 WATR 100 HOH HT 84 4.17000000e-01 1.008 0 + 1158 WATR 101 HOH OT 85 -8.34000000e-01 15.9994 0 + 1159 WATR 101 HOH HT 84 4.17000000e-01 1.008 0 + 1160 WATR 101 HOH HT 84 4.17000000e-01 1.008 0 + 1161 WATR 102 HOH OT 85 -8.34000000e-01 15.9994 0 + 1162 WATR 102 HOH HT 84 4.17000000e-01 1.008 0 + 1163 WATR 102 HOH HT 84 4.17000000e-01 1.008 0 + 1164 WATR 103 HOH OT 85 -8.34000000e-01 15.9994 0 + 1165 WATR 103 HOH HT 84 4.17000000e-01 1.008 0 + 1166 WATR 103 HOH HT 84 4.17000000e-01 1.008 0 + 1167 WATR 104 HOH OT 85 -8.34000000e-01 15.9994 0 + 1168 WATR 104 HOH HT 84 4.17000000e-01 1.008 0 + 1169 WATR 104 HOH HT 84 4.17000000e-01 1.008 0 + 1170 WATR 105 HOH OT 85 -8.34000000e-01 15.9994 0 + 1171 WATR 105 HOH HT 84 4.17000000e-01 1.008 0 + 1172 WATR 105 HOH HT 84 4.17000000e-01 1.008 0 + 1173 WATR 106 HOH OT 85 -8.34000000e-01 15.9994 0 + 1174 WATR 106 HOH HT 84 4.17000000e-01 1.008 0 + 1175 WATR 106 HOH HT 84 4.17000000e-01 1.008 0 + 1176 WATR 107 HOH OT 85 -8.34000000e-01 15.9994 0 + 1177 WATR 107 HOH HT 84 4.17000000e-01 1.008 0 + 1178 WATR 107 HOH HT 84 4.17000000e-01 1.008 0 + 1179 WATR 108 HOH OT 85 -8.34000000e-01 15.9994 0 + 1180 WATR 108 HOH HT 84 4.17000000e-01 1.008 0 + 1181 WATR 108 HOH HT 84 4.17000000e-01 1.008 0 + 1182 WATR 109 HOH OT 85 -8.34000000e-01 15.9994 0 + 1183 WATR 109 HOH HT 84 4.17000000e-01 1.008 0 + 1184 WATR 109 HOH HT 84 4.17000000e-01 1.008 0 + 1185 WATR 110 HOH OT 85 -8.34000000e-01 15.9994 0 + 1186 WATR 110 HOH HT 84 4.17000000e-01 1.008 0 + 1187 WATR 110 HOH HT 84 4.17000000e-01 1.008 0 + 1188 WATR 111 HOH OT 85 -8.34000000e-01 15.9994 0 + 1189 WATR 111 HOH HT 84 4.17000000e-01 1.008 0 + 1190 WATR 111 HOH HT 84 4.17000000e-01 1.008 0 + 1191 WATR 112 HOH OT 85 -8.34000000e-01 15.9994 0 + 1192 WATR 112 HOH HT 84 4.17000000e-01 1.008 0 + 1193 WATR 112 HOH HT 84 4.17000000e-01 1.008 0 + 1194 WATR 113 HOH OT 85 -8.34000000e-01 15.9994 0 + 1195 WATR 113 HOH HT 84 4.17000000e-01 1.008 0 + 1196 WATR 113 HOH HT 84 4.17000000e-01 1.008 0 + 1197 WATR 114 HOH OT 85 -8.34000000e-01 15.9994 0 + 1198 WATR 114 HOH HT 84 4.17000000e-01 1.008 0 + 1199 WATR 114 HOH HT 84 4.17000000e-01 1.008 0 + 1200 WATR 115 HOH OT 85 -8.34000000e-01 15.9994 0 + 1201 WATR 115 HOH HT 84 4.17000000e-01 1.008 0 + 1202 WATR 115 HOH HT 84 4.17000000e-01 1.008 0 + 1203 WATR 116 HOH OT 85 -8.34000000e-01 15.9994 0 + 1204 WATR 116 HOH HT 84 4.17000000e-01 1.008 0 + 1205 WATR 116 HOH HT 84 4.17000000e-01 1.008 0 + 1206 WATR 117 HOH OT 85 -8.34000000e-01 15.9994 0 + 1207 WATR 117 HOH HT 84 4.17000000e-01 1.008 0 + 1208 WATR 117 HOH HT 84 4.17000000e-01 1.008 0 + 1209 WATR 118 HOH OT 85 -8.34000000e-01 15.9994 0 + 1210 WATR 118 HOH HT 84 4.17000000e-01 1.008 0 + 1211 WATR 118 HOH HT 84 4.17000000e-01 1.008 0 + 1212 WATR 119 HOH OT 85 -8.34000000e-01 15.9994 0 + 1213 WATR 119 HOH HT 84 4.17000000e-01 1.008 0 + 1214 WATR 119 HOH HT 84 4.17000000e-01 1.008 0 + 1215 WATR 120 HOH OT 85 -8.34000000e-01 15.9994 0 + 1216 WATR 120 HOH HT 84 4.17000000e-01 1.008 0 + 1217 WATR 120 HOH HT 84 4.17000000e-01 1.008 0 + 1218 WATR 121 HOH OT 85 -8.34000000e-01 15.9994 0 + 1219 WATR 121 HOH HT 84 4.17000000e-01 1.008 0 + 1220 WATR 121 HOH HT 84 4.17000000e-01 1.008 0 + 1221 WATR 122 HOH OT 85 -8.34000000e-01 15.9994 0 + 1222 WATR 122 HOH HT 84 4.17000000e-01 1.008 0 + 1223 WATR 122 HOH HT 84 4.17000000e-01 1.008 0 + 1224 WATR 123 HOH OT 85 -8.34000000e-01 15.9994 0 + 1225 WATR 123 HOH HT 84 4.17000000e-01 1.008 0 + 1226 WATR 123 HOH HT 84 4.17000000e-01 1.008 0 + 1227 WATR 124 HOH OT 85 -8.34000000e-01 15.9994 0 + 1228 WATR 124 HOH HT 84 4.17000000e-01 1.008 0 + 1229 WATR 124 HOH HT 84 4.17000000e-01 1.008 0 + 1230 WATR 125 HOH OT 85 -8.34000000e-01 15.9994 0 + 1231 WATR 125 HOH HT 84 4.17000000e-01 1.008 0 + 1232 WATR 125 HOH HT 84 4.17000000e-01 1.008 0 + 1233 WATR 126 HOH OT 85 -8.34000000e-01 15.9994 0 + 1234 WATR 126 HOH HT 84 4.17000000e-01 1.008 0 + 1235 WATR 126 HOH HT 84 4.17000000e-01 1.008 0 + 1236 WATR 127 HOH OT 85 -8.34000000e-01 15.9994 0 + 1237 WATR 127 HOH HT 84 4.17000000e-01 1.008 0 + 1238 WATR 127 HOH HT 84 4.17000000e-01 1.008 0 + 1239 WATR 128 HOH OT 85 -8.34000000e-01 15.9994 0 + 1240 WATR 128 HOH HT 84 4.17000000e-01 1.008 0 + 1241 WATR 128 HOH HT 84 4.17000000e-01 1.008 0 + 1242 WATR 129 HOH OT 85 -8.34000000e-01 15.9994 0 + 1243 WATR 129 HOH HT 84 4.17000000e-01 1.008 0 + 1244 WATR 129 HOH HT 84 4.17000000e-01 1.008 0 + 1245 WATR 130 HOH OT 85 -8.34000000e-01 15.9994 0 + 1246 WATR 130 HOH HT 84 4.17000000e-01 1.008 0 + 1247 WATR 130 HOH HT 84 4.17000000e-01 1.008 0 + 1248 WATR 131 HOH OT 85 -8.34000000e-01 15.9994 0 + 1249 WATR 131 HOH HT 84 4.17000000e-01 1.008 0 + 1250 WATR 131 HOH HT 84 4.17000000e-01 1.008 0 + 1251 WATR 132 HOH OT 85 -8.34000000e-01 15.9994 0 + 1252 WATR 132 HOH HT 84 4.17000000e-01 1.008 0 + 1253 WATR 132 HOH HT 84 4.17000000e-01 1.008 0 + 1254 WATR 133 HOH OT 85 -8.34000000e-01 15.9994 0 + 1255 WATR 133 HOH HT 84 4.17000000e-01 1.008 0 + 1256 WATR 133 HOH HT 84 4.17000000e-01 1.008 0 + 1257 WATR 134 HOH OT 85 -8.34000000e-01 15.9994 0 + 1258 WATR 134 HOH HT 84 4.17000000e-01 1.008 0 + 1259 WATR 134 HOH HT 84 4.17000000e-01 1.008 0 + 1260 WATR 135 HOH OT 85 -8.34000000e-01 15.9994 0 + 1261 WATR 135 HOH HT 84 4.17000000e-01 1.008 0 + 1262 WATR 135 HOH HT 84 4.17000000e-01 1.008 0 + 1263 WATR 136 HOH OT 85 -8.34000000e-01 15.9994 0 + 1264 WATR 136 HOH HT 84 4.17000000e-01 1.008 0 + 1265 WATR 136 HOH HT 84 4.17000000e-01 1.008 0 + 1266 WATR 137 HOH OT 85 -8.34000000e-01 15.9994 0 + 1267 WATR 137 HOH HT 84 4.17000000e-01 1.008 0 + 1268 WATR 137 HOH HT 84 4.17000000e-01 1.008 0 + 1269 WATR 138 HOH OT 85 -8.34000000e-01 15.9994 0 + 1270 WATR 138 HOH HT 84 4.17000000e-01 1.008 0 + 1271 WATR 138 HOH HT 84 4.17000000e-01 1.008 0 + 1272 WATR 139 HOH OT 85 -8.34000000e-01 15.9994 0 + 1273 WATR 139 HOH HT 84 4.17000000e-01 1.008 0 + 1274 WATR 139 HOH HT 84 4.17000000e-01 1.008 0 + 1275 WATR 140 HOH OT 85 -8.34000000e-01 15.9994 0 + 1276 WATR 140 HOH HT 84 4.17000000e-01 1.008 0 + 1277 WATR 140 HOH HT 84 4.17000000e-01 1.008 0 + 1278 WATR 141 HOH OT 85 -8.34000000e-01 15.9994 0 + 1279 WATR 141 HOH HT 84 4.17000000e-01 1.008 0 + 1280 WATR 141 HOH HT 84 4.17000000e-01 1.008 0 + 1281 WATR 142 HOH OT 85 -8.34000000e-01 15.9994 0 + 1282 WATR 142 HOH HT 84 4.17000000e-01 1.008 0 + 1283 WATR 142 HOH HT 84 4.17000000e-01 1.008 0 + 1284 WATR 143 HOH OT 85 -8.34000000e-01 15.9994 0 + 1285 WATR 143 HOH HT 84 4.17000000e-01 1.008 0 + 1286 WATR 143 HOH HT 84 4.17000000e-01 1.008 0 + 1287 WATR 144 HOH OT 85 -8.34000000e-01 15.9994 0 + 1288 WATR 144 HOH HT 84 4.17000000e-01 1.008 0 + 1289 WATR 144 HOH HT 84 4.17000000e-01 1.008 0 + 1290 WATR 145 HOH OT 85 -8.34000000e-01 15.9994 0 + 1291 WATR 145 HOH HT 84 4.17000000e-01 1.008 0 + 1292 WATR 145 HOH HT 84 4.17000000e-01 1.008 0 + 1293 WATR 146 HOH OT 85 -8.34000000e-01 15.9994 0 + 1294 WATR 146 HOH HT 84 4.17000000e-01 1.008 0 + 1295 WATR 146 HOH HT 84 4.17000000e-01 1.008 0 + 1296 WATR 147 HOH OT 85 -8.34000000e-01 15.9994 0 + 1297 WATR 147 HOH HT 84 4.17000000e-01 1.008 0 + 1298 WATR 147 HOH HT 84 4.17000000e-01 1.008 0 + 1299 WATR 148 HOH OT 85 -8.34000000e-01 15.9994 0 + 1300 WATR 148 HOH HT 84 4.17000000e-01 1.008 0 + 1301 WATR 148 HOH HT 84 4.17000000e-01 1.008 0 + 1302 WATR 149 HOH OT 85 -8.34000000e-01 15.9994 0 + 1303 WATR 149 HOH HT 84 4.17000000e-01 1.008 0 + 1304 WATR 149 HOH HT 84 4.17000000e-01 1.008 0 + 1305 WATR 150 HOH OT 85 -8.34000000e-01 15.9994 0 + 1306 WATR 150 HOH HT 84 4.17000000e-01 1.008 0 + 1307 WATR 150 HOH HT 84 4.17000000e-01 1.008 0 + 1308 WATR 151 HOH OT 85 -8.34000000e-01 15.9994 0 + 1309 WATR 151 HOH HT 84 4.17000000e-01 1.008 0 + 1310 WATR 151 HOH HT 84 4.17000000e-01 1.008 0 + 1311 WATR 152 HOH OT 85 -8.34000000e-01 15.9994 0 + 1312 WATR 152 HOH HT 84 4.17000000e-01 1.008 0 + 1313 WATR 152 HOH HT 84 4.17000000e-01 1.008 0 + 1314 WATR 153 HOH OT 85 -8.34000000e-01 15.9994 0 + 1315 WATR 153 HOH HT 84 4.17000000e-01 1.008 0 + 1316 WATR 153 HOH HT 84 4.17000000e-01 1.008 0 + 1317 WATR 154 HOH OT 85 -8.34000000e-01 15.9994 0 + 1318 WATR 154 HOH HT 84 4.17000000e-01 1.008 0 + 1319 WATR 154 HOH HT 84 4.17000000e-01 1.008 0 + 1320 WATR 155 HOH OT 85 -8.34000000e-01 15.9994 0 + 1321 WATR 155 HOH HT 84 4.17000000e-01 1.008 0 + 1322 WATR 155 HOH HT 84 4.17000000e-01 1.008 0 + 1323 WATR 156 HOH OT 85 -8.34000000e-01 15.9994 0 + 1324 WATR 156 HOH HT 84 4.17000000e-01 1.008 0 + 1325 WATR 156 HOH HT 84 4.17000000e-01 1.008 0 + 1326 WATR 157 HOH OT 85 -8.34000000e-01 15.9994 0 + 1327 WATR 157 HOH HT 84 4.17000000e-01 1.008 0 + 1328 WATR 157 HOH HT 84 4.17000000e-01 1.008 0 + 1329 WATR 158 HOH OT 85 -8.34000000e-01 15.9994 0 + 1330 WATR 158 HOH HT 84 4.17000000e-01 1.008 0 + 1331 WATR 158 HOH HT 84 4.17000000e-01 1.008 0 + 1332 WATR 159 HOH OT 85 -8.34000000e-01 15.9994 0 + 1333 WATR 159 HOH HT 84 4.17000000e-01 1.008 0 + 1334 WATR 159 HOH HT 84 4.17000000e-01 1.008 0 + 1335 WATR 160 HOH OT 85 -8.34000000e-01 15.9994 0 + 1336 WATR 160 HOH HT 84 4.17000000e-01 1.008 0 + 1337 WATR 160 HOH HT 84 4.17000000e-01 1.008 0 + 1338 WATR 161 HOH OT 85 -8.34000000e-01 15.9994 0 + 1339 WATR 161 HOH HT 84 4.17000000e-01 1.008 0 + 1340 WATR 161 HOH HT 84 4.17000000e-01 1.008 0 + 1341 WATR 162 HOH OT 85 -8.34000000e-01 15.9994 0 + 1342 WATR 162 HOH HT 84 4.17000000e-01 1.008 0 + 1343 WATR 162 HOH HT 84 4.17000000e-01 1.008 0 + 1344 WATR 163 HOH OT 85 -8.34000000e-01 15.9994 0 + 1345 WATR 163 HOH HT 84 4.17000000e-01 1.008 0 + 1346 WATR 163 HOH HT 84 4.17000000e-01 1.008 0 + 1347 WATR 164 HOH OT 85 -8.34000000e-01 15.9994 0 + 1348 WATR 164 HOH HT 84 4.17000000e-01 1.008 0 + 1349 WATR 164 HOH HT 84 4.17000000e-01 1.008 0 + 1350 WATR 165 HOH OT 85 -8.34000000e-01 15.9994 0 + 1351 WATR 165 HOH HT 84 4.17000000e-01 1.008 0 + 1352 WATR 165 HOH HT 84 4.17000000e-01 1.008 0 + 1353 WATR 166 HOH OT 85 -8.34000000e-01 15.9994 0 + 1354 WATR 166 HOH HT 84 4.17000000e-01 1.008 0 + 1355 WATR 166 HOH HT 84 4.17000000e-01 1.008 0 + 1356 WATR 167 HOH OT 85 -8.34000000e-01 15.9994 0 + 1357 WATR 167 HOH HT 84 4.17000000e-01 1.008 0 + 1358 WATR 167 HOH HT 84 4.17000000e-01 1.008 0 + 1359 WATR 168 HOH OT 85 -8.34000000e-01 15.9994 0 + 1360 WATR 168 HOH HT 84 4.17000000e-01 1.008 0 + 1361 WATR 168 HOH HT 84 4.17000000e-01 1.008 0 + 1362 WATR 169 HOH OT 85 -8.34000000e-01 15.9994 0 + 1363 WATR 169 HOH HT 84 4.17000000e-01 1.008 0 + 1364 WATR 169 HOH HT 84 4.17000000e-01 1.008 0 + 1365 WATR 170 HOH OT 85 -8.34000000e-01 15.9994 0 + 1366 WATR 170 HOH HT 84 4.17000000e-01 1.008 0 + 1367 WATR 170 HOH HT 84 4.17000000e-01 1.008 0 + 1368 WATR 171 HOH OT 85 -8.34000000e-01 15.9994 0 + 1369 WATR 171 HOH HT 84 4.17000000e-01 1.008 0 + 1370 WATR 171 HOH HT 84 4.17000000e-01 1.008 0 + 1371 WATR 172 HOH OT 85 -8.34000000e-01 15.9994 0 + 1372 WATR 172 HOH HT 84 4.17000000e-01 1.008 0 + 1373 WATR 172 HOH HT 84 4.17000000e-01 1.008 0 + 1374 WATR 173 HOH OT 85 -8.34000000e-01 15.9994 0 + 1375 WATR 173 HOH HT 84 4.17000000e-01 1.008 0 + 1376 WATR 173 HOH HT 84 4.17000000e-01 1.008 0 + 1377 WATR 174 HOH OT 85 -8.34000000e-01 15.9994 0 + 1378 WATR 174 HOH HT 84 4.17000000e-01 1.008 0 + 1379 WATR 174 HOH HT 84 4.17000000e-01 1.008 0 + 1380 WATR 175 HOH OT 85 -8.34000000e-01 15.9994 0 + 1381 WATR 175 HOH HT 84 4.17000000e-01 1.008 0 + 1382 WATR 175 HOH HT 84 4.17000000e-01 1.008 0 + 1383 WATR 176 HOH OT 85 -8.34000000e-01 15.9994 0 + 1384 WATR 176 HOH HT 84 4.17000000e-01 1.008 0 + 1385 WATR 176 HOH HT 84 4.17000000e-01 1.008 0 + 1386 WATR 177 HOH OT 85 -8.34000000e-01 15.9994 0 + 1387 WATR 177 HOH HT 84 4.17000000e-01 1.008 0 + 1388 WATR 177 HOH HT 84 4.17000000e-01 1.008 0 + 1389 WATR 178 HOH OT 85 -8.34000000e-01 15.9994 0 + 1390 WATR 178 HOH HT 84 4.17000000e-01 1.008 0 + 1391 WATR 178 HOH HT 84 4.17000000e-01 1.008 0 + 1392 WATR 179 HOH OT 85 -8.34000000e-01 15.9994 0 + 1393 WATR 179 HOH HT 84 4.17000000e-01 1.008 0 + 1394 WATR 179 HOH HT 84 4.17000000e-01 1.008 0 + 1395 WATR 180 HOH OT 85 -8.34000000e-01 15.9994 0 + 1396 WATR 180 HOH HT 84 4.17000000e-01 1.008 0 + 1397 WATR 180 HOH HT 84 4.17000000e-01 1.008 0 + 1398 WATR 181 HOH OT 85 -8.34000000e-01 15.9994 0 + 1399 WATR 181 HOH HT 84 4.17000000e-01 1.008 0 + 1400 WATR 181 HOH HT 84 4.17000000e-01 1.008 0 + 1401 WATR 182 HOH OT 85 -8.34000000e-01 15.9994 0 + 1402 WATR 182 HOH HT 84 4.17000000e-01 1.008 0 + 1403 WATR 182 HOH HT 84 4.17000000e-01 1.008 0 + 1404 WATR 183 HOH OT 85 -8.34000000e-01 15.9994 0 + 1405 WATR 183 HOH HT 84 4.17000000e-01 1.008 0 + 1406 WATR 183 HOH HT 84 4.17000000e-01 1.008 0 + 1407 WATR 184 HOH OT 85 -8.34000000e-01 15.9994 0 + 1408 WATR 184 HOH HT 84 4.17000000e-01 1.008 0 + 1409 WATR 184 HOH HT 84 4.17000000e-01 1.008 0 + 1410 WATR 185 HOH OT 85 -8.34000000e-01 15.9994 0 + 1411 WATR 185 HOH HT 84 4.17000000e-01 1.008 0 + 1412 WATR 185 HOH HT 84 4.17000000e-01 1.008 0 + 1413 WATR 186 HOH OT 85 -8.34000000e-01 15.9994 0 + 1414 WATR 186 HOH HT 84 4.17000000e-01 1.008 0 + 1415 WATR 186 HOH HT 84 4.17000000e-01 1.008 0 + 1416 WATR 187 HOH OT 85 -8.34000000e-01 15.9994 0 + 1417 WATR 187 HOH HT 84 4.17000000e-01 1.008 0 + 1418 WATR 187 HOH HT 84 4.17000000e-01 1.008 0 + 1419 WATR 188 HOH OT 85 -8.34000000e-01 15.9994 0 + 1420 WATR 188 HOH HT 84 4.17000000e-01 1.008 0 + 1421 WATR 188 HOH HT 84 4.17000000e-01 1.008 0 + 1422 WATR 189 HOH OT 85 -8.34000000e-01 15.9994 0 + 1423 WATR 189 HOH HT 84 4.17000000e-01 1.008 0 + 1424 WATR 189 HOH HT 84 4.17000000e-01 1.008 0 + 1425 WATR 190 HOH OT 85 -8.34000000e-01 15.9994 0 + 1426 WATR 190 HOH HT 84 4.17000000e-01 1.008 0 + 1427 WATR 190 HOH HT 84 4.17000000e-01 1.008 0 + 1428 WATR 191 HOH OT 85 -8.34000000e-01 15.9994 0 + 1429 WATR 191 HOH HT 84 4.17000000e-01 1.008 0 + 1430 WATR 191 HOH HT 84 4.17000000e-01 1.008 0 + 1431 WATR 192 HOH OT 85 -8.34000000e-01 15.9994 0 + 1432 WATR 192 HOH HT 84 4.17000000e-01 1.008 0 + 1433 WATR 192 HOH HT 84 4.17000000e-01 1.008 0 + 1434 SALT 3 ION SOD 87 1.00000000e+00 22.9897 0 + 1435 WATR 193 HOH OT 85 -8.34000000e-01 15.9994 0 + 1436 WATR 193 HOH HT 84 4.17000000e-01 1.008 0 + 1437 WATR 193 HOH HT 84 4.17000000e-01 1.008 0 + 1438 WATR 194 HOH OT 85 -8.34000000e-01 15.9994 0 + 1439 WATR 194 HOH HT 84 4.17000000e-01 1.008 0 + 1440 WATR 194 HOH HT 84 4.17000000e-01 1.008 0 + 1441 WATR 195 HOH OT 85 -8.34000000e-01 15.9994 0 + 1442 WATR 195 HOH HT 84 4.17000000e-01 1.008 0 + 1443 WATR 195 HOH HT 84 4.17000000e-01 1.008 0 + 1444 WATR 196 HOH OT 85 -8.34000000e-01 15.9994 0 + 1445 WATR 196 HOH HT 84 4.17000000e-01 1.008 0 + 1446 WATR 196 HOH HT 84 4.17000000e-01 1.008 0 + 1447 WATR 197 HOH OT 85 -8.34000000e-01 15.9994 0 + 1448 WATR 197 HOH HT 84 4.17000000e-01 1.008 0 + 1449 WATR 197 HOH HT 84 4.17000000e-01 1.008 0 + 1450 WATR 198 HOH OT 85 -8.34000000e-01 15.9994 0 + 1451 WATR 198 HOH HT 84 4.17000000e-01 1.008 0 + 1452 WATR 198 HOH HT 84 4.17000000e-01 1.008 0 + 1453 WATR 199 HOH OT 85 -8.34000000e-01 15.9994 0 + 1454 WATR 199 HOH HT 84 4.17000000e-01 1.008 0 + 1455 WATR 199 HOH HT 84 4.17000000e-01 1.008 0 + 1456 WATR 200 HOH OT 85 -8.34000000e-01 15.9994 0 + 1457 WATR 200 HOH HT 84 4.17000000e-01 1.008 0 + 1458 WATR 200 HOH HT 84 4.17000000e-01 1.008 0 + 1459 WATR 201 HOH OT 85 -8.34000000e-01 15.9994 0 + 1460 WATR 201 HOH HT 84 4.17000000e-01 1.008 0 + 1461 WATR 201 HOH HT 84 4.17000000e-01 1.008 0 + 1462 WATR 202 HOH OT 85 -8.34000000e-01 15.9994 0 + 1463 WATR 202 HOH HT 84 4.17000000e-01 1.008 0 + 1464 WATR 202 HOH HT 84 4.17000000e-01 1.008 0 + 1465 WATR 203 HOH OT 85 -8.34000000e-01 15.9994 0 + 1466 WATR 203 HOH HT 84 4.17000000e-01 1.008 0 + 1467 WATR 203 HOH HT 84 4.17000000e-01 1.008 0 + 1468 WATR 204 HOH OT 85 -8.34000000e-01 15.9994 0 + 1469 WATR 204 HOH HT 84 4.17000000e-01 1.008 0 + 1470 WATR 204 HOH HT 84 4.17000000e-01 1.008 0 + 1471 WATR 205 HOH OT 85 -8.34000000e-01 15.9994 0 + 1472 WATR 205 HOH HT 84 4.17000000e-01 1.008 0 + 1473 WATR 205 HOH HT 84 4.17000000e-01 1.008 0 + 1474 WATR 206 HOH OT 85 -8.34000000e-01 15.9994 0 + 1475 WATR 206 HOH HT 84 4.17000000e-01 1.008 0 + 1476 WATR 206 HOH HT 84 4.17000000e-01 1.008 0 + 1477 WATR 207 HOH OT 85 -8.34000000e-01 15.9994 0 + 1478 WATR 207 HOH HT 84 4.17000000e-01 1.008 0 + 1479 WATR 207 HOH HT 84 4.17000000e-01 1.008 0 + 1480 WATR 208 HOH OT 85 -8.34000000e-01 15.9994 0 + 1481 WATR 208 HOH HT 84 4.17000000e-01 1.008 0 + 1482 WATR 208 HOH HT 84 4.17000000e-01 1.008 0 + 1483 WATR 209 HOH OT 85 -8.34000000e-01 15.9994 0 + 1484 WATR 209 HOH HT 84 4.17000000e-01 1.008 0 + 1485 WATR 209 HOH HT 84 4.17000000e-01 1.008 0 + 1486 WATR 210 HOH OT 85 -8.34000000e-01 15.9994 0 + 1487 WATR 210 HOH HT 84 4.17000000e-01 1.008 0 + 1488 WATR 210 HOH HT 84 4.17000000e-01 1.008 0 + 1489 WATR 211 HOH OT 85 -8.34000000e-01 15.9994 0 + 1490 WATR 211 HOH HT 84 4.17000000e-01 1.008 0 + 1491 WATR 211 HOH HT 84 4.17000000e-01 1.008 0 + 1492 WATR 212 HOH OT 85 -8.34000000e-01 15.9994 0 + 1493 WATR 212 HOH HT 84 4.17000000e-01 1.008 0 + 1494 WATR 212 HOH HT 84 4.17000000e-01 1.008 0 + 1495 WATR 213 HOH OT 85 -8.34000000e-01 15.9994 0 + 1496 WATR 213 HOH HT 84 4.17000000e-01 1.008 0 + 1497 WATR 213 HOH HT 84 4.17000000e-01 1.008 0 + 1498 WATR 214 HOH OT 85 -8.34000000e-01 15.9994 0 + 1499 WATR 214 HOH HT 84 4.17000000e-01 1.008 0 + 1500 WATR 214 HOH HT 84 4.17000000e-01 1.008 0 + 1501 WATR 215 HOH OT 85 -8.34000000e-01 15.9994 0 + 1502 WATR 215 HOH HT 84 4.17000000e-01 1.008 0 + 1503 WATR 215 HOH HT 84 4.17000000e-01 1.008 0 + 1504 WATR 216 HOH OT 85 -8.34000000e-01 15.9994 0 + 1505 WATR 216 HOH HT 84 4.17000000e-01 1.008 0 + 1506 WATR 216 HOH HT 84 4.17000000e-01 1.008 0 + 1507 WATR 217 HOH OT 85 -8.34000000e-01 15.9994 0 + 1508 WATR 217 HOH HT 84 4.17000000e-01 1.008 0 + 1509 WATR 217 HOH HT 84 4.17000000e-01 1.008 0 + 1510 WATR 218 HOH OT 85 -8.34000000e-01 15.9994 0 + 1511 WATR 218 HOH HT 84 4.17000000e-01 1.008 0 + 1512 WATR 218 HOH HT 84 4.17000000e-01 1.008 0 + 1513 WATR 219 HOH OT 85 -8.34000000e-01 15.9994 0 + 1514 WATR 219 HOH HT 84 4.17000000e-01 1.008 0 + 1515 WATR 219 HOH HT 84 4.17000000e-01 1.008 0 + 1516 WATR 220 HOH OT 85 -8.34000000e-01 15.9994 0 + 1517 WATR 220 HOH HT 84 4.17000000e-01 1.008 0 + 1518 WATR 220 HOH HT 84 4.17000000e-01 1.008 0 + 1519 WATR 221 HOH OT 85 -8.34000000e-01 15.9994 0 + 1520 WATR 221 HOH HT 84 4.17000000e-01 1.008 0 + 1521 WATR 221 HOH HT 84 4.17000000e-01 1.008 0 + 1522 WATR 222 HOH OT 85 -8.34000000e-01 15.9994 0 + 1523 WATR 222 HOH HT 84 4.17000000e-01 1.008 0 + 1524 WATR 222 HOH HT 84 4.17000000e-01 1.008 0 + 1525 WATR 223 HOH OT 85 -8.34000000e-01 15.9994 0 + 1526 WATR 223 HOH HT 84 4.17000000e-01 1.008 0 + 1527 WATR 223 HOH HT 84 4.17000000e-01 1.008 0 + 1528 WATR 224 HOH OT 85 -8.34000000e-01 15.9994 0 + 1529 WATR 224 HOH HT 84 4.17000000e-01 1.008 0 + 1530 WATR 224 HOH HT 84 4.17000000e-01 1.008 0 + 1531 WATR 225 HOH OT 85 -8.34000000e-01 15.9994 0 + 1532 WATR 225 HOH HT 84 4.17000000e-01 1.008 0 + 1533 WATR 225 HOH HT 84 4.17000000e-01 1.008 0 + 1534 WATR 226 HOH OT 85 -8.34000000e-01 15.9994 0 + 1535 WATR 226 HOH HT 84 4.17000000e-01 1.008 0 + 1536 WATR 226 HOH HT 84 4.17000000e-01 1.008 0 + 1537 WATR 227 HOH OT 85 -8.34000000e-01 15.9994 0 + 1538 WATR 227 HOH HT 84 4.17000000e-01 1.008 0 + 1539 WATR 227 HOH HT 84 4.17000000e-01 1.008 0 + 1540 WATR 228 HOH OT 85 -8.34000000e-01 15.9994 0 + 1541 WATR 228 HOH HT 84 4.17000000e-01 1.008 0 + 1542 WATR 228 HOH HT 84 4.17000000e-01 1.008 0 + 1543 WATR 229 HOH OT 85 -8.34000000e-01 15.9994 0 + 1544 WATR 229 HOH HT 84 4.17000000e-01 1.008 0 + 1545 WATR 229 HOH HT 84 4.17000000e-01 1.008 0 + 1546 WATR 230 HOH OT 85 -8.34000000e-01 15.9994 0 + 1547 WATR 230 HOH HT 84 4.17000000e-01 1.008 0 + 1548 WATR 230 HOH HT 84 4.17000000e-01 1.008 0 + 1549 WATR 231 HOH OT 85 -8.34000000e-01 15.9994 0 + 1550 WATR 231 HOH HT 84 4.17000000e-01 1.008 0 + 1551 WATR 231 HOH HT 84 4.17000000e-01 1.008 0 + 1552 WATR 232 HOH OT 85 -8.34000000e-01 15.9994 0 + 1553 WATR 232 HOH HT 84 4.17000000e-01 1.008 0 + 1554 WATR 232 HOH HT 84 4.17000000e-01 1.008 0 + 1555 WATR 233 HOH OT 85 -8.34000000e-01 15.9994 0 + 1556 WATR 233 HOH HT 84 4.17000000e-01 1.008 0 + 1557 WATR 233 HOH HT 84 4.17000000e-01 1.008 0 + 1558 WATR 234 HOH OT 85 -8.34000000e-01 15.9994 0 + 1559 WATR 234 HOH HT 84 4.17000000e-01 1.008 0 + 1560 WATR 234 HOH HT 84 4.17000000e-01 1.008 0 + 1561 WATR 235 HOH OT 85 -8.34000000e-01 15.9994 0 + 1562 WATR 235 HOH HT 84 4.17000000e-01 1.008 0 + 1563 WATR 235 HOH HT 84 4.17000000e-01 1.008 0 + 1564 WATR 236 HOH OT 85 -8.34000000e-01 15.9994 0 + 1565 WATR 236 HOH HT 84 4.17000000e-01 1.008 0 + 1566 WATR 236 HOH HT 84 4.17000000e-01 1.008 0 + 1567 WATR 237 HOH OT 85 -8.34000000e-01 15.9994 0 + 1568 WATR 237 HOH HT 84 4.17000000e-01 1.008 0 + 1569 WATR 237 HOH HT 84 4.17000000e-01 1.008 0 + 1570 WATR 238 HOH OT 85 -8.34000000e-01 15.9994 0 + 1571 WATR 238 HOH HT 84 4.17000000e-01 1.008 0 + 1572 WATR 238 HOH HT 84 4.17000000e-01 1.008 0 + 1573 WATR 239 HOH OT 85 -8.34000000e-01 15.9994 0 + 1574 WATR 239 HOH HT 84 4.17000000e-01 1.008 0 + 1575 WATR 239 HOH HT 84 4.17000000e-01 1.008 0 + 1576 WATR 240 HOH OT 85 -8.34000000e-01 15.9994 0 + 1577 WATR 240 HOH HT 84 4.17000000e-01 1.008 0 + 1578 WATR 240 HOH HT 84 4.17000000e-01 1.008 0 + 1579 WATR 241 HOH OT 85 -8.34000000e-01 15.9994 0 + 1580 WATR 241 HOH HT 84 4.17000000e-01 1.008 0 + 1581 WATR 241 HOH HT 84 4.17000000e-01 1.008 0 + 1582 WATR 242 HOH OT 85 -8.34000000e-01 15.9994 0 + 1583 WATR 242 HOH HT 84 4.17000000e-01 1.008 0 + 1584 WATR 242 HOH HT 84 4.17000000e-01 1.008 0 + 1585 WATR 243 HOH OT 85 -8.34000000e-01 15.9994 0 + 1586 WATR 243 HOH HT 84 4.17000000e-01 1.008 0 + 1587 WATR 243 HOH HT 84 4.17000000e-01 1.008 0 + 1588 WATR 244 HOH OT 85 -8.34000000e-01 15.9994 0 + 1589 WATR 244 HOH HT 84 4.17000000e-01 1.008 0 + 1590 WATR 244 HOH HT 84 4.17000000e-01 1.008 0 + 1591 WATR 245 HOH OT 85 -8.34000000e-01 15.9994 0 + 1592 WATR 245 HOH HT 84 4.17000000e-01 1.008 0 + 1593 WATR 245 HOH HT 84 4.17000000e-01 1.008 0 + 1594 WATR 246 HOH OT 85 -8.34000000e-01 15.9994 0 + 1595 WATR 246 HOH HT 84 4.17000000e-01 1.008 0 + 1596 WATR 246 HOH HT 84 4.17000000e-01 1.008 0 + 1597 WATR 247 HOH OT 85 -8.34000000e-01 15.9994 0 + 1598 WATR 247 HOH HT 84 4.17000000e-01 1.008 0 + 1599 WATR 247 HOH HT 84 4.17000000e-01 1.008 0 + 1600 WATR 248 HOH OT 85 -8.34000000e-01 15.9994 0 + 1601 WATR 248 HOH HT 84 4.17000000e-01 1.008 0 + 1602 WATR 248 HOH HT 84 4.17000000e-01 1.008 0 + 1603 WATR 249 HOH OT 85 -8.34000000e-01 15.9994 0 + 1604 WATR 249 HOH HT 84 4.17000000e-01 1.008 0 + 1605 WATR 249 HOH HT 84 4.17000000e-01 1.008 0 + 1606 WATR 250 HOH OT 85 -8.34000000e-01 15.9994 0 + 1607 WATR 250 HOH HT 84 4.17000000e-01 1.008 0 + 1608 WATR 250 HOH HT 84 4.17000000e-01 1.008 0 + 1609 WATR 251 HOH OT 85 -8.34000000e-01 15.9994 0 + 1610 WATR 251 HOH HT 84 4.17000000e-01 1.008 0 + 1611 WATR 251 HOH HT 84 4.17000000e-01 1.008 0 + 1612 WATR 252 HOH OT 85 -8.34000000e-01 15.9994 0 + 1613 WATR 252 HOH HT 84 4.17000000e-01 1.008 0 + 1614 WATR 252 HOH HT 84 4.17000000e-01 1.008 0 + 1615 WATR 253 HOH OT 85 -8.34000000e-01 15.9994 0 + 1616 WATR 253 HOH HT 84 4.17000000e-01 1.008 0 + 1617 WATR 253 HOH HT 84 4.17000000e-01 1.008 0 + 1618 WATR 254 HOH OT 85 -8.34000000e-01 15.9994 0 + 1619 WATR 254 HOH HT 84 4.17000000e-01 1.008 0 + 1620 WATR 254 HOH HT 84 4.17000000e-01 1.008 0 + 1621 WATR 255 HOH OT 85 -8.34000000e-01 15.9994 0 + 1622 WATR 255 HOH HT 84 4.17000000e-01 1.008 0 + 1623 WATR 255 HOH HT 84 4.17000000e-01 1.008 0 + 1624 WATR 256 HOH OT 85 -8.34000000e-01 15.9994 0 + 1625 WATR 256 HOH HT 84 4.17000000e-01 1.008 0 + 1626 WATR 256 HOH HT 84 4.17000000e-01 1.008 0 + 1627 WATR 257 HOH OT 85 -8.34000000e-01 15.9994 0 + 1628 WATR 257 HOH HT 84 4.17000000e-01 1.008 0 + 1629 WATR 257 HOH HT 84 4.17000000e-01 1.008 0 + 1630 WATR 258 HOH OT 85 -8.34000000e-01 15.9994 0 + 1631 WATR 258 HOH HT 84 4.17000000e-01 1.008 0 + 1632 WATR 258 HOH HT 84 4.17000000e-01 1.008 0 + 1633 WATR 259 HOH OT 85 -8.34000000e-01 15.9994 0 + 1634 WATR 259 HOH HT 84 4.17000000e-01 1.008 0 + 1635 WATR 259 HOH HT 84 4.17000000e-01 1.008 0 + 1636 WATR 260 HOH OT 85 -8.34000000e-01 15.9994 0 + 1637 WATR 260 HOH HT 84 4.17000000e-01 1.008 0 + 1638 WATR 260 HOH HT 84 4.17000000e-01 1.008 0 + 1639 WATR 261 HOH OT 85 -8.34000000e-01 15.9994 0 + 1640 WATR 261 HOH HT 84 4.17000000e-01 1.008 0 + 1641 WATR 261 HOH HT 84 4.17000000e-01 1.008 0 + 1642 WATR 262 HOH OT 85 -8.34000000e-01 15.9994 0 + 1643 WATR 262 HOH HT 84 4.17000000e-01 1.008 0 + 1644 WATR 262 HOH HT 84 4.17000000e-01 1.008 0 + 1645 WATR 263 HOH OT 85 -8.34000000e-01 15.9994 0 + 1646 WATR 263 HOH HT 84 4.17000000e-01 1.008 0 + 1647 WATR 263 HOH HT 84 4.17000000e-01 1.008 0 + 1648 WATR 264 HOH OT 85 -8.34000000e-01 15.9994 0 + 1649 WATR 264 HOH HT 84 4.17000000e-01 1.008 0 + 1650 WATR 264 HOH HT 84 4.17000000e-01 1.008 0 + 1651 WATR 265 HOH OT 85 -8.34000000e-01 15.9994 0 + 1652 WATR 265 HOH HT 84 4.17000000e-01 1.008 0 + 1653 WATR 265 HOH HT 84 4.17000000e-01 1.008 0 + 1654 WATR 266 HOH OT 85 -8.34000000e-01 15.9994 0 + 1655 WATR 266 HOH HT 84 4.17000000e-01 1.008 0 + 1656 WATR 266 HOH HT 84 4.17000000e-01 1.008 0 + 1657 WATR 267 HOH OT 85 -8.34000000e-01 15.9994 0 + 1658 WATR 267 HOH HT 84 4.17000000e-01 1.008 0 + 1659 WATR 267 HOH HT 84 4.17000000e-01 1.008 0 + 1660 WATR 268 HOH OT 85 -8.34000000e-01 15.9994 0 + 1661 WATR 268 HOH HT 84 4.17000000e-01 1.008 0 + 1662 WATR 268 HOH HT 84 4.17000000e-01 1.008 0 + 1663 WATR 269 HOH OT 85 -8.34000000e-01 15.9994 0 + 1664 WATR 269 HOH HT 84 4.17000000e-01 1.008 0 + 1665 WATR 269 HOH HT 84 4.17000000e-01 1.008 0 + 1666 WATR 270 HOH OT 85 -8.34000000e-01 15.9994 0 + 1667 WATR 270 HOH HT 84 4.17000000e-01 1.008 0 + 1668 WATR 270 HOH HT 84 4.17000000e-01 1.008 0 + 1669 WATR 271 HOH OT 85 -8.34000000e-01 15.9994 0 + 1670 WATR 271 HOH HT 84 4.17000000e-01 1.008 0 + 1671 WATR 271 HOH HT 84 4.17000000e-01 1.008 0 + 1672 WATR 272 HOH OT 85 -8.34000000e-01 15.9994 0 + 1673 WATR 272 HOH HT 84 4.17000000e-01 1.008 0 + 1674 WATR 272 HOH HT 84 4.17000000e-01 1.008 0 + 1675 WATR 273 HOH OT 85 -8.34000000e-01 15.9994 0 + 1676 WATR 273 HOH HT 84 4.17000000e-01 1.008 0 + 1677 WATR 273 HOH HT 84 4.17000000e-01 1.008 0 + 1678 WATR 274 HOH OT 85 -8.34000000e-01 15.9994 0 + 1679 WATR 274 HOH HT 84 4.17000000e-01 1.008 0 + 1680 WATR 274 HOH HT 84 4.17000000e-01 1.008 0 + 1681 WATR 275 HOH OT 85 -8.34000000e-01 15.9994 0 + 1682 WATR 275 HOH HT 84 4.17000000e-01 1.008 0 + 1683 WATR 275 HOH HT 84 4.17000000e-01 1.008 0 + 1684 WATR 276 HOH OT 85 -8.34000000e-01 15.9994 0 + 1685 WATR 276 HOH HT 84 4.17000000e-01 1.008 0 + 1686 WATR 276 HOH HT 84 4.17000000e-01 1.008 0 + 1687 WATR 277 HOH OT 85 -8.34000000e-01 15.9994 0 + 1688 WATR 277 HOH HT 84 4.17000000e-01 1.008 0 + 1689 WATR 277 HOH HT 84 4.17000000e-01 1.008 0 + 1690 WATR 278 HOH OT 85 -8.34000000e-01 15.9994 0 + 1691 WATR 278 HOH HT 84 4.17000000e-01 1.008 0 + 1692 WATR 278 HOH HT 84 4.17000000e-01 1.008 0 + 1693 WATR 279 HOH OT 85 -8.34000000e-01 15.9994 0 + 1694 WATR 279 HOH HT 84 4.17000000e-01 1.008 0 + 1695 WATR 279 HOH HT 84 4.17000000e-01 1.008 0 + 1696 WATR 280 HOH OT 85 -8.34000000e-01 15.9994 0 + 1697 WATR 280 HOH HT 84 4.17000000e-01 1.008 0 + 1698 WATR 280 HOH HT 84 4.17000000e-01 1.008 0 + 1699 WATR 281 HOH OT 85 -8.34000000e-01 15.9994 0 + 1700 WATR 281 HOH HT 84 4.17000000e-01 1.008 0 + 1701 WATR 281 HOH HT 84 4.17000000e-01 1.008 0 + 1702 WATR 282 HOH OT 85 -8.34000000e-01 15.9994 0 + 1703 WATR 282 HOH HT 84 4.17000000e-01 1.008 0 + 1704 WATR 282 HOH HT 84 4.17000000e-01 1.008 0 + 1705 WATR 283 HOH OT 85 -8.34000000e-01 15.9994 0 + 1706 WATR 283 HOH HT 84 4.17000000e-01 1.008 0 + 1707 WATR 283 HOH HT 84 4.17000000e-01 1.008 0 + 1708 WATR 284 HOH OT 85 -8.34000000e-01 15.9994 0 + 1709 WATR 284 HOH HT 84 4.17000000e-01 1.008 0 + 1710 WATR 284 HOH HT 84 4.17000000e-01 1.008 0 + 1711 WATR 285 HOH OT 85 -8.34000000e-01 15.9994 0 + 1712 WATR 285 HOH HT 84 4.17000000e-01 1.008 0 + 1713 WATR 285 HOH HT 84 4.17000000e-01 1.008 0 + 1714 WATR 286 HOH OT 85 -8.34000000e-01 15.9994 0 + 1715 WATR 286 HOH HT 84 4.17000000e-01 1.008 0 + 1716 WATR 286 HOH HT 84 4.17000000e-01 1.008 0 + 1717 WATR 287 HOH OT 85 -8.34000000e-01 15.9994 0 + 1718 WATR 287 HOH HT 84 4.17000000e-01 1.008 0 + 1719 WATR 287 HOH HT 84 4.17000000e-01 1.008 0 + 1720 WATR 288 HOH OT 85 -8.34000000e-01 15.9994 0 + 1721 WATR 288 HOH HT 84 4.17000000e-01 1.008 0 + 1722 WATR 288 HOH HT 84 4.17000000e-01 1.008 0 + 1723 WATR 289 HOH OT 85 -8.34000000e-01 15.9994 0 + 1724 WATR 289 HOH HT 84 4.17000000e-01 1.008 0 + 1725 WATR 289 HOH HT 84 4.17000000e-01 1.008 0 + 1726 WATR 290 HOH OT 85 -8.34000000e-01 15.9994 0 + 1727 WATR 290 HOH HT 84 4.17000000e-01 1.008 0 + 1728 WATR 290 HOH HT 84 4.17000000e-01 1.008 0 + 1729 WATR 291 HOH OT 85 -8.34000000e-01 15.9994 0 + 1730 WATR 291 HOH HT 84 4.17000000e-01 1.008 0 + 1731 WATR 291 HOH HT 84 4.17000000e-01 1.008 0 + 1732 WATR 292 HOH OT 85 -8.34000000e-01 15.9994 0 + 1733 WATR 292 HOH HT 84 4.17000000e-01 1.008 0 + 1734 WATR 292 HOH HT 84 4.17000000e-01 1.008 0 + 1735 WATR 293 HOH OT 85 -8.34000000e-01 15.9994 0 + 1736 WATR 293 HOH HT 84 4.17000000e-01 1.008 0 + 1737 WATR 293 HOH HT 84 4.17000000e-01 1.008 0 + 1738 WATR 294 HOH OT 85 -8.34000000e-01 15.9994 0 + 1739 WATR 294 HOH HT 84 4.17000000e-01 1.008 0 + 1740 WATR 294 HOH HT 84 4.17000000e-01 1.008 0 + 1741 WATR 295 HOH OT 85 -8.34000000e-01 15.9994 0 + 1742 WATR 295 HOH HT 84 4.17000000e-01 1.008 0 + 1743 WATR 295 HOH HT 84 4.17000000e-01 1.008 0 + 1744 WATR 296 HOH OT 85 -8.34000000e-01 15.9994 0 + 1745 WATR 296 HOH HT 84 4.17000000e-01 1.008 0 + 1746 WATR 296 HOH HT 84 4.17000000e-01 1.008 0 + 1747 WATR 297 HOH OT 85 -8.34000000e-01 15.9994 0 + 1748 WATR 297 HOH HT 84 4.17000000e-01 1.008 0 + 1749 WATR 297 HOH HT 84 4.17000000e-01 1.008 0 + 1750 WATR 298 HOH OT 85 -8.34000000e-01 15.9994 0 + 1751 WATR 298 HOH HT 84 4.17000000e-01 1.008 0 + 1752 WATR 298 HOH HT 84 4.17000000e-01 1.008 0 + 1753 WATR 299 HOH OT 85 -8.34000000e-01 15.9994 0 + 1754 WATR 299 HOH HT 84 4.17000000e-01 1.008 0 + 1755 WATR 299 HOH HT 84 4.17000000e-01 1.008 0 + 1756 WATR 300 HOH OT 85 -8.34000000e-01 15.9994 0 + 1757 WATR 300 HOH HT 84 4.17000000e-01 1.008 0 + 1758 WATR 300 HOH HT 84 4.17000000e-01 1.008 0 + 1759 WATR 301 HOH OT 85 -8.34000000e-01 15.9994 0 + 1760 WATR 301 HOH HT 84 4.17000000e-01 1.008 0 + 1761 WATR 301 HOH HT 84 4.17000000e-01 1.008 0 + 1762 WATR 302 HOH OT 85 -8.34000000e-01 15.9994 0 + 1763 WATR 302 HOH HT 84 4.17000000e-01 1.008 0 + 1764 WATR 302 HOH HT 84 4.17000000e-01 1.008 0 + 1765 WATR 303 HOH OT 85 -8.34000000e-01 15.9994 0 + 1766 WATR 303 HOH HT 84 4.17000000e-01 1.008 0 + 1767 WATR 303 HOH HT 84 4.17000000e-01 1.008 0 + 1768 WATR 304 HOH OT 85 -8.34000000e-01 15.9994 0 + 1769 WATR 304 HOH HT 84 4.17000000e-01 1.008 0 + 1770 WATR 304 HOH HT 84 4.17000000e-01 1.008 0 + 1771 WATR 305 HOH OT 85 -8.34000000e-01 15.9994 0 + 1772 WATR 305 HOH HT 84 4.17000000e-01 1.008 0 + 1773 WATR 305 HOH HT 84 4.17000000e-01 1.008 0 + 1774 WATR 306 HOH OT 85 -8.34000000e-01 15.9994 0 + 1775 WATR 306 HOH HT 84 4.17000000e-01 1.008 0 + 1776 WATR 306 HOH HT 84 4.17000000e-01 1.008 0 + 1777 WATR 307 HOH OT 85 -8.34000000e-01 15.9994 0 + 1778 WATR 307 HOH HT 84 4.17000000e-01 1.008 0 + 1779 WATR 307 HOH HT 84 4.17000000e-01 1.008 0 + 1780 WATR 308 HOH OT 85 -8.34000000e-01 15.9994 0 + 1781 WATR 308 HOH HT 84 4.17000000e-01 1.008 0 + 1782 WATR 308 HOH HT 84 4.17000000e-01 1.008 0 + 1783 WATR 309 HOH OT 85 -8.34000000e-01 15.9994 0 + 1784 WATR 309 HOH HT 84 4.17000000e-01 1.008 0 + 1785 WATR 309 HOH HT 84 4.17000000e-01 1.008 0 + 1786 WATR 310 HOH OT 85 -8.34000000e-01 15.9994 0 + 1787 WATR 310 HOH HT 84 4.17000000e-01 1.008 0 + 1788 WATR 310 HOH HT 84 4.17000000e-01 1.008 0 + 1789 WATR 311 HOH OT 85 -8.34000000e-01 15.9994 0 + 1790 WATR 311 HOH HT 84 4.17000000e-01 1.008 0 + 1791 WATR 311 HOH HT 84 4.17000000e-01 1.008 0 + 1792 WATR 312 HOH OT 85 -8.34000000e-01 15.9994 0 + 1793 WATR 312 HOH HT 84 4.17000000e-01 1.008 0 + 1794 WATR 312 HOH HT 84 4.17000000e-01 1.008 0 + 1795 WATR 313 HOH OT 85 -8.34000000e-01 15.9994 0 + 1796 WATR 313 HOH HT 84 4.17000000e-01 1.008 0 + 1797 WATR 313 HOH HT 84 4.17000000e-01 1.008 0 + 1798 WATR 314 HOH OT 85 -8.34000000e-01 15.9994 0 + 1799 WATR 314 HOH HT 84 4.17000000e-01 1.008 0 + 1800 WATR 314 HOH HT 84 4.17000000e-01 1.008 0 + 1801 WATR 315 HOH OT 85 -8.34000000e-01 15.9994 0 + 1802 WATR 315 HOH HT 84 4.17000000e-01 1.008 0 + 1803 WATR 315 HOH HT 84 4.17000000e-01 1.008 0 + 1804 SALT 4 ION SOD 87 1.00000000e+00 22.9897 0 + 1805 WATR 316 HOH OT 85 -8.34000000e-01 15.9994 0 + 1806 WATR 316 HOH HT 84 4.17000000e-01 1.008 0 + 1807 WATR 316 HOH HT 84 4.17000000e-01 1.008 0 + 1808 WATR 317 HOH OT 85 -8.34000000e-01 15.9994 0 + 1809 WATR 317 HOH HT 84 4.17000000e-01 1.008 0 + 1810 WATR 317 HOH HT 84 4.17000000e-01 1.008 0 + 1811 WATR 318 HOH OT 85 -8.34000000e-01 15.9994 0 + 1812 WATR 318 HOH HT 84 4.17000000e-01 1.008 0 + 1813 WATR 318 HOH HT 84 4.17000000e-01 1.008 0 + 1814 WATR 319 HOH OT 85 -8.34000000e-01 15.9994 0 + 1815 WATR 319 HOH HT 84 4.17000000e-01 1.008 0 + 1816 WATR 319 HOH HT 84 4.17000000e-01 1.008 0 + 1817 WATR 320 HOH OT 85 -8.34000000e-01 15.9994 0 + 1818 WATR 320 HOH HT 84 4.17000000e-01 1.008 0 + 1819 WATR 320 HOH HT 84 4.17000000e-01 1.008 0 + 1820 WATR 321 HOH OT 85 -8.34000000e-01 15.9994 0 + 1821 WATR 321 HOH HT 84 4.17000000e-01 1.008 0 + 1822 WATR 321 HOH HT 84 4.17000000e-01 1.008 0 + 1823 WATR 322 HOH OT 85 -8.34000000e-01 15.9994 0 + 1824 WATR 322 HOH HT 84 4.17000000e-01 1.008 0 + 1825 WATR 322 HOH HT 84 4.17000000e-01 1.008 0 + 1826 WATR 323 HOH OT 85 -8.34000000e-01 15.9994 0 + 1827 WATR 323 HOH HT 84 4.17000000e-01 1.008 0 + 1828 WATR 323 HOH HT 84 4.17000000e-01 1.008 0 + 1829 WATR 324 HOH OT 85 -8.34000000e-01 15.9994 0 + 1830 WATR 324 HOH HT 84 4.17000000e-01 1.008 0 + 1831 WATR 324 HOH HT 84 4.17000000e-01 1.008 0 + 1832 WATR 325 HOH OT 85 -8.34000000e-01 15.9994 0 + 1833 WATR 325 HOH HT 84 4.17000000e-01 1.008 0 + 1834 WATR 325 HOH HT 84 4.17000000e-01 1.008 0 + 1835 WATR 326 HOH OT 85 -8.34000000e-01 15.9994 0 + 1836 WATR 326 HOH HT 84 4.17000000e-01 1.008 0 + 1837 WATR 326 HOH HT 84 4.17000000e-01 1.008 0 + 1838 WATR 327 HOH OT 85 -8.34000000e-01 15.9994 0 + 1839 WATR 327 HOH HT 84 4.17000000e-01 1.008 0 + 1840 WATR 327 HOH HT 84 4.17000000e-01 1.008 0 + 1841 WATR 328 HOH OT 85 -8.34000000e-01 15.9994 0 + 1842 WATR 328 HOH HT 84 4.17000000e-01 1.008 0 + 1843 WATR 328 HOH HT 84 4.17000000e-01 1.008 0 + 1844 WATR 329 HOH OT 85 -8.34000000e-01 15.9994 0 + 1845 WATR 329 HOH HT 84 4.17000000e-01 1.008 0 + 1846 WATR 329 HOH HT 84 4.17000000e-01 1.008 0 + 1847 WATR 330 HOH OT 85 -8.34000000e-01 15.9994 0 + 1848 WATR 330 HOH HT 84 4.17000000e-01 1.008 0 + 1849 WATR 330 HOH HT 84 4.17000000e-01 1.008 0 + 1850 WATR 331 HOH OT 85 -8.34000000e-01 15.9994 0 + 1851 WATR 331 HOH HT 84 4.17000000e-01 1.008 0 + 1852 WATR 331 HOH HT 84 4.17000000e-01 1.008 0 + 1853 WATR 332 HOH OT 85 -8.34000000e-01 15.9994 0 + 1854 WATR 332 HOH HT 84 4.17000000e-01 1.008 0 + 1855 WATR 332 HOH HT 84 4.17000000e-01 1.008 0 + 1856 WATR 333 HOH OT 85 -8.34000000e-01 15.9994 0 + 1857 WATR 333 HOH HT 84 4.17000000e-01 1.008 0 + 1858 WATR 333 HOH HT 84 4.17000000e-01 1.008 0 + 1859 WATR 334 HOH OT 85 -8.34000000e-01 15.9994 0 + 1860 WATR 334 HOH HT 84 4.17000000e-01 1.008 0 + 1861 WATR 334 HOH HT 84 4.17000000e-01 1.008 0 + 1862 WATR 335 HOH OT 85 -8.34000000e-01 15.9994 0 + 1863 WATR 335 HOH HT 84 4.17000000e-01 1.008 0 + 1864 WATR 335 HOH HT 84 4.17000000e-01 1.008 0 + 1865 WATR 336 HOH OT 85 -8.34000000e-01 15.9994 0 + 1866 WATR 336 HOH HT 84 4.17000000e-01 1.008 0 + 1867 WATR 336 HOH HT 84 4.17000000e-01 1.008 0 + 1868 WATR 337 HOH OT 85 -8.34000000e-01 15.9994 0 + 1869 WATR 337 HOH HT 84 4.17000000e-01 1.008 0 + 1870 WATR 337 HOH HT 84 4.17000000e-01 1.008 0 + 1871 WATR 338 HOH OT 85 -8.34000000e-01 15.9994 0 + 1872 WATR 338 HOH HT 84 4.17000000e-01 1.008 0 + 1873 WATR 338 HOH HT 84 4.17000000e-01 1.008 0 + 1874 WATR 339 HOH OT 85 -8.34000000e-01 15.9994 0 + 1875 WATR 339 HOH HT 84 4.17000000e-01 1.008 0 + 1876 WATR 339 HOH HT 84 4.17000000e-01 1.008 0 + 1877 WATR 340 HOH OT 85 -8.34000000e-01 15.9994 0 + 1878 WATR 340 HOH HT 84 4.17000000e-01 1.008 0 + 1879 WATR 340 HOH HT 84 4.17000000e-01 1.008 0 + 1880 WATR 341 HOH OT 85 -8.34000000e-01 15.9994 0 + 1881 WATR 341 HOH HT 84 4.17000000e-01 1.008 0 + 1882 WATR 341 HOH HT 84 4.17000000e-01 1.008 0 + 1883 WATR 342 HOH OT 85 -8.34000000e-01 15.9994 0 + 1884 WATR 342 HOH HT 84 4.17000000e-01 1.008 0 + 1885 WATR 342 HOH HT 84 4.17000000e-01 1.008 0 + 1886 WATR 343 HOH OT 85 -8.34000000e-01 15.9994 0 + 1887 WATR 343 HOH HT 84 4.17000000e-01 1.008 0 + 1888 WATR 343 HOH HT 84 4.17000000e-01 1.008 0 + 1889 WATR 344 HOH OT 85 -8.34000000e-01 15.9994 0 + 1890 WATR 344 HOH HT 84 4.17000000e-01 1.008 0 + 1891 WATR 344 HOH HT 84 4.17000000e-01 1.008 0 + 1892 WATR 345 HOH OT 85 -8.34000000e-01 15.9994 0 + 1893 WATR 345 HOH HT 84 4.17000000e-01 1.008 0 + 1894 WATR 345 HOH HT 84 4.17000000e-01 1.008 0 + 1895 WATR 346 HOH OT 85 -8.34000000e-01 15.9994 0 + 1896 WATR 346 HOH HT 84 4.17000000e-01 1.008 0 + 1897 WATR 346 HOH HT 84 4.17000000e-01 1.008 0 + 1898 WATR 347 HOH OT 85 -8.34000000e-01 15.9994 0 + 1899 WATR 347 HOH HT 84 4.17000000e-01 1.008 0 + 1900 WATR 347 HOH HT 84 4.17000000e-01 1.008 0 + 1901 WATR 348 HOH OT 85 -8.34000000e-01 15.9994 0 + 1902 WATR 348 HOH HT 84 4.17000000e-01 1.008 0 + 1903 WATR 348 HOH HT 84 4.17000000e-01 1.008 0 + 1904 WATR 349 HOH OT 85 -8.34000000e-01 15.9994 0 + 1905 WATR 349 HOH HT 84 4.17000000e-01 1.008 0 + 1906 WATR 349 HOH HT 84 4.17000000e-01 1.008 0 + 1907 WATR 350 HOH OT 85 -8.34000000e-01 15.9994 0 + 1908 WATR 350 HOH HT 84 4.17000000e-01 1.008 0 + 1909 WATR 350 HOH HT 84 4.17000000e-01 1.008 0 + 1910 WATR 351 HOH OT 85 -8.34000000e-01 15.9994 0 + 1911 WATR 351 HOH HT 84 4.17000000e-01 1.008 0 + 1912 WATR 351 HOH HT 84 4.17000000e-01 1.008 0 + 1913 WATR 352 HOH OT 85 -8.34000000e-01 15.9994 0 + 1914 WATR 352 HOH HT 84 4.17000000e-01 1.008 0 + 1915 WATR 352 HOH HT 84 4.17000000e-01 1.008 0 + 1916 WATR 353 HOH OT 85 -8.34000000e-01 15.9994 0 + 1917 WATR 353 HOH HT 84 4.17000000e-01 1.008 0 + 1918 WATR 353 HOH HT 84 4.17000000e-01 1.008 0 + 1919 WATR 354 HOH OT 85 -8.34000000e-01 15.9994 0 + 1920 WATR 354 HOH HT 84 4.17000000e-01 1.008 0 + 1921 WATR 354 HOH HT 84 4.17000000e-01 1.008 0 + 1922 WATR 355 HOH OT 85 -8.34000000e-01 15.9994 0 + 1923 WATR 355 HOH HT 84 4.17000000e-01 1.008 0 + 1924 WATR 355 HOH HT 84 4.17000000e-01 1.008 0 + 1925 WATR 356 HOH OT 85 -8.34000000e-01 15.9994 0 + 1926 WATR 356 HOH HT 84 4.17000000e-01 1.008 0 + 1927 WATR 356 HOH HT 84 4.17000000e-01 1.008 0 + 1928 WATR 357 HOH OT 85 -8.34000000e-01 15.9994 0 + 1929 WATR 357 HOH HT 84 4.17000000e-01 1.008 0 + 1930 WATR 357 HOH HT 84 4.17000000e-01 1.008 0 + 1931 WATR 358 HOH OT 85 -8.34000000e-01 15.9994 0 + 1932 WATR 358 HOH HT 84 4.17000000e-01 1.008 0 + 1933 WATR 358 HOH HT 84 4.17000000e-01 1.008 0 + 1934 WATR 359 HOH OT 85 -8.34000000e-01 15.9994 0 + 1935 WATR 359 HOH HT 84 4.17000000e-01 1.008 0 + 1936 WATR 359 HOH HT 84 4.17000000e-01 1.008 0 + 1937 WATR 360 HOH OT 85 -8.34000000e-01 15.9994 0 + 1938 WATR 360 HOH HT 84 4.17000000e-01 1.008 0 + 1939 WATR 360 HOH HT 84 4.17000000e-01 1.008 0 + 1940 WATR 361 HOH OT 85 -8.34000000e-01 15.9994 0 + 1941 WATR 361 HOH HT 84 4.17000000e-01 1.008 0 + 1942 WATR 361 HOH HT 84 4.17000000e-01 1.008 0 + 1943 WATR 362 HOH OT 85 -8.34000000e-01 15.9994 0 + 1944 WATR 362 HOH HT 84 4.17000000e-01 1.008 0 + 1945 WATR 362 HOH HT 84 4.17000000e-01 1.008 0 + 1946 WATR 363 HOH OT 85 -8.34000000e-01 15.9994 0 + 1947 WATR 363 HOH HT 84 4.17000000e-01 1.008 0 + 1948 WATR 363 HOH HT 84 4.17000000e-01 1.008 0 + 1949 WATR 364 HOH OT 85 -8.34000000e-01 15.9994 0 + 1950 WATR 364 HOH HT 84 4.17000000e-01 1.008 0 + 1951 WATR 364 HOH HT 84 4.17000000e-01 1.008 0 + 1952 WATR 365 HOH OT 85 -8.34000000e-01 15.9994 0 + 1953 WATR 365 HOH HT 84 4.17000000e-01 1.008 0 + 1954 WATR 365 HOH HT 84 4.17000000e-01 1.008 0 + 1955 WATR 366 HOH OT 85 -8.34000000e-01 15.9994 0 + 1956 WATR 366 HOH HT 84 4.17000000e-01 1.008 0 + 1957 WATR 366 HOH HT 84 4.17000000e-01 1.008 0 + 1958 WATR 367 HOH OT 85 -8.34000000e-01 15.9994 0 + 1959 WATR 367 HOH HT 84 4.17000000e-01 1.008 0 + 1960 WATR 367 HOH HT 84 4.17000000e-01 1.008 0 + 1961 WATR 368 HOH OT 85 -8.34000000e-01 15.9994 0 + 1962 WATR 368 HOH HT 84 4.17000000e-01 1.008 0 + 1963 WATR 368 HOH HT 84 4.17000000e-01 1.008 0 + 1964 WATR 369 HOH OT 85 -8.34000000e-01 15.9994 0 + 1965 WATR 369 HOH HT 84 4.17000000e-01 1.008 0 + 1966 WATR 369 HOH HT 84 4.17000000e-01 1.008 0 + 1967 WATR 370 HOH OT 85 -8.34000000e-01 15.9994 0 + 1968 WATR 370 HOH HT 84 4.17000000e-01 1.008 0 + 1969 WATR 370 HOH HT 84 4.17000000e-01 1.008 0 + 1970 WATR 371 HOH OT 85 -8.34000000e-01 15.9994 0 + 1971 WATR 371 HOH HT 84 4.17000000e-01 1.008 0 + 1972 WATR 371 HOH HT 84 4.17000000e-01 1.008 0 + 1973 WATR 372 HOH OT 85 -8.34000000e-01 15.9994 0 + 1974 WATR 372 HOH HT 84 4.17000000e-01 1.008 0 + 1975 WATR 372 HOH HT 84 4.17000000e-01 1.008 0 + 1976 WATR 373 HOH OT 85 -8.34000000e-01 15.9994 0 + 1977 WATR 373 HOH HT 84 4.17000000e-01 1.008 0 + 1978 WATR 373 HOH HT 84 4.17000000e-01 1.008 0 + 1979 WATR 374 HOH OT 85 -8.34000000e-01 15.9994 0 + 1980 WATR 374 HOH HT 84 4.17000000e-01 1.008 0 + 1981 WATR 374 HOH HT 84 4.17000000e-01 1.008 0 + 1982 WATR 375 HOH OT 85 -8.34000000e-01 15.9994 0 + 1983 WATR 375 HOH HT 84 4.17000000e-01 1.008 0 + 1984 WATR 375 HOH HT 84 4.17000000e-01 1.008 0 + 1985 WATR 376 HOH OT 85 -8.34000000e-01 15.9994 0 + 1986 WATR 376 HOH HT 84 4.17000000e-01 1.008 0 + 1987 WATR 376 HOH HT 84 4.17000000e-01 1.008 0 + 1988 WATR 377 HOH OT 85 -8.34000000e-01 15.9994 0 + 1989 WATR 377 HOH HT 84 4.17000000e-01 1.008 0 + 1990 WATR 377 HOH HT 84 4.17000000e-01 1.008 0 + 1991 WATR 378 HOH OT 85 -8.34000000e-01 15.9994 0 + 1992 WATR 378 HOH HT 84 4.17000000e-01 1.008 0 + 1993 WATR 378 HOH HT 84 4.17000000e-01 1.008 0 + 1994 WATR 379 HOH OT 85 -8.34000000e-01 15.9994 0 + 1995 WATR 379 HOH HT 84 4.17000000e-01 1.008 0 + 1996 WATR 379 HOH HT 84 4.17000000e-01 1.008 0 + 1997 WATR 380 HOH OT 85 -8.34000000e-01 15.9994 0 + 1998 WATR 380 HOH HT 84 4.17000000e-01 1.008 0 + 1999 WATR 380 HOH HT 84 4.17000000e-01 1.008 0 + 2000 WATR 381 HOH OT 85 -8.34000000e-01 15.9994 0 + 2001 WATR 381 HOH HT 84 4.17000000e-01 1.008 0 + 2002 WATR 381 HOH HT 84 4.17000000e-01 1.008 0 + 2003 WATR 382 HOH OT 85 -8.34000000e-01 15.9994 0 + 2004 WATR 382 HOH HT 84 4.17000000e-01 1.008 0 + 2005 WATR 382 HOH HT 84 4.17000000e-01 1.008 0 + 2006 WATR 383 HOH OT 85 -8.34000000e-01 15.9994 0 + 2007 WATR 383 HOH HT 84 4.17000000e-01 1.008 0 + 2008 WATR 383 HOH HT 84 4.17000000e-01 1.008 0 + 2009 WATR 384 HOH OT 85 -8.34000000e-01 15.9994 0 + 2010 WATR 384 HOH HT 84 4.17000000e-01 1.008 0 + 2011 WATR 384 HOH HT 84 4.17000000e-01 1.008 0 + 2012 WATR 385 HOH OT 85 -8.34000000e-01 15.9994 0 + 2013 WATR 385 HOH HT 84 4.17000000e-01 1.008 0 + 2014 WATR 385 HOH HT 84 4.17000000e-01 1.008 0 + 2015 WATR 386 HOH OT 85 -8.34000000e-01 15.9994 0 + 2016 WATR 386 HOH HT 84 4.17000000e-01 1.008 0 + 2017 WATR 386 HOH HT 84 4.17000000e-01 1.008 0 + 2018 WATR 387 HOH OT 85 -8.34000000e-01 15.9994 0 + 2019 WATR 387 HOH HT 84 4.17000000e-01 1.008 0 + 2020 WATR 387 HOH HT 84 4.17000000e-01 1.008 0 + 2021 WATR 388 HOH OT 85 -8.34000000e-01 15.9994 0 + 2022 WATR 388 HOH HT 84 4.17000000e-01 1.008 0 + 2023 WATR 388 HOH HT 84 4.17000000e-01 1.008 0 + 2024 WATR 389 HOH OT 85 -8.34000000e-01 15.9994 0 + 2025 WATR 389 HOH HT 84 4.17000000e-01 1.008 0 + 2026 WATR 389 HOH HT 84 4.17000000e-01 1.008 0 + 2027 WATR 390 HOH OT 85 -8.34000000e-01 15.9994 0 + 2028 WATR 390 HOH HT 84 4.17000000e-01 1.008 0 + 2029 WATR 390 HOH HT 84 4.17000000e-01 1.008 0 + 2030 WATR 391 HOH OT 85 -8.34000000e-01 15.9994 0 + 2031 WATR 391 HOH HT 84 4.17000000e-01 1.008 0 + 2032 WATR 391 HOH HT 84 4.17000000e-01 1.008 0 + 2033 WATR 392 HOH OT 85 -8.34000000e-01 15.9994 0 + 2034 WATR 392 HOH HT 84 4.17000000e-01 1.008 0 + 2035 WATR 392 HOH HT 84 4.17000000e-01 1.008 0 + 2036 WATR 393 HOH OT 85 -8.34000000e-01 15.9994 0 + 2037 WATR 393 HOH HT 84 4.17000000e-01 1.008 0 + 2038 WATR 393 HOH HT 84 4.17000000e-01 1.008 0 + 2039 WATR 394 HOH OT 85 -8.34000000e-01 15.9994 0 + 2040 WATR 394 HOH HT 84 4.17000000e-01 1.008 0 + 2041 WATR 394 HOH HT 84 4.17000000e-01 1.008 0 + 2042 WATR 395 HOH OT 85 -8.34000000e-01 15.9994 0 + 2043 WATR 395 HOH HT 84 4.17000000e-01 1.008 0 + 2044 WATR 395 HOH HT 84 4.17000000e-01 1.008 0 + 2045 WATR 396 HOH OT 85 -8.34000000e-01 15.9994 0 + 2046 WATR 396 HOH HT 84 4.17000000e-01 1.008 0 + 2047 WATR 396 HOH HT 84 4.17000000e-01 1.008 0 + 2048 WATR 397 HOH OT 85 -8.34000000e-01 15.9994 0 + 2049 WATR 397 HOH HT 84 4.17000000e-01 1.008 0 + 2050 WATR 397 HOH HT 84 4.17000000e-01 1.008 0 + 2051 WATR 398 HOH OT 85 -8.34000000e-01 15.9994 0 + 2052 WATR 398 HOH HT 84 4.17000000e-01 1.008 0 + 2053 WATR 398 HOH HT 84 4.17000000e-01 1.008 0 + 2054 WATR 399 HOH OT 85 -8.34000000e-01 15.9994 0 + 2055 WATR 399 HOH HT 84 4.17000000e-01 1.008 0 + 2056 WATR 399 HOH HT 84 4.17000000e-01 1.008 0 + 2057 WATR 400 HOH OT 85 -8.34000000e-01 15.9994 0 + 2058 WATR 400 HOH HT 84 4.17000000e-01 1.008 0 + 2059 WATR 400 HOH HT 84 4.17000000e-01 1.008 0 + 2060 WATR 401 HOH OT 85 -8.34000000e-01 15.9994 0 + 2061 WATR 401 HOH HT 84 4.17000000e-01 1.008 0 + 2062 WATR 401 HOH HT 84 4.17000000e-01 1.008 0 + 2063 WATR 402 HOH OT 85 -8.34000000e-01 15.9994 0 + 2064 WATR 402 HOH HT 84 4.17000000e-01 1.008 0 + 2065 WATR 402 HOH HT 84 4.17000000e-01 1.008 0 + 2066 WATR 403 HOH OT 85 -8.34000000e-01 15.9994 0 + 2067 WATR 403 HOH HT 84 4.17000000e-01 1.008 0 + 2068 WATR 403 HOH HT 84 4.17000000e-01 1.008 0 + 2069 WATR 404 HOH OT 85 -8.34000000e-01 15.9994 0 + 2070 WATR 404 HOH HT 84 4.17000000e-01 1.008 0 + 2071 WATR 404 HOH HT 84 4.17000000e-01 1.008 0 + 2072 WATR 405 HOH OT 85 -8.34000000e-01 15.9994 0 + 2073 WATR 405 HOH HT 84 4.17000000e-01 1.008 0 + 2074 WATR 405 HOH HT 84 4.17000000e-01 1.008 0 + 2075 WATR 406 HOH OT 85 -8.34000000e-01 15.9994 0 + 2076 WATR 406 HOH HT 84 4.17000000e-01 1.008 0 + 2077 WATR 406 HOH HT 84 4.17000000e-01 1.008 0 + 2078 WATR 407 HOH OT 85 -8.34000000e-01 15.9994 0 + 2079 WATR 407 HOH HT 84 4.17000000e-01 1.008 0 + 2080 WATR 407 HOH HT 84 4.17000000e-01 1.008 0 + 2081 WATR 408 HOH OT 85 -8.34000000e-01 15.9994 0 + 2082 WATR 408 HOH HT 84 4.17000000e-01 1.008 0 + 2083 WATR 408 HOH HT 84 4.17000000e-01 1.008 0 + 2084 WATR 409 HOH OT 85 -8.34000000e-01 15.9994 0 + 2085 WATR 409 HOH HT 84 4.17000000e-01 1.008 0 + 2086 WATR 409 HOH HT 84 4.17000000e-01 1.008 0 + 2087 WATR 410 HOH OT 85 -8.34000000e-01 15.9994 0 + 2088 WATR 410 HOH HT 84 4.17000000e-01 1.008 0 + 2089 WATR 410 HOH HT 84 4.17000000e-01 1.008 0 + 2090 WATR 411 HOH OT 85 -8.34000000e-01 15.9994 0 + 2091 WATR 411 HOH HT 84 4.17000000e-01 1.008 0 + 2092 WATR 411 HOH HT 84 4.17000000e-01 1.008 0 + 2093 WATR 412 HOH OT 85 -8.34000000e-01 15.9994 0 + 2094 WATR 412 HOH HT 84 4.17000000e-01 1.008 0 + 2095 WATR 412 HOH HT 84 4.17000000e-01 1.008 0 + 2096 WATR 413 HOH OT 85 -8.34000000e-01 15.9994 0 + 2097 WATR 413 HOH HT 84 4.17000000e-01 1.008 0 + 2098 WATR 413 HOH HT 84 4.17000000e-01 1.008 0 + 2099 WATR 414 HOH OT 85 -8.34000000e-01 15.9994 0 + 2100 WATR 414 HOH HT 84 4.17000000e-01 1.008 0 + 2101 WATR 414 HOH HT 84 4.17000000e-01 1.008 0 + 2102 WATR 415 HOH OT 85 -8.34000000e-01 15.9994 0 + 2103 WATR 415 HOH HT 84 4.17000000e-01 1.008 0 + 2104 WATR 415 HOH HT 84 4.17000000e-01 1.008 0 + 2105 WATR 416 HOH OT 85 -8.34000000e-01 15.9994 0 + 2106 WATR 416 HOH HT 84 4.17000000e-01 1.008 0 + 2107 WATR 416 HOH HT 84 4.17000000e-01 1.008 0 + 2108 WATR 417 HOH OT 85 -8.34000000e-01 15.9994 0 + 2109 WATR 417 HOH HT 84 4.17000000e-01 1.008 0 + 2110 WATR 417 HOH HT 84 4.17000000e-01 1.008 0 + 2111 WATR 418 HOH OT 85 -8.34000000e-01 15.9994 0 + 2112 WATR 418 HOH HT 84 4.17000000e-01 1.008 0 + 2113 WATR 418 HOH HT 84 4.17000000e-01 1.008 0 + 2114 WATR 419 HOH OT 85 -8.34000000e-01 15.9994 0 + 2115 WATR 419 HOH HT 84 4.17000000e-01 1.008 0 + 2116 WATR 419 HOH HT 84 4.17000000e-01 1.008 0 + 2117 WATR 420 HOH OT 85 -8.34000000e-01 15.9994 0 + 2118 WATR 420 HOH HT 84 4.17000000e-01 1.008 0 + 2119 WATR 420 HOH HT 84 4.17000000e-01 1.008 0 + 2120 WATR 421 HOH OT 85 -8.34000000e-01 15.9994 0 + 2121 WATR 421 HOH HT 84 4.17000000e-01 1.008 0 + 2122 WATR 421 HOH HT 84 4.17000000e-01 1.008 0 + 2123 WATR 422 HOH OT 85 -8.34000000e-01 15.9994 0 + 2124 WATR 422 HOH HT 84 4.17000000e-01 1.008 0 + 2125 WATR 422 HOH HT 84 4.17000000e-01 1.008 0 + 2126 WATR 423 HOH OT 85 -8.34000000e-01 15.9994 0 + 2127 WATR 423 HOH HT 84 4.17000000e-01 1.008 0 + 2128 WATR 423 HOH HT 84 4.17000000e-01 1.008 0 + 2129 WATR 424 HOH OT 85 -8.34000000e-01 15.9994 0 + 2130 WATR 424 HOH HT 84 4.17000000e-01 1.008 0 + 2131 WATR 424 HOH HT 84 4.17000000e-01 1.008 0 + 2132 WATR 425 HOH OT 85 -8.34000000e-01 15.9994 0 + 2133 WATR 425 HOH HT 84 4.17000000e-01 1.008 0 + 2134 WATR 425 HOH HT 84 4.17000000e-01 1.008 0 + 2135 WATR 426 HOH OT 85 -8.34000000e-01 15.9994 0 + 2136 WATR 426 HOH HT 84 4.17000000e-01 1.008 0 + 2137 WATR 426 HOH HT 84 4.17000000e-01 1.008 0 + 2138 WATR 427 HOH OT 85 -8.34000000e-01 15.9994 0 + 2139 WATR 427 HOH HT 84 4.17000000e-01 1.008 0 + 2140 WATR 427 HOH HT 84 4.17000000e-01 1.008 0 + 2141 WATR 428 HOH OT 85 -8.34000000e-01 15.9994 0 + 2142 WATR 428 HOH HT 84 4.17000000e-01 1.008 0 + 2143 WATR 428 HOH HT 84 4.17000000e-01 1.008 0 + 2144 WATR 429 HOH OT 85 -8.34000000e-01 15.9994 0 + 2145 WATR 429 HOH HT 84 4.17000000e-01 1.008 0 + 2146 WATR 429 HOH HT 84 4.17000000e-01 1.008 0 + 2147 WATR 430 HOH OT 85 -8.34000000e-01 15.9994 0 + 2148 WATR 430 HOH HT 84 4.17000000e-01 1.008 0 + 2149 WATR 430 HOH HT 84 4.17000000e-01 1.008 0 + 2150 WATR 431 HOH OT 85 -8.34000000e-01 15.9994 0 + 2151 WATR 431 HOH HT 84 4.17000000e-01 1.008 0 + 2152 WATR 431 HOH HT 84 4.17000000e-01 1.008 0 + 2153 WATR 432 HOH OT 85 -8.34000000e-01 15.9994 0 + 2154 WATR 432 HOH HT 84 4.17000000e-01 1.008 0 + 2155 WATR 432 HOH HT 84 4.17000000e-01 1.008 0 + 2156 WATR 433 HOH OT 85 -8.34000000e-01 15.9994 0 + 2157 WATR 433 HOH HT 84 4.17000000e-01 1.008 0 + 2158 WATR 433 HOH HT 84 4.17000000e-01 1.008 0 + 2159 WATR 434 HOH OT 85 -8.34000000e-01 15.9994 0 + 2160 WATR 434 HOH HT 84 4.17000000e-01 1.008 0 + 2161 WATR 434 HOH HT 84 4.17000000e-01 1.008 0 + 2162 WATR 435 HOH OT 85 -8.34000000e-01 15.9994 0 + 2163 WATR 435 HOH HT 84 4.17000000e-01 1.008 0 + 2164 WATR 435 HOH HT 84 4.17000000e-01 1.008 0 + 2165 WATR 436 HOH OT 85 -8.34000000e-01 15.9994 0 + 2166 WATR 436 HOH HT 84 4.17000000e-01 1.008 0 + 2167 WATR 436 HOH HT 84 4.17000000e-01 1.008 0 + 2168 WATR 437 HOH OT 85 -8.34000000e-01 15.9994 0 + 2169 WATR 437 HOH HT 84 4.17000000e-01 1.008 0 + 2170 WATR 437 HOH HT 84 4.17000000e-01 1.008 0 + 2171 WATR 438 HOH OT 85 -8.34000000e-01 15.9994 0 + 2172 WATR 438 HOH HT 84 4.17000000e-01 1.008 0 + 2173 WATR 438 HOH HT 84 4.17000000e-01 1.008 0 + 2174 WATR 439 HOH OT 85 -8.34000000e-01 15.9994 0 + 2175 WATR 439 HOH HT 84 4.17000000e-01 1.008 0 + 2176 WATR 439 HOH HT 84 4.17000000e-01 1.008 0 + 2177 WATR 440 HOH OT 85 -8.34000000e-01 15.9994 0 + 2178 WATR 440 HOH HT 84 4.17000000e-01 1.008 0 + 2179 WATR 440 HOH HT 84 4.17000000e-01 1.008 0 + 2180 WATR 441 HOH OT 85 -8.34000000e-01 15.9994 0 + 2181 WATR 441 HOH HT 84 4.17000000e-01 1.008 0 + 2182 WATR 441 HOH HT 84 4.17000000e-01 1.008 0 + 2183 WATR 442 HOH OT 85 -8.34000000e-01 15.9994 0 + 2184 WATR 442 HOH HT 84 4.17000000e-01 1.008 0 + 2185 WATR 442 HOH HT 84 4.17000000e-01 1.008 0 + 2186 WATR 443 HOH OT 85 -8.34000000e-01 15.9994 0 + 2187 WATR 443 HOH HT 84 4.17000000e-01 1.008 0 + 2188 WATR 443 HOH HT 84 4.17000000e-01 1.008 0 + 2189 WATR 444 HOH OT 85 -8.34000000e-01 15.9994 0 + 2190 WATR 444 HOH HT 84 4.17000000e-01 1.008 0 + 2191 WATR 444 HOH HT 84 4.17000000e-01 1.008 0 + 2192 WATR 445 HOH OT 85 -8.34000000e-01 15.9994 0 + 2193 WATR 445 HOH HT 84 4.17000000e-01 1.008 0 + 2194 WATR 445 HOH HT 84 4.17000000e-01 1.008 0 + 2195 WATR 446 HOH OT 85 -8.34000000e-01 15.9994 0 + 2196 WATR 446 HOH HT 84 4.17000000e-01 1.008 0 + 2197 WATR 446 HOH HT 84 4.17000000e-01 1.008 0 + 2198 WATR 447 HOH OT 85 -8.34000000e-01 15.9994 0 + 2199 WATR 447 HOH HT 84 4.17000000e-01 1.008 0 + 2200 WATR 447 HOH HT 84 4.17000000e-01 1.008 0 + 2201 WATR 448 HOH OT 85 -8.34000000e-01 15.9994 0 + 2202 WATR 448 HOH HT 84 4.17000000e-01 1.008 0 + 2203 WATR 448 HOH HT 84 4.17000000e-01 1.008 0 + 2204 WATR 449 HOH OT 85 -8.34000000e-01 15.9994 0 + 2205 WATR 449 HOH HT 84 4.17000000e-01 1.008 0 + 2206 WATR 449 HOH HT 84 4.17000000e-01 1.008 0 + 2207 WATR 450 HOH OT 85 -8.34000000e-01 15.9994 0 + 2208 WATR 450 HOH HT 84 4.17000000e-01 1.008 0 + 2209 WATR 450 HOH HT 84 4.17000000e-01 1.008 0 + 2210 WATR 451 HOH OT 85 -8.34000000e-01 15.9994 0 + 2211 WATR 451 HOH HT 84 4.17000000e-01 1.008 0 + 2212 WATR 451 HOH HT 84 4.17000000e-01 1.008 0 + 2213 WATR 452 HOH OT 85 -8.34000000e-01 15.9994 0 + 2214 WATR 452 HOH HT 84 4.17000000e-01 1.008 0 + 2215 WATR 452 HOH HT 84 4.17000000e-01 1.008 0 + 2216 WATR 453 HOH OT 85 -8.34000000e-01 15.9994 0 + 2217 WATR 453 HOH HT 84 4.17000000e-01 1.008 0 + 2218 WATR 453 HOH HT 84 4.17000000e-01 1.008 0 + 2219 WATR 454 HOH OT 85 -8.34000000e-01 15.9994 0 + 2220 WATR 454 HOH HT 84 4.17000000e-01 1.008 0 + 2221 WATR 454 HOH HT 84 4.17000000e-01 1.008 0 + 2222 WATR 455 HOH OT 85 -8.34000000e-01 15.9994 0 + 2223 WATR 455 HOH HT 84 4.17000000e-01 1.008 0 + 2224 WATR 455 HOH HT 84 4.17000000e-01 1.008 0 + 2225 WATR 456 HOH OT 85 -8.34000000e-01 15.9994 0 + 2226 WATR 456 HOH HT 84 4.17000000e-01 1.008 0 + 2227 WATR 456 HOH HT 84 4.17000000e-01 1.008 0 + 2228 WATR 457 HOH OT 85 -8.34000000e-01 15.9994 0 + 2229 WATR 457 HOH HT 84 4.17000000e-01 1.008 0 + 2230 WATR 457 HOH HT 84 4.17000000e-01 1.008 0 + 2231 WATR 458 HOH OT 85 -8.34000000e-01 15.9994 0 + 2232 WATR 458 HOH HT 84 4.17000000e-01 1.008 0 + 2233 WATR 458 HOH HT 84 4.17000000e-01 1.008 0 + 2234 WATR 459 HOH OT 85 -8.34000000e-01 15.9994 0 + 2235 WATR 459 HOH HT 84 4.17000000e-01 1.008 0 + 2236 WATR 459 HOH HT 84 4.17000000e-01 1.008 0 + 2237 WATR 460 HOH OT 85 -8.34000000e-01 15.9994 0 + 2238 WATR 460 HOH HT 84 4.17000000e-01 1.008 0 + 2239 WATR 460 HOH HT 84 4.17000000e-01 1.008 0 + 2240 WATR 461 HOH OT 85 -8.34000000e-01 15.9994 0 + 2241 WATR 461 HOH HT 84 4.17000000e-01 1.008 0 + 2242 WATR 461 HOH HT 84 4.17000000e-01 1.008 0 + 2243 WATR 462 HOH OT 85 -8.34000000e-01 15.9994 0 + 2244 WATR 462 HOH HT 84 4.17000000e-01 1.008 0 + 2245 WATR 462 HOH HT 84 4.17000000e-01 1.008 0 + 2246 WATR 463 HOH OT 85 -8.34000000e-01 15.9994 0 + 2247 WATR 463 HOH HT 84 4.17000000e-01 1.008 0 + 2248 WATR 463 HOH HT 84 4.17000000e-01 1.008 0 + 2249 WATR 464 HOH OT 85 -8.34000000e-01 15.9994 0 + 2250 WATR 464 HOH HT 84 4.17000000e-01 1.008 0 + 2251 WATR 464 HOH HT 84 4.17000000e-01 1.008 0 + 2252 WATR 465 HOH OT 85 -8.34000000e-01 15.9994 0 + 2253 WATR 465 HOH HT 84 4.17000000e-01 1.008 0 + 2254 WATR 465 HOH HT 84 4.17000000e-01 1.008 0 + 2255 WATR 466 HOH OT 85 -8.34000000e-01 15.9994 0 + 2256 WATR 466 HOH HT 84 4.17000000e-01 1.008 0 + 2257 WATR 466 HOH HT 84 4.17000000e-01 1.008 0 + 2258 WATR 467 HOH OT 85 -8.34000000e-01 15.9994 0 + 2259 WATR 467 HOH HT 84 4.17000000e-01 1.008 0 + 2260 WATR 467 HOH HT 84 4.17000000e-01 1.008 0 + 2261 WATR 468 HOH OT 85 -8.34000000e-01 15.9994 0 + 2262 WATR 468 HOH HT 84 4.17000000e-01 1.008 0 + 2263 WATR 468 HOH HT 84 4.17000000e-01 1.008 0 + 2264 WATR 469 HOH OT 85 -8.34000000e-01 15.9994 0 + 2265 WATR 469 HOH HT 84 4.17000000e-01 1.008 0 + 2266 WATR 469 HOH HT 84 4.17000000e-01 1.008 0 + 2267 WATR 470 HOH OT 85 -8.34000000e-01 15.9994 0 + 2268 WATR 470 HOH HT 84 4.17000000e-01 1.008 0 + 2269 WATR 470 HOH HT 84 4.17000000e-01 1.008 0 + 2270 WATR 471 HOH OT 85 -8.34000000e-01 15.9994 0 + 2271 WATR 471 HOH HT 84 4.17000000e-01 1.008 0 + 2272 WATR 471 HOH HT 84 4.17000000e-01 1.008 0 + 2273 WATR 472 HOH OT 85 -8.34000000e-01 15.9994 0 + 2274 WATR 472 HOH HT 84 4.17000000e-01 1.008 0 + 2275 WATR 472 HOH HT 84 4.17000000e-01 1.008 0 + 2276 WATR 473 HOH OT 85 -8.34000000e-01 15.9994 0 + 2277 WATR 473 HOH HT 84 4.17000000e-01 1.008 0 + 2278 WATR 473 HOH HT 84 4.17000000e-01 1.008 0 + 2279 WATR 474 HOH OT 85 -8.34000000e-01 15.9994 0 + 2280 WATR 474 HOH HT 84 4.17000000e-01 1.008 0 + 2281 WATR 474 HOH HT 84 4.17000000e-01 1.008 0 + 2282 WATR 475 HOH OT 85 -8.34000000e-01 15.9994 0 + 2283 WATR 475 HOH HT 84 4.17000000e-01 1.008 0 + 2284 WATR 475 HOH HT 84 4.17000000e-01 1.008 0 + 2285 WATR 476 HOH OT 85 -8.34000000e-01 15.9994 0 + 2286 WATR 476 HOH HT 84 4.17000000e-01 1.008 0 + 2287 WATR 476 HOH HT 84 4.17000000e-01 1.008 0 + 2288 WATR 477 HOH OT 85 -8.34000000e-01 15.9994 0 + 2289 WATR 477 HOH HT 84 4.17000000e-01 1.008 0 + 2290 WATR 477 HOH HT 84 4.17000000e-01 1.008 0 + 2291 WATR 478 HOH OT 85 -8.34000000e-01 15.9994 0 + 2292 WATR 478 HOH HT 84 4.17000000e-01 1.008 0 + 2293 WATR 478 HOH HT 84 4.17000000e-01 1.008 0 + 2294 WATR 479 HOH OT 85 -8.34000000e-01 15.9994 0 + 2295 WATR 479 HOH HT 84 4.17000000e-01 1.008 0 + 2296 WATR 479 HOH HT 84 4.17000000e-01 1.008 0 + 2297 WATR 480 HOH OT 85 -8.34000000e-01 15.9994 0 + 2298 WATR 480 HOH HT 84 4.17000000e-01 1.008 0 + 2299 WATR 480 HOH HT 84 4.17000000e-01 1.008 0 + 2300 WATR 481 HOH OT 85 -8.34000000e-01 15.9994 0 + 2301 WATR 481 HOH HT 84 4.17000000e-01 1.008 0 + 2302 WATR 481 HOH HT 84 4.17000000e-01 1.008 0 + 2303 WATR 482 HOH OT 85 -8.34000000e-01 15.9994 0 + 2304 WATR 482 HOH HT 84 4.17000000e-01 1.008 0 + 2305 WATR 482 HOH HT 84 4.17000000e-01 1.008 0 + 2306 WATR 483 HOH OT 85 -8.34000000e-01 15.9994 0 + 2307 WATR 483 HOH HT 84 4.17000000e-01 1.008 0 + 2308 WATR 483 HOH HT 84 4.17000000e-01 1.008 0 + 2309 WATR 484 HOH OT 85 -8.34000000e-01 15.9994 0 + 2310 WATR 484 HOH HT 84 4.17000000e-01 1.008 0 + 2311 WATR 484 HOH HT 84 4.17000000e-01 1.008 0 + 2312 WATR 485 HOH OT 85 -8.34000000e-01 15.9994 0 + 2313 WATR 485 HOH HT 84 4.17000000e-01 1.008 0 + 2314 WATR 485 HOH HT 84 4.17000000e-01 1.008 0 + 2315 WATR 486 HOH OT 85 -8.34000000e-01 15.9994 0 + 2316 WATR 486 HOH HT 84 4.17000000e-01 1.008 0 + 2317 WATR 486 HOH HT 84 4.17000000e-01 1.008 0 + 2318 WATR 487 HOH OT 85 -8.34000000e-01 15.9994 0 + 2319 WATR 487 HOH HT 84 4.17000000e-01 1.008 0 + 2320 WATR 487 HOH HT 84 4.17000000e-01 1.008 0 + 2321 WATR 488 HOH OT 85 -8.34000000e-01 15.9994 0 + 2322 WATR 488 HOH HT 84 4.17000000e-01 1.008 0 + 2323 WATR 488 HOH HT 84 4.17000000e-01 1.008 0 + 2324 WATR 489 HOH OT 85 -8.34000000e-01 15.9994 0 + 2325 WATR 489 HOH HT 84 4.17000000e-01 1.008 0 + 2326 WATR 489 HOH HT 84 4.17000000e-01 1.008 0 + 2327 WATR 490 HOH OT 85 -8.34000000e-01 15.9994 0 + 2328 WATR 490 HOH HT 84 4.17000000e-01 1.008 0 + 2329 WATR 490 HOH HT 84 4.17000000e-01 1.008 0 + 2330 WATR 491 HOH OT 85 -8.34000000e-01 15.9994 0 + 2331 WATR 491 HOH HT 84 4.17000000e-01 1.008 0 + 2332 WATR 491 HOH HT 84 4.17000000e-01 1.008 0 + 2333 WATR 492 HOH OT 85 -8.34000000e-01 15.9994 0 + 2334 WATR 492 HOH HT 84 4.17000000e-01 1.008 0 + 2335 WATR 492 HOH HT 84 4.17000000e-01 1.008 0 + 2336 WATR 493 HOH OT 85 -8.34000000e-01 15.9994 0 + 2337 WATR 493 HOH HT 84 4.17000000e-01 1.008 0 + 2338 WATR 493 HOH HT 84 4.17000000e-01 1.008 0 + 2339 WATR 494 HOH OT 85 -8.34000000e-01 15.9994 0 + 2340 WATR 494 HOH HT 84 4.17000000e-01 1.008 0 + 2341 WATR 494 HOH HT 84 4.17000000e-01 1.008 0 + 2342 WATR 495 HOH OT 85 -8.34000000e-01 15.9994 0 + 2343 WATR 495 HOH HT 84 4.17000000e-01 1.008 0 + 2344 WATR 495 HOH HT 84 4.17000000e-01 1.008 0 + 2345 WATR 496 HOH OT 85 -8.34000000e-01 15.9994 0 + 2346 WATR 496 HOH HT 84 4.17000000e-01 1.008 0 + 2347 WATR 496 HOH HT 84 4.17000000e-01 1.008 0 + 2348 WATR 497 HOH OT 85 -8.34000000e-01 15.9994 0 + 2349 WATR 497 HOH HT 84 4.17000000e-01 1.008 0 + 2350 WATR 497 HOH HT 84 4.17000000e-01 1.008 0 + 2351 WATR 498 HOH OT 85 -8.34000000e-01 15.9994 0 + 2352 WATR 498 HOH HT 84 4.17000000e-01 1.008 0 + 2353 WATR 498 HOH HT 84 4.17000000e-01 1.008 0 + 2354 WATR 499 HOH OT 85 -8.34000000e-01 15.9994 0 + 2355 WATR 499 HOH HT 84 4.17000000e-01 1.008 0 + 2356 WATR 499 HOH HT 84 4.17000000e-01 1.008 0 + 2357 WATR 500 HOH OT 85 -8.34000000e-01 15.9994 0 + 2358 WATR 500 HOH HT 84 4.17000000e-01 1.008 0 + 2359 WATR 500 HOH HT 84 4.17000000e-01 1.008 0 + 2360 WATR 501 HOH OT 85 -8.34000000e-01 15.9994 0 + 2361 WATR 501 HOH HT 84 4.17000000e-01 1.008 0 + 2362 WATR 501 HOH HT 84 4.17000000e-01 1.008 0 + 2363 WATR 502 HOH OT 85 -8.34000000e-01 15.9994 0 + 2364 WATR 502 HOH HT 84 4.17000000e-01 1.008 0 + 2365 WATR 502 HOH HT 84 4.17000000e-01 1.008 0 + 2366 WATR 503 HOH OT 85 -8.34000000e-01 15.9994 0 2367 WATR 503 HOH HT 84 4.17000000e-01 1.008 0 - 2368 WATR 504 HOH OT 85 -8.34000000e-01 15.9994 0 - 2369 WATR 504 HOH HT 84 4.17000000e-01 1.008 0 + 2368 WATR 503 HOH HT 84 4.17000000e-01 1.008 0 + 2369 WATR 504 HOH OT 85 -8.34000000e-01 15.9994 0 2370 WATR 504 HOH HT 84 4.17000000e-01 1.008 0 - 2371 WATR 505 HOH OT 85 -8.34000000e-01 15.9994 0 - 2372 WATR 505 HOH HT 84 4.17000000e-01 1.008 0 + 2371 WATR 504 HOH HT 84 4.17000000e-01 1.008 0 + 2372 WATR 505 HOH OT 85 -8.34000000e-01 15.9994 0 2373 WATR 505 HOH HT 84 4.17000000e-01 1.008 0 - 2374 WATR 506 HOH OT 85 -8.34000000e-01 15.9994 0 - 2375 WATR 506 HOH HT 84 4.17000000e-01 1.008 0 + 2374 WATR 505 HOH HT 84 4.17000000e-01 1.008 0 + 2375 WATR 506 HOH OT 85 -8.34000000e-01 15.9994 0 2376 WATR 506 HOH HT 84 4.17000000e-01 1.008 0 - 2377 WATR 507 HOH OT 85 -8.34000000e-01 15.9994 0 - 2378 WATR 507 HOH HT 84 4.17000000e-01 1.008 0 + 2377 WATR 506 HOH HT 84 4.17000000e-01 1.008 0 + 2378 WATR 507 HOH OT 85 -8.34000000e-01 15.9994 0 2379 WATR 507 HOH HT 84 4.17000000e-01 1.008 0 - 2380 WATR 508 HOH OT 85 -8.34000000e-01 15.9994 0 - 2381 WATR 508 HOH HT 84 4.17000000e-01 1.008 0 + 2380 WATR 507 HOH HT 84 4.17000000e-01 1.008 0 + 2381 WATR 508 HOH OT 85 -8.34000000e-01 15.9994 0 2382 WATR 508 HOH HT 84 4.17000000e-01 1.008 0 - 2383 WATR 509 HOH OT 85 -8.34000000e-01 15.9994 0 - 2384 WATR 509 HOH HT 84 4.17000000e-01 1.008 0 + 2383 WATR 508 HOH HT 84 4.17000000e-01 1.008 0 + 2384 WATR 509 HOH OT 85 -8.34000000e-01 15.9994 0 2385 WATR 509 HOH HT 84 4.17000000e-01 1.008 0 - 2386 WATR 510 HOH OT 85 -8.34000000e-01 15.9994 0 - 2387 WATR 510 HOH HT 84 4.17000000e-01 1.008 0 + 2386 WATR 509 HOH HT 84 4.17000000e-01 1.008 0 + 2387 WATR 510 HOH OT 85 -8.34000000e-01 15.9994 0 2388 WATR 510 HOH HT 84 4.17000000e-01 1.008 0 - 2389 WATR 511 HOH OT 85 -8.34000000e-01 15.9994 0 - 2390 WATR 511 HOH HT 84 4.17000000e-01 1.008 0 + 2389 WATR 510 HOH HT 84 4.17000000e-01 1.008 0 + 2390 WATR 511 HOH OT 85 -8.34000000e-01 15.9994 0 2391 WATR 511 HOH HT 84 4.17000000e-01 1.008 0 - 2392 WATR 512 HOH OT 85 -8.34000000e-01 15.9994 0 - 2393 WATR 512 HOH HT 84 4.17000000e-01 1.008 0 + 2392 WATR 511 HOH HT 84 4.17000000e-01 1.008 0 + 2393 WATR 512 HOH OT 85 -8.34000000e-01 15.9994 0 2394 WATR 512 HOH HT 84 4.17000000e-01 1.008 0 - 2395 WATR 513 HOH OT 85 -8.34000000e-01 15.9994 0 - 2396 WATR 513 HOH HT 84 4.17000000e-01 1.008 0 + 2395 WATR 512 HOH HT 84 4.17000000e-01 1.008 0 + 2396 WATR 513 HOH OT 85 -8.34000000e-01 15.9994 0 2397 WATR 513 HOH HT 84 4.17000000e-01 1.008 0 - 2398 WATR 514 HOH OT 85 -8.34000000e-01 15.9994 0 - 2399 WATR 514 HOH HT 84 4.17000000e-01 1.008 0 + 2398 WATR 513 HOH HT 84 4.17000000e-01 1.008 0 + 2399 WATR 514 HOH OT 85 -8.34000000e-01 15.9994 0 2400 WATR 514 HOH HT 84 4.17000000e-01 1.008 0 - 2401 WATR 515 HOH OT 85 -8.34000000e-01 15.9994 0 - 2402 WATR 515 HOH HT 84 4.17000000e-01 1.008 0 + 2401 WATR 514 HOH HT 84 4.17000000e-01 1.008 0 + 2402 WATR 515 HOH OT 85 -8.34000000e-01 15.9994 0 2403 WATR 515 HOH HT 84 4.17000000e-01 1.008 0 - 2404 WATR 516 HOH OT 85 -8.34000000e-01 15.9994 0 - 2405 WATR 516 HOH HT 84 4.17000000e-01 1.008 0 + 2404 WATR 515 HOH HT 84 4.17000000e-01 1.008 0 + 2405 WATR 516 HOH OT 85 -8.34000000e-01 15.9994 0 2406 WATR 516 HOH HT 84 4.17000000e-01 1.008 0 - 2407 WATR 517 HOH OT 85 -8.34000000e-01 15.9994 0 - 2408 WATR 517 HOH HT 84 4.17000000e-01 1.008 0 + 2407 WATR 516 HOH HT 84 4.17000000e-01 1.008 0 + 2408 WATR 517 HOH OT 85 -8.34000000e-01 15.9994 0 2409 WATR 517 HOH HT 84 4.17000000e-01 1.008 0 - 2410 WATR 518 HOH OT 85 -8.34000000e-01 15.9994 0 - 2411 WATR 518 HOH HT 84 4.17000000e-01 1.008 0 + 2410 WATR 517 HOH HT 84 4.17000000e-01 1.008 0 + 2411 WATR 518 HOH OT 85 -8.34000000e-01 15.9994 0 2412 WATR 518 HOH HT 84 4.17000000e-01 1.008 0 - 2413 WATR 519 HOH OT 85 -8.34000000e-01 15.9994 0 - 2414 WATR 519 HOH HT 84 4.17000000e-01 1.008 0 + 2413 WATR 518 HOH HT 84 4.17000000e-01 1.008 0 + 2414 WATR 519 HOH OT 85 -8.34000000e-01 15.9994 0 2415 WATR 519 HOH HT 84 4.17000000e-01 1.008 0 - 2416 WATR 520 HOH OT 85 -8.34000000e-01 15.9994 0 - 2417 WATR 520 HOH HT 84 4.17000000e-01 1.008 0 + 2416 WATR 519 HOH HT 84 4.17000000e-01 1.008 0 + 2417 WATR 520 HOH OT 85 -8.34000000e-01 15.9994 0 2418 WATR 520 HOH HT 84 4.17000000e-01 1.008 0 - 2419 WATR 521 HOH OT 85 -8.34000000e-01 15.9994 0 - 2420 WATR 521 HOH HT 84 4.17000000e-01 1.008 0 + 2419 WATR 520 HOH HT 84 4.17000000e-01 1.008 0 + 2420 WATR 521 HOH OT 85 -8.34000000e-01 15.9994 0 2421 WATR 521 HOH HT 84 4.17000000e-01 1.008 0 - 2422 WATR 522 HOH OT 85 -8.34000000e-01 15.9994 0 - 2423 WATR 522 HOH HT 84 4.17000000e-01 1.008 0 + 2422 WATR 521 HOH HT 84 4.17000000e-01 1.008 0 + 2423 WATR 522 HOH OT 85 -8.34000000e-01 15.9994 0 2424 WATR 522 HOH HT 84 4.17000000e-01 1.008 0 - 2425 WATR 523 HOH OT 85 -8.34000000e-01 15.9994 0 - 2426 WATR 523 HOH HT 84 4.17000000e-01 1.008 0 + 2425 WATR 522 HOH HT 84 4.17000000e-01 1.008 0 + 2426 WATR 523 HOH OT 85 -8.34000000e-01 15.9994 0 2427 WATR 523 HOH HT 84 4.17000000e-01 1.008 0 - 2428 WATR 524 HOH OT 85 -8.34000000e-01 15.9994 0 - 2429 WATR 524 HOH HT 84 4.17000000e-01 1.008 0 + 2428 WATR 523 HOH HT 84 4.17000000e-01 1.008 0 + 2429 WATR 524 HOH OT 85 -8.34000000e-01 15.9994 0 2430 WATR 524 HOH HT 84 4.17000000e-01 1.008 0 - 2431 WATR 525 HOH OT 85 -8.34000000e-01 15.9994 0 - 2432 WATR 525 HOH HT 84 4.17000000e-01 1.008 0 + 2431 WATR 524 HOH HT 84 4.17000000e-01 1.008 0 + 2432 WATR 525 HOH OT 85 -8.34000000e-01 15.9994 0 2433 WATR 525 HOH HT 84 4.17000000e-01 1.008 0 - 2434 WATR 526 HOH OT 85 -8.34000000e-01 15.9994 0 - 2435 WATR 526 HOH HT 84 4.17000000e-01 1.008 0 + 2434 WATR 525 HOH HT 84 4.17000000e-01 1.008 0 + 2435 WATR 526 HOH OT 85 -8.34000000e-01 15.9994 0 2436 WATR 526 HOH HT 84 4.17000000e-01 1.008 0 - 2437 WATR 527 HOH OT 85 -8.34000000e-01 15.9994 0 - 2438 WATR 527 HOH HT 84 4.17000000e-01 1.008 0 + 2437 WATR 526 HOH HT 84 4.17000000e-01 1.008 0 + 2438 WATR 527 HOH OT 85 -8.34000000e-01 15.9994 0 2439 WATR 527 HOH HT 84 4.17000000e-01 1.008 0 - 2440 WATR 528 HOH OT 85 -8.34000000e-01 15.9994 0 - 2441 WATR 528 HOH HT 84 4.17000000e-01 1.008 0 + 2440 WATR 527 HOH HT 84 4.17000000e-01 1.008 0 + 2441 WATR 528 HOH OT 85 -8.34000000e-01 15.9994 0 2442 WATR 528 HOH HT 84 4.17000000e-01 1.008 0 - 2443 WATR 529 HOH OT 85 -8.34000000e-01 15.9994 0 - 2444 WATR 529 HOH HT 84 4.17000000e-01 1.008 0 + 2443 WATR 528 HOH HT 84 4.17000000e-01 1.008 0 + 2444 WATR 529 HOH OT 85 -8.34000000e-01 15.9994 0 2445 WATR 529 HOH HT 84 4.17000000e-01 1.008 0 - 2446 WATR 530 HOH OT 85 -8.34000000e-01 15.9994 0 - 2447 WATR 530 HOH HT 84 4.17000000e-01 1.008 0 + 2446 WATR 529 HOH HT 84 4.17000000e-01 1.008 0 + 2447 WATR 530 HOH OT 85 -8.34000000e-01 15.9994 0 2448 WATR 530 HOH HT 84 4.17000000e-01 1.008 0 - 2449 WATR 531 HOH OT 85 -8.34000000e-01 15.9994 0 - 2450 WATR 531 HOH HT 84 4.17000000e-01 1.008 0 + 2449 WATR 530 HOH HT 84 4.17000000e-01 1.008 0 + 2450 WATR 531 HOH OT 85 -8.34000000e-01 15.9994 0 2451 WATR 531 HOH HT 84 4.17000000e-01 1.008 0 - 2452 WATR 532 HOH OT 85 -8.34000000e-01 15.9994 0 - 2453 WATR 532 HOH HT 84 4.17000000e-01 1.008 0 + 2452 WATR 531 HOH HT 84 4.17000000e-01 1.008 0 + 2453 WATR 532 HOH OT 85 -8.34000000e-01 15.9994 0 2454 WATR 532 HOH HT 84 4.17000000e-01 1.008 0 - 2455 WATR 533 HOH OT 85 -8.34000000e-01 15.9994 0 - 2456 WATR 533 HOH HT 84 4.17000000e-01 1.008 0 + 2455 WATR 532 HOH HT 84 4.17000000e-01 1.008 0 + 2456 WATR 533 HOH OT 85 -8.34000000e-01 15.9994 0 2457 WATR 533 HOH HT 84 4.17000000e-01 1.008 0 - 2458 WATR 534 HOH OT 85 -8.34000000e-01 15.9994 0 - 2459 WATR 534 HOH HT 84 4.17000000e-01 1.008 0 + 2458 WATR 533 HOH HT 84 4.17000000e-01 1.008 0 + 2459 WATR 534 HOH OT 85 -8.34000000e-01 15.9994 0 2460 WATR 534 HOH HT 84 4.17000000e-01 1.008 0 - 2461 WATR 535 HOH OT 85 -8.34000000e-01 15.9994 0 - 2462 WATR 535 HOH HT 84 4.17000000e-01 1.008 0 + 2461 WATR 534 HOH HT 84 4.17000000e-01 1.008 0 + 2462 WATR 535 HOH OT 85 -8.34000000e-01 15.9994 0 2463 WATR 535 HOH HT 84 4.17000000e-01 1.008 0 - 2464 WATR 536 HOH OT 85 -8.34000000e-01 15.9994 0 - 2465 WATR 536 HOH HT 84 4.17000000e-01 1.008 0 + 2464 WATR 535 HOH HT 84 4.17000000e-01 1.008 0 + 2465 WATR 536 HOH OT 85 -8.34000000e-01 15.9994 0 2466 WATR 536 HOH HT 84 4.17000000e-01 1.008 0 - 2467 WATR 537 HOH OT 85 -8.34000000e-01 15.9994 0 - 2468 WATR 537 HOH HT 84 4.17000000e-01 1.008 0 + 2467 WATR 536 HOH HT 84 4.17000000e-01 1.008 0 + 2468 WATR 537 HOH OT 85 -8.34000000e-01 15.9994 0 2469 WATR 537 HOH HT 84 4.17000000e-01 1.008 0 - 2470 WATR 538 HOH OT 85 -8.34000000e-01 15.9994 0 - 2471 WATR 538 HOH HT 84 4.17000000e-01 1.008 0 + 2470 WATR 537 HOH HT 84 4.17000000e-01 1.008 0 + 2471 WATR 538 HOH OT 85 -8.34000000e-01 15.9994 0 2472 WATR 538 HOH HT 84 4.17000000e-01 1.008 0 - 2473 WATR 539 HOH OT 85 -8.34000000e-01 15.9994 0 - 2474 WATR 539 HOH HT 84 4.17000000e-01 1.008 0 + 2473 WATR 538 HOH HT 84 4.17000000e-01 1.008 0 + 2474 WATR 539 HOH OT 85 -8.34000000e-01 15.9994 0 2475 WATR 539 HOH HT 84 4.17000000e-01 1.008 0 - 2476 WATR 540 HOH OT 85 -8.34000000e-01 15.9994 0 - 2477 WATR 540 HOH HT 84 4.17000000e-01 1.008 0 + 2476 WATR 539 HOH HT 84 4.17000000e-01 1.008 0 + 2477 WATR 540 HOH OT 85 -8.34000000e-01 15.9994 0 2478 WATR 540 HOH HT 84 4.17000000e-01 1.008 0 - 2479 WATR 541 HOH OT 85 -8.34000000e-01 15.9994 0 - 2480 WATR 541 HOH HT 84 4.17000000e-01 1.008 0 + 2479 WATR 540 HOH HT 84 4.17000000e-01 1.008 0 + 2480 WATR 541 HOH OT 85 -8.34000000e-01 15.9994 0 2481 WATR 541 HOH HT 84 4.17000000e-01 1.008 0 - 2482 WATR 542 HOH OT 85 -8.34000000e-01 15.9994 0 - 2483 WATR 542 HOH HT 84 4.17000000e-01 1.008 0 + 2482 WATR 541 HOH HT 84 4.17000000e-01 1.008 0 + 2483 WATR 542 HOH OT 85 -8.34000000e-01 15.9994 0 2484 WATR 542 HOH HT 84 4.17000000e-01 1.008 0 - 2485 WATR 543 HOH OT 85 -8.34000000e-01 15.9994 0 - 2486 WATR 543 HOH HT 84 4.17000000e-01 1.008 0 + 2485 WATR 542 HOH HT 84 4.17000000e-01 1.008 0 + 2486 WATR 543 HOH OT 85 -8.34000000e-01 15.9994 0 2487 WATR 543 HOH HT 84 4.17000000e-01 1.008 0 - 2488 WATR 544 HOH OT 85 -8.34000000e-01 15.9994 0 - 2489 WATR 544 HOH HT 84 4.17000000e-01 1.008 0 + 2488 WATR 543 HOH HT 84 4.17000000e-01 1.008 0 + 2489 WATR 544 HOH OT 85 -8.34000000e-01 15.9994 0 2490 WATR 544 HOH HT 84 4.17000000e-01 1.008 0 - 2491 WATR 545 HOH OT 85 -8.34000000e-01 15.9994 0 - 2492 WATR 545 HOH HT 84 4.17000000e-01 1.008 0 + 2491 WATR 544 HOH HT 84 4.17000000e-01 1.008 0 + 2492 WATR 545 HOH OT 85 -8.34000000e-01 15.9994 0 2493 WATR 545 HOH HT 84 4.17000000e-01 1.008 0 - 2494 WATR 546 HOH OT 85 -8.34000000e-01 15.9994 0 - 2495 WATR 546 HOH HT 84 4.17000000e-01 1.008 0 + 2494 WATR 545 HOH HT 84 4.17000000e-01 1.008 0 + 2495 WATR 546 HOH OT 85 -8.34000000e-01 15.9994 0 2496 WATR 546 HOH HT 84 4.17000000e-01 1.008 0 - 2497 SALT 4 ION SOD 87 1.00000000e+00 22.9897 0 + 2497 WATR 546 HOH HT 84 4.17000000e-01 1.008 0 2498 WATR 547 HOH OT 85 -8.34000000e-01 15.9994 0 2499 WATR 547 HOH HT 84 4.17000000e-01 1.008 0 2500 WATR 547 HOH HT 84 4.17000000e-01 1.008 0 @@ -3060,275 +3060,275 @@ PSF 865 867 868 869 868 870 871 872 871 873 874 875 874 876 877 878 877 879 880 881 880 882 883 884 - 883 885 886 887 886 888 889 890 - 889 891 892 893 892 894 895 896 - 895 897 898 899 898 900 901 902 - 901 903 904 905 904 906 907 908 - 907 909 910 911 910 912 913 914 - 913 915 916 917 916 918 919 920 - 919 921 922 923 922 924 925 926 - 925 927 928 929 928 930 931 932 - 931 933 934 935 934 936 937 938 - 937 939 940 941 940 942 943 944 - 943 945 946 947 946 948 949 950 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2339 2341 2343 2342 2344 + 2346 2345 2347 2349 2348 2350 2352 2351 2353 + 2355 2354 2356 2358 2357 2359 2361 2360 2362 + 2364 2363 2365 2367 2366 2368 2370 2369 2371 + 2373 2372 2374 2376 2375 2377 2379 2378 2380 + 2382 2381 2383 2385 2384 2386 2388 2387 2389 + 2391 2390 2392 2394 2393 2395 2397 2396 2398 + 2400 2399 2401 2403 2402 2404 2406 2405 2407 + 2409 2408 2410 2412 2411 2413 2415 2414 2416 + 2418 2417 2419 2421 2420 2422 2424 2423 2425 + 2427 2426 2428 2430 2429 2431 2433 2432 2434 + 2436 2435 2437 2439 2438 2440 2442 2441 2443 + 2445 2444 2446 2448 2447 2449 2451 2450 2452 + 2454 2453 2455 2457 2456 2458 2460 2459 2461 + 2463 2462 2464 2466 2465 2467 2469 2468 2470 + 2472 2471 2473 2475 2474 2476 2478 2477 2479 + 2481 2480 2482 2484 2483 2485 2487 2486 2488 + 2490 2489 2491 2493 2492 2494 2496 2495 2497 2499 2498 2500 2502 2501 2503 2505 2504 2506 2508 2507 2509 2511 2510 2512 2514 2513 2515 2517 2516 2518 2520 2519 2521 2523 2522 2524 diff --git a/tools/ch2lmp/example-cmap/convert.sh b/tools/ch2lmp/example-cmap/convert.sh new file mode 100755 index 0000000000..88c4de8178 --- /dev/null +++ b/tools/ch2lmp/example-cmap/convert.sh @@ -0,0 +1,4 @@ +#!/bin/sh +rm -f *.dump *.restart? *.restart +../charmm2lammps.pl -border=2.0 -cmap=36 -ions -water all36_prot 1gb1 +cp ../../../potentials/charmm36.cmap . -- GitLab From 67539778370e1cdf24ef182eb56f35de808fcd93 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 28 Jan 2018 06:23:09 -0500 Subject: [PATCH 023/134] recreate 1ac7 input deck with up to date tools and LAMMPS binary. --- tools/ch2lmp/example/1ac7.data | 3514 ++++++++++++++-------------- tools/ch2lmp/example/1ac7.in | 2 +- tools/ch2lmp/example/1ac7.log | 306 ++- tools/ch2lmp/example/1ac7_ctrl.pdb | 1774 +++++++------- tools/ch2lmp/example/1ac7_ctrl.psf | 1946 +++++++-------- tools/ch2lmp/example/convert.sh | 3 + 6 files changed, 3772 insertions(+), 3773 deletions(-) create mode 100755 tools/ch2lmp/example/convert.sh diff --git a/tools/ch2lmp/example/1ac7.data b/tools/ch2lmp/example/1ac7.data index 152a74c019..1247597c90 100644 --- a/tools/ch2lmp/example/1ac7.data +++ b/tools/ch2lmp/example/1ac7.data @@ -1,4 +1,4 @@ -LAMMPS data file. CGCMM Style. atom_style full. Created by charmm2lammps v1.9.1 on Wed Oct 5 18:18:20 EDT 2016 +LAMMPS data file. CGCMM Style. atom_style full. Created by charmm2lammps v1.9.1 on Sun Jan 28 05:46:18 EST 2018 1968 atoms 1516 bonds @@ -692,109 +692,109 @@ Atoms # full 588 53 30 -0.834 -10.3922180683 1.81228193171 20.4215129059 # OT 589 53 1 0.417 -9.63526774103 2.39816420833 20.4215129059 # HT 590 53 1 0.417 -11.1491683956 2.39816420833 20.4215129059 # HT - 591 54 38 1 -10.3922180683 -0.650923230659 22.8847180683 # SOD - 592 55 30 -0.834 -12.8554232307 1.81228193171 22.8847180683 # OT - 593 55 1 0.417 -12.0984729034 2.39816420833 22.8847180683 # HT - 594 55 1 0.417 -13.6123735579 2.39816420833 22.8847180683 # HT - 595 56 30 -0.834 -12.8554232307 -0.650923230659 25.3479232307 # OT - 596 56 1 0.417 -12.0984729034 -0.0650409540408 25.3479232307 # HT - 597 56 1 0.417 -13.6123735579 -0.0650409540408 25.3479232307 # HT - 598 57 30 -0.834 -10.3922180683 1.81228193171 25.3479232307 # OT - 599 57 1 0.417 -9.63526774103 2.39816420833 25.3479232307 # HT - 600 57 1 0.417 -11.1491683956 2.39816420833 25.3479232307 # HT - 601 58 30 -0.834 -10.3922180683 -0.650923230659 27.811128393 # OT - 602 58 1 0.417 -9.63526774103 -0.0650409540408 27.811128393 # HT - 603 58 1 0.417 -11.1491683956 -0.0650409540408 27.811128393 # HT - 604 59 30 -0.834 -12.8554232307 1.81228193171 27.811128393 # OT - 605 59 1 0.417 -12.0984729034 2.39816420833 27.811128393 # HT - 606 59 1 0.417 -13.6123735579 2.39816420833 27.811128393 # HT - 607 60 30 -0.834 -12.8554232307 -0.650923230659 30.2743335554 # OT - 608 60 1 0.417 -12.0984729034 -0.0650409540408 30.2743335554 # HT - 609 60 1 0.417 -13.6123735579 -0.0650409540408 30.2743335554 # HT - 610 61 30 -0.834 -10.3922180683 1.81228193171 30.2743335554 # OT - 611 61 1 0.417 -9.63526774103 2.39816420833 30.2743335554 # HT - 612 61 1 0.417 -11.1491683956 2.39816420833 30.2743335554 # HT - 613 62 30 -0.834 -10.3922180683 -0.650923230659 32.7375387178 # OT - 614 62 1 0.417 -9.63526774103 -0.0650409540408 32.7375387178 # HT - 615 62 1 0.417 -11.1491683956 -0.0650409540408 32.7375387178 # HT - 616 63 30 -0.834 -12.8554232307 1.81228193171 32.7375387178 # OT - 617 63 1 0.417 -12.0984729034 2.39816420833 32.7375387178 # HT - 618 63 1 0.417 -13.6123735579 2.39816420833 32.7375387178 # HT - 619 64 30 -0.834 -12.8554232307 4.27548709408 -4.21053871777 # OT - 620 64 1 0.417 -12.0984729034 4.8613693707 -4.21053871777 # HT - 621 64 1 0.417 -13.6123735579 4.8613693707 -4.21053871777 # HT - 622 65 30 -0.834 -10.3922180683 6.73869225645 -4.21053871777 # OT - 623 65 1 0.417 -9.63526774103 7.32457453307 -4.21053871777 # HT - 624 65 1 0.417 -11.1491683956 7.32457453307 -4.21053871777 # HT - 625 66 30 -0.834 -10.3922180683 4.27548709408 -1.7473335554 # OT - 626 66 1 0.417 -9.63526774103 4.8613693707 -1.7473335554 # HT - 627 66 1 0.417 -11.1491683956 4.8613693707 -1.7473335554 # HT - 628 67 30 -0.834 -12.8554232307 6.73869225645 -1.7473335554 # OT - 629 67 1 0.417 -12.0984729034 7.32457453307 -1.7473335554 # HT - 630 67 1 0.417 -13.6123735579 7.32457453307 -1.7473335554 # HT - 631 68 30 -0.834 -12.8554232307 4.27548709408 0.715871606972 # OT - 632 68 1 0.417 -12.0984729034 4.8613693707 0.715871606972 # HT - 633 68 1 0.417 -13.6123735579 4.8613693707 0.715871606972 # HT - 634 69 30 -0.834 -10.3922180683 6.73869225645 0.715871606972 # OT - 635 69 1 0.417 -9.63526774103 7.32457453307 0.715871606972 # HT - 636 69 1 0.417 -11.1491683956 7.32457453307 0.715871606972 # HT - 637 70 30 -0.834 -10.3922180683 4.27548709408 3.17907676934 # OT - 638 70 1 0.417 -9.63526774103 4.8613693707 3.17907676934 # HT - 639 70 1 0.417 -11.1491683956 4.8613693707 3.17907676934 # HT - 640 71 30 -0.834 -12.8554232307 6.73869225645 3.17907676934 # OT - 641 71 1 0.417 -12.0984729034 7.32457453307 3.17907676934 # HT - 642 71 1 0.417 -13.6123735579 7.32457453307 3.17907676934 # HT - 643 72 30 -0.834 -12.8554232307 4.27548709408 5.64228193171 # OT - 644 72 1 0.417 -12.0984729034 4.8613693707 5.64228193171 # HT - 645 72 1 0.417 -13.6123735579 4.8613693707 5.64228193171 # HT - 646 73 30 -0.834 -12.8554232307 6.73869225645 13.0318974188 # OT - 647 73 1 0.417 -12.0984729034 7.32457453307 13.0318974188 # HT - 648 73 1 0.417 -13.6123735579 7.32457453307 13.0318974188 # HT - 649 74 30 -0.834 -12.8554232307 4.27548709408 15.4951025812 # OT - 650 74 1 0.417 -12.0984729034 4.8613693707 15.4951025812 # HT - 651 74 1 0.417 -13.6123735579 4.8613693707 15.4951025812 # HT - 652 75 30 -0.834 -10.3922180683 4.27548709408 17.9583077436 # OT - 653 75 1 0.417 -9.63526774103 4.8613693707 17.9583077436 # HT - 654 75 1 0.417 -11.1491683956 4.8613693707 17.9583077436 # HT - 655 76 30 -0.834 -12.8554232307 6.73869225645 17.9583077436 # OT - 656 76 1 0.417 -12.0984729034 7.32457453307 17.9583077436 # HT - 657 76 1 0.417 -13.6123735579 7.32457453307 17.9583077436 # HT - 658 77 30 -0.834 -12.8554232307 4.27548709408 20.4215129059 # OT - 659 77 1 0.417 -12.0984729034 4.8613693707 20.4215129059 # HT - 660 77 1 0.417 -13.6123735579 4.8613693707 20.4215129059 # HT - 661 78 30 -0.834 -10.3922180683 6.73869225645 20.4215129059 # OT - 662 78 1 0.417 -9.63526774103 7.32457453307 20.4215129059 # HT - 663 78 1 0.417 -11.1491683956 7.32457453307 20.4215129059 # HT - 664 79 30 -0.834 -10.3922180683 4.27548709408 22.8847180683 # OT - 665 79 1 0.417 -9.63526774103 4.8613693707 22.8847180683 # HT - 666 79 1 0.417 -11.1491683956 4.8613693707 22.8847180683 # HT - 667 80 30 -0.834 -12.8554232307 6.73869225645 22.8847180683 # OT - 668 80 1 0.417 -12.0984729034 7.32457453307 22.8847180683 # HT - 669 80 1 0.417 -13.6123735579 7.32457453307 22.8847180683 # HT - 670 81 30 -0.834 -12.8554232307 4.27548709408 25.3479232307 # OT - 671 81 1 0.417 -12.0984729034 4.8613693707 25.3479232307 # HT - 672 81 1 0.417 -13.6123735579 4.8613693707 25.3479232307 # HT - 673 82 30 -0.834 -10.3922180683 6.73869225645 25.3479232307 # OT - 674 82 1 0.417 -9.63526774103 7.32457453307 25.3479232307 # HT - 675 82 1 0.417 -11.1491683956 7.32457453307 25.3479232307 # HT - 676 83 30 -0.834 -10.3922180683 4.27548709408 27.811128393 # OT - 677 83 1 0.417 -9.63526774103 4.8613693707 27.811128393 # HT - 678 83 1 0.417 -11.1491683956 4.8613693707 27.811128393 # HT - 679 84 30 -0.834 -12.8554232307 6.73869225645 27.811128393 # OT - 680 84 1 0.417 -12.0984729034 7.32457453307 27.811128393 # HT - 681 84 1 0.417 -13.6123735579 7.32457453307 27.811128393 # HT - 682 85 30 -0.834 -12.8554232307 4.27548709408 30.2743335554 # OT - 683 85 1 0.417 -12.0984729034 4.8613693707 30.2743335554 # HT - 684 85 1 0.417 -13.6123735579 4.8613693707 30.2743335554 # HT - 685 86 30 -0.834 -10.3922180683 6.73869225645 30.2743335554 # OT - 686 86 1 0.417 -9.63526774103 7.32457453307 30.2743335554 # HT - 687 86 1 0.417 -11.1491683956 7.32457453307 30.2743335554 # HT - 688 87 30 -0.834 -10.3922180683 4.27548709408 32.7375387178 # OT - 689 87 1 0.417 -9.63526774103 4.8613693707 32.7375387178 # HT - 690 87 1 0.417 -11.1491683956 4.8613693707 32.7375387178 # HT - 691 88 30 -0.834 -12.8554232307 6.73869225645 32.7375387178 # OT - 692 88 1 0.417 -12.0984729034 7.32457453307 32.7375387178 # HT - 693 88 1 0.417 -13.6123735579 7.32457453307 32.7375387178 # HT + 591 54 30 -0.834 -10.3922180683 -0.650923230659 22.8847180683 # OT + 592 54 1 0.417 -9.63526774103 -0.0650409540408 22.8847180683 # HT + 593 54 1 0.417 -11.1491683956 -0.0650409540408 22.8847180683 # 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HT - 1142 241 1 0.417 -1.29634774608 -0.0650409540408 22.8847180683 # HT - 1143 242 30 -0.834 -3.00260258118 1.81228193171 22.8847180683 # OT - 1144 242 1 0.417 -2.24565225392 2.39816420833 22.8847180683 # HT - 1145 242 1 0.417 -3.75955290845 2.39816420833 22.8847180683 # HT - 1146 243 30 -0.834 -3.00260258118 -0.650923230659 25.3479232307 # OT - 1147 243 1 0.417 -2.24565225392 -0.0650409540408 25.3479232307 # HT - 1148 243 1 0.417 -3.75955290845 -0.0650409540408 25.3479232307 # HT - 1149 244 30 -0.834 -0.539397418816 1.81228193171 25.3479232307 # OT - 1150 244 1 0.417 0.217552908448 2.39816420833 25.3479232307 # HT - 1151 244 1 0.417 -1.29634774608 2.39816420833 25.3479232307 # HT - 1152 245 30 -0.834 -0.539397418816 -0.650923230659 27.811128393 # OT - 1153 245 1 0.417 0.217552908448 -0.0650409540408 27.811128393 # HT - 1154 245 1 0.417 -1.29634774608 -0.0650409540408 27.811128393 # HT - 1155 246 30 -0.834 -3.00260258118 1.81228193171 27.811128393 # OT - 1156 246 1 0.417 -2.24565225392 2.39816420833 27.811128393 # HT - 1157 246 1 0.417 -3.75955290845 2.39816420833 27.811128393 # HT - 1158 247 30 -0.834 -3.00260258118 -0.650923230659 30.2743335554 # OT - 1159 247 1 0.417 -2.24565225392 -0.0650409540408 30.2743335554 # HT - 1160 247 1 0.417 -3.75955290845 -0.0650409540408 30.2743335554 # HT - 1161 248 30 -0.834 -0.539397418816 1.81228193171 30.2743335554 # OT - 1162 248 1 0.417 0.217552908448 2.39816420833 30.2743335554 # HT - 1163 248 1 0.417 -1.29634774608 2.39816420833 30.2743335554 # HT - 1164 249 30 -0.834 -0.539397418816 -0.650923230659 32.7375387178 # OT - 1165 249 1 0.417 0.217552908448 -0.0650409540408 32.7375387178 # HT - 1166 249 1 0.417 -1.29634774608 -0.0650409540408 32.7375387178 # HT - 1167 250 30 -0.834 -3.00260258118 1.81228193171 32.7375387178 # OT - 1168 250 1 0.417 -2.24565225392 2.39816420833 32.7375387178 # HT - 1169 250 1 0.417 -3.75955290845 2.39816420833 32.7375387178 # HT - 1170 251 30 -0.834 -3.00260258118 4.27548709408 -4.21053871777 # OT - 1171 251 1 0.417 -2.24565225392 4.8613693707 -4.21053871777 # HT - 1172 251 1 0.417 -3.75955290845 4.8613693707 -4.21053871777 # HT - 1173 252 30 -0.834 -0.539397418816 6.73869225645 -4.21053871777 # OT - 1174 252 1 0.417 0.217552908448 7.32457453307 -4.21053871777 # HT - 1175 252 1 0.417 -1.29634774608 7.32457453307 -4.21053871777 # HT - 1176 253 30 -0.834 -3.00260258118 4.27548709408 0.715871606972 # OT - 1177 253 1 0.417 -2.24565225392 4.8613693707 0.715871606972 # HT - 1178 253 1 0.417 -3.75955290845 4.8613693707 0.715871606972 # HT - 1179 254 30 -0.834 -3.00260258118 4.27548709408 5.64228193171 # OT - 1180 254 1 0.417 -2.24565225392 4.8613693707 5.64228193171 # HT - 1181 254 1 0.417 -3.75955290845 4.8613693707 5.64228193171 # HT - 1182 255 30 -0.834 -0.539397418816 4.27548709408 8.10548709408 # OT - 1183 255 1 0.417 0.217552908448 4.8613693707 8.10548709408 # HT - 1184 255 1 0.417 -1.29634774608 4.8613693707 8.10548709408 # HT - 1185 256 30 -0.834 -3.00260258118 4.27548709408 10.5686922564 # OT - 1186 256 1 0.417 -2.24565225392 4.8613693707 10.5686922564 # HT - 1187 256 1 0.417 -3.75955290845 4.8613693707 10.5686922564 # HT - 1188 257 30 -0.834 -0.539397418816 4.27548709408 13.0318974188 # OT - 1189 257 1 0.417 0.217552908448 4.8613693707 13.0318974188 # HT - 1190 257 1 0.417 -1.29634774608 4.8613693707 13.0318974188 # HT - 1191 258 30 -0.834 -0.539397418816 4.27548709408 27.811128393 # OT - 1192 258 1 0.417 0.217552908448 4.8613693707 27.811128393 # HT - 1193 258 1 0.417 -1.29634774608 4.8613693707 27.811128393 # HT - 1194 259 30 -0.834 -3.00260258118 4.27548709408 30.2743335554 # OT - 1195 259 1 0.417 -2.24565225392 4.8613693707 30.2743335554 # HT - 1196 259 1 0.417 -3.75955290845 4.8613693707 30.2743335554 # HT - 1197 260 30 -0.834 -0.539397418816 6.73869225645 30.2743335554 # OT - 1198 260 1 0.417 0.217552908448 7.32457453307 30.2743335554 # HT - 1199 260 1 0.417 -1.29634774608 7.32457453307 30.2743335554 # HT - 1200 261 30 -0.834 -0.539397418816 4.27548709408 32.7375387178 # OT - 1201 261 1 0.417 0.217552908448 4.8613693707 32.7375387178 # HT - 1202 261 1 0.417 -1.29634774608 4.8613693707 32.7375387178 # HT - 1203 262 30 -0.834 -3.00260258118 6.73869225645 32.7375387178 # OT - 1204 262 1 0.417 -2.24565225392 7.32457453307 32.7375387178 # HT - 1205 262 1 0.417 -3.75955290845 7.32457453307 32.7375387178 # HT - 1206 263 30 -0.834 -0.539397418816 9.20189741882 32.7375387178 # OT - 1207 263 1 0.417 0.217552908448 9.78777969543 32.7375387178 # HT - 1208 263 1 0.417 -1.29634774608 9.78777969543 32.7375387178 # HT - 1209 264 30 -0.834 -0.539397418816 21.5179232307 -4.21053871777 # OT - 1210 264 1 0.417 0.217552908448 22.1038055073 -4.21053871777 # HT - 1211 264 1 0.417 -1.29634774608 22.1038055073 -4.21053871777 # HT - 1212 265 30 -0.834 -3.00260258118 21.5179232307 -1.7473335554 # OT - 1213 265 1 0.417 -2.24565225392 22.1038055073 -1.7473335554 # HT - 1214 265 1 0.417 -3.75955290845 22.1038055073 -1.7473335554 # HT - 1215 266 30 -0.834 -0.539397418816 21.5179232307 0.715871606972 # OT - 1216 266 1 0.417 0.217552908448 22.1038055073 0.715871606972 # HT - 1217 266 1 0.417 -1.29634774608 22.1038055073 0.715871606972 # HT - 1218 267 30 -0.834 -0.539397418816 19.0547180683 3.17907676934 # OT - 1219 267 1 0.417 0.217552908448 19.6406003449 3.17907676934 # HT - 1220 267 1 0.417 -1.29634774608 19.6406003449 3.17907676934 # HT - 1221 268 30 -0.834 -3.00260258118 21.5179232307 3.17907676934 # OT - 1222 268 1 0.417 -2.24565225392 22.1038055073 3.17907676934 # HT - 1223 268 1 0.417 -3.75955290845 22.1038055073 3.17907676934 # HT - 1224 269 30 -0.834 -3.00260258118 19.0547180683 5.64228193171 # OT - 1225 269 1 0.417 -2.24565225392 19.6406003449 5.64228193171 # HT - 1226 269 1 0.417 -3.75955290845 19.6406003449 5.64228193171 # HT - 1227 270 30 -0.834 -0.539397418816 21.5179232307 5.64228193171 # OT - 1228 270 1 0.417 0.217552908448 22.1038055073 5.64228193171 # HT - 1229 270 1 0.417 -1.29634774608 22.1038055073 5.64228193171 # HT - 1230 271 30 -0.834 -0.539397418816 21.5179232307 15.4951025812 # OT - 1231 271 1 0.417 0.217552908448 22.1038055073 15.4951025812 # HT - 1232 271 1 0.417 -1.29634774608 22.1038055073 15.4951025812 # HT - 1233 272 30 -0.834 -3.00260258118 21.5179232307 17.9583077436 # OT - 1234 272 1 0.417 -2.24565225392 22.1038055073 17.9583077436 # HT - 1235 272 1 0.417 -3.75955290845 22.1038055073 17.9583077436 # HT - 1236 273 30 -0.834 -0.539397418816 21.5179232307 20.4215129059 # OT - 1237 273 1 0.417 0.217552908448 22.1038055073 20.4215129059 # HT - 1238 273 1 0.417 -1.29634774608 22.1038055073 20.4215129059 # HT - 1239 274 30 -0.834 -0.539397418816 19.0547180683 22.8847180683 # OT - 1240 274 1 0.417 0.217552908448 19.6406003449 22.8847180683 # HT - 1241 274 1 0.417 -1.29634774608 19.6406003449 22.8847180683 # HT - 1242 275 30 -0.834 -3.00260258118 21.5179232307 22.8847180683 # OT - 1243 275 1 0.417 -2.24565225392 22.1038055073 22.8847180683 # HT - 1244 275 1 0.417 -3.75955290845 22.1038055073 22.8847180683 # HT - 1245 276 30 -0.834 -0.539397418816 21.5179232307 25.3479232307 # OT - 1246 276 1 0.417 0.217552908448 22.1038055073 25.3479232307 # HT - 1247 276 1 0.417 -1.29634774608 22.1038055073 25.3479232307 # HT - 1248 277 30 -0.834 -0.539397418816 19.0547180683 27.811128393 # OT - 1249 277 1 0.417 0.217552908448 19.6406003449 27.811128393 # HT - 1250 277 1 0.417 -1.29634774608 19.6406003449 27.811128393 # HT - 1251 278 30 -0.834 -3.00260258118 21.5179232307 27.811128393 # OT - 1252 278 1 0.417 -2.24565225392 22.1038055073 27.811128393 # HT - 1253 278 1 0.417 -3.75955290845 22.1038055073 27.811128393 # HT - 1254 279 30 -0.834 -3.00260258118 19.0547180683 30.2743335554 # OT - 1255 279 1 0.417 -2.24565225392 19.6406003449 30.2743335554 # HT - 1256 279 1 0.417 -3.75955290845 19.6406003449 30.2743335554 # HT - 1257 280 30 -0.834 -0.539397418816 21.5179232307 30.2743335554 # OT - 1258 280 1 0.417 0.217552908448 22.1038055073 30.2743335554 # HT - 1259 280 1 0.417 -1.29634774608 22.1038055073 30.2743335554 # HT - 1260 281 38 1 -0.539397418816 19.0547180683 32.7375387178 # SOD - 1261 282 30 -0.834 -3.00260258118 21.5179232307 32.7375387178 # OT - 1262 282 1 0.417 -2.24565225392 22.1038055073 32.7375387178 # HT - 1263 282 1 0.417 -3.75955290845 22.1038055073 32.7375387178 # HT - 1264 283 30 -0.834 1.92380774355 -0.650923230659 -4.21053871777 # OT - 1265 283 1 0.417 2.68075807082 -0.0650409540408 -4.21053871777 # HT - 1266 283 1 0.417 1.16685741629 -0.0650409540408 -4.21053871777 # HT - 1267 284 30 -0.834 1.92380774355 1.81228193171 3.17907676934 # OT - 1268 284 1 0.417 2.68075807082 2.39816420833 3.17907676934 # HT - 1269 284 1 0.417 1.16685741629 2.39816420833 3.17907676934 # HT - 1270 285 30 -0.834 1.92380774355 -0.650923230659 5.64228193171 # OT - 1271 285 1 0.417 2.68075807082 -0.0650409540408 5.64228193171 # HT - 1272 285 1 0.417 1.16685741629 -0.0650409540408 5.64228193171 # HT - 1273 286 30 -0.834 4.38701290592 1.81228193171 5.64228193171 # OT - 1274 286 1 0.417 5.14396323319 2.39816420833 5.64228193171 # HT - 1275 286 1 0.417 3.63006257866 2.39816420833 5.64228193171 # HT - 1276 287 30 -0.834 4.38701290592 -0.650923230659 8.10548709408 # OT - 1277 287 1 0.417 5.14396323319 -0.0650409540408 8.10548709408 # HT - 1278 287 1 0.417 3.63006257866 -0.0650409540408 8.10548709408 # HT - 1279 288 30 -0.834 1.92380774355 1.81228193171 8.10548709408 # OT - 1280 288 1 0.417 2.68075807082 2.39816420833 8.10548709408 # HT - 1281 288 1 0.417 1.16685741629 2.39816420833 8.10548709408 # HT - 1282 289 30 -0.834 1.92380774355 -0.650923230659 10.5686922564 # OT - 1283 289 1 0.417 2.68075807082 -0.0650409540408 10.5686922564 # HT - 1284 289 1 0.417 1.16685741629 -0.0650409540408 10.5686922564 # HT - 1285 290 30 -0.834 4.38701290592 1.81228193171 10.5686922564 # OT - 1286 290 1 0.417 5.14396323319 2.39816420833 10.5686922564 # HT - 1287 290 1 0.417 3.63006257866 2.39816420833 10.5686922564 # HT - 1288 291 30 -0.834 4.38701290592 -0.650923230659 13.0318974188 # OT - 1289 291 1 0.417 5.14396323319 -0.0650409540408 13.0318974188 # HT - 1290 291 1 0.417 3.63006257866 -0.0650409540408 13.0318974188 # HT - 1291 292 30 -0.834 1.92380774355 1.81228193171 13.0318974188 # OT - 1292 292 1 0.417 2.68075807082 2.39816420833 13.0318974188 # HT - 1293 292 1 0.417 1.16685741629 2.39816420833 13.0318974188 # HT - 1294 293 30 -0.834 1.92380774355 -0.650923230659 15.4951025812 # OT - 1295 293 1 0.417 2.68075807082 -0.0650409540408 15.4951025812 # HT - 1296 293 1 0.417 1.16685741629 -0.0650409540408 15.4951025812 # HT - 1297 294 30 -0.834 4.38701290592 1.81228193171 15.4951025812 # OT - 1298 294 1 0.417 5.14396323319 2.39816420833 15.4951025812 # HT - 1299 294 1 0.417 3.63006257866 2.39816420833 15.4951025812 # HT - 1300 295 30 -0.834 4.38701290592 -0.650923230659 17.9583077436 # OT - 1301 295 1 0.417 5.14396323319 -0.0650409540408 17.9583077436 # HT - 1302 295 1 0.417 3.63006257866 -0.0650409540408 17.9583077436 # HT - 1303 296 30 -0.834 1.92380774355 -0.650923230659 20.4215129059 # OT - 1304 296 1 0.417 2.68075807082 -0.0650409540408 20.4215129059 # HT - 1305 296 1 0.417 1.16685741629 -0.0650409540408 20.4215129059 # HT - 1306 297 30 -0.834 4.38701290592 1.81228193171 20.4215129059 # OT - 1307 297 1 0.417 5.14396323319 2.39816420833 20.4215129059 # HT - 1308 297 1 0.417 3.63006257866 2.39816420833 20.4215129059 # HT - 1309 298 30 -0.834 4.38701290592 -0.650923230659 22.8847180683 # OT - 1310 298 1 0.417 5.14396323319 -0.0650409540408 22.8847180683 # HT - 1311 298 1 0.417 3.63006257866 -0.0650409540408 22.8847180683 # HT - 1312 299 38 1 1.92380774355 1.81228193171 22.8847180683 # SOD - 1313 300 30 -0.834 1.92380774355 -0.650923230659 25.3479232307 # OT - 1314 300 1 0.417 2.68075807082 -0.0650409540408 25.3479232307 # HT - 1315 300 1 0.417 1.16685741629 -0.0650409540408 25.3479232307 # HT - 1316 301 30 -0.834 4.38701290592 1.81228193171 25.3479232307 # OT - 1317 301 1 0.417 5.14396323319 2.39816420833 25.3479232307 # HT - 1318 301 1 0.417 3.63006257866 2.39816420833 25.3479232307 # HT - 1319 302 30 -0.834 4.38701290592 -0.650923230659 27.811128393 # OT - 1320 302 1 0.417 5.14396323319 -0.0650409540408 27.811128393 # HT - 1321 302 1 0.417 3.63006257866 -0.0650409540408 27.811128393 # HT - 1322 303 30 -0.834 1.92380774355 1.81228193171 27.811128393 # OT - 1323 303 1 0.417 2.68075807082 2.39816420833 27.811128393 # HT - 1324 303 1 0.417 1.16685741629 2.39816420833 27.811128393 # HT - 1325 304 30 -0.834 1.92380774355 -0.650923230659 30.2743335554 # OT - 1326 304 1 0.417 2.68075807082 -0.0650409540408 30.2743335554 # HT - 1327 304 1 0.417 1.16685741629 -0.0650409540408 30.2743335554 # HT - 1328 305 30 -0.834 4.38701290592 1.81228193171 30.2743335554 # OT - 1329 305 1 0.417 5.14396323319 2.39816420833 30.2743335554 # HT - 1330 305 1 0.417 3.63006257866 2.39816420833 30.2743335554 # HT - 1331 306 30 -0.834 4.38701290592 -0.650923230659 32.7375387178 # OT - 1332 306 1 0.417 5.14396323319 -0.0650409540408 32.7375387178 # HT - 1333 306 1 0.417 3.63006257866 -0.0650409540408 32.7375387178 # HT - 1334 307 30 -0.834 1.92380774355 1.81228193171 32.7375387178 # OT - 1335 307 1 0.417 2.68075807082 2.39816420833 32.7375387178 # HT - 1336 307 1 0.417 1.16685741629 2.39816420833 32.7375387178 # HT - 1337 308 30 -0.834 1.92380774355 4.27548709408 -4.21053871777 # OT - 1338 308 1 0.417 2.68075807082 4.8613693707 -4.21053871777 # HT - 1339 308 1 0.417 1.16685741629 4.8613693707 -4.21053871777 # HT - 1340 309 30 -0.834 4.38701290592 6.73869225645 -4.21053871777 # OT - 1341 309 1 0.417 5.14396323319 7.32457453307 -4.21053871777 # HT - 1342 309 1 0.417 3.63006257866 7.32457453307 -4.21053871777 # HT - 1343 310 30 -0.834 4.38701290592 4.27548709408 8.10548709408 # OT - 1344 310 1 0.417 5.14396323319 4.8613693707 8.10548709408 # HT - 1345 310 1 0.417 3.63006257866 4.8613693707 8.10548709408 # HT - 1346 311 30 -0.834 1.92380774355 6.73869225645 8.10548709408 # OT - 1347 311 1 0.417 2.68075807082 7.32457453307 8.10548709408 # HT - 1348 311 1 0.417 1.16685741629 7.32457453307 8.10548709408 # HT - 1349 312 30 -0.834 1.92380774355 4.27548709408 10.5686922564 # OT - 1350 312 1 0.417 2.68075807082 4.8613693707 10.5686922564 # HT - 1351 312 1 0.417 1.16685741629 4.8613693707 10.5686922564 # HT - 1352 313 30 -0.834 4.38701290592 6.73869225645 10.5686922564 # OT - 1353 313 1 0.417 5.14396323319 7.32457453307 10.5686922564 # HT - 1354 313 1 0.417 3.63006257866 7.32457453307 10.5686922564 # HT - 1355 314 30 -0.834 4.38701290592 4.27548709408 13.0318974188 # OT - 1356 314 1 0.417 5.14396323319 4.8613693707 13.0318974188 # HT - 1357 314 1 0.417 3.63006257866 4.8613693707 13.0318974188 # HT - 1358 315 30 -0.834 1.92380774355 6.73869225645 13.0318974188 # OT - 1359 315 1 0.417 2.68075807082 7.32457453307 13.0318974188 # HT - 1360 315 1 0.417 1.16685741629 7.32457453307 13.0318974188 # HT - 1361 316 30 -0.834 1.92380774355 4.27548709408 15.4951025812 # OT - 1362 316 1 0.417 2.68075807082 4.8613693707 15.4951025812 # HT - 1363 316 1 0.417 1.16685741629 4.8613693707 15.4951025812 # HT - 1364 317 30 -0.834 4.38701290592 6.73869225645 15.4951025812 # OT - 1365 317 1 0.417 5.14396323319 7.32457453307 15.4951025812 # HT - 1366 317 1 0.417 3.63006257866 7.32457453307 15.4951025812 # HT - 1367 318 30 -0.834 4.38701290592 4.27548709408 17.9583077436 # OT - 1368 318 1 0.417 5.14396323319 4.8613693707 17.9583077436 # HT - 1369 318 1 0.417 3.63006257866 4.8613693707 17.9583077436 # HT - 1370 319 30 -0.834 4.38701290592 6.73869225645 20.4215129059 # OT - 1371 319 1 0.417 5.14396323319 7.32457453307 20.4215129059 # HT - 1372 319 1 0.417 3.63006257866 7.32457453307 20.4215129059 # HT - 1373 320 30 -0.834 4.38701290592 4.27548709408 22.8847180683 # OT - 1374 320 1 0.417 5.14396323319 4.8613693707 22.8847180683 # HT - 1375 320 1 0.417 3.63006257866 4.8613693707 22.8847180683 # HT - 1376 321 30 -0.834 1.92380774355 4.27548709408 25.3479232307 # OT - 1377 321 1 0.417 2.68075807082 4.8613693707 25.3479232307 # HT - 1378 321 1 0.417 1.16685741629 4.8613693707 25.3479232307 # HT - 1379 322 30 -0.834 4.38701290592 6.73869225645 25.3479232307 # OT - 1380 322 1 0.417 5.14396323319 7.32457453307 25.3479232307 # HT - 1381 322 1 0.417 3.63006257866 7.32457453307 25.3479232307 # HT - 1382 323 30 -0.834 4.38701290592 4.27548709408 27.811128393 # OT - 1383 323 1 0.417 5.14396323319 4.8613693707 27.811128393 # HT - 1384 323 1 0.417 3.63006257866 4.8613693707 27.811128393 # HT - 1385 324 30 -0.834 1.92380774355 6.73869225645 27.811128393 # OT - 1386 324 1 0.417 2.68075807082 7.32457453307 27.811128393 # HT - 1387 324 1 0.417 1.16685741629 7.32457453307 27.811128393 # HT - 1388 325 30 -0.834 1.92380774355 4.27548709408 30.2743335554 # OT - 1389 325 1 0.417 2.68075807082 4.8613693707 30.2743335554 # HT - 1390 325 1 0.417 1.16685741629 4.8613693707 30.2743335554 # HT - 1391 326 30 -0.834 4.38701290592 6.73869225645 30.2743335554 # OT - 1392 326 1 0.417 5.14396323319 7.32457453307 30.2743335554 # HT - 1393 326 1 0.417 3.63006257866 7.32457453307 30.2743335554 # HT - 1394 327 30 -0.834 4.38701290592 4.27548709408 32.7375387178 # OT - 1395 327 1 0.417 5.14396323319 4.8613693707 32.7375387178 # HT - 1396 327 1 0.417 3.63006257866 4.8613693707 32.7375387178 # HT - 1397 328 30 -0.834 1.92380774355 6.73869225645 32.7375387178 # OT - 1398 328 1 0.417 2.68075807082 7.32457453307 32.7375387178 # HT - 1399 328 1 0.417 1.16685741629 7.32457453307 32.7375387178 # HT - 1400 329 30 -0.834 1.92380774355 9.20189741882 -4.21053871777 # OT - 1401 329 1 0.417 2.68075807082 9.78777969543 -4.21053871777 # HT - 1402 329 1 0.417 1.16685741629 9.78777969543 -4.21053871777 # HT - 1403 330 30 -0.834 4.38701290592 11.6651025812 -4.21053871777 # OT - 1404 330 1 0.417 5.14396323319 12.2509848578 -4.21053871777 # HT - 1405 330 1 0.417 3.63006257866 12.2509848578 -4.21053871777 # HT - 1406 331 30 -0.834 4.38701290592 9.20189741882 13.0318974188 # OT - 1407 331 1 0.417 5.14396323319 9.78777969543 13.0318974188 # HT - 1408 331 1 0.417 3.63006257866 9.78777969543 13.0318974188 # HT - 1409 332 30 -0.834 4.38701290592 11.6651025812 15.4951025812 # OT - 1410 332 1 0.417 5.14396323319 12.2509848578 15.4951025812 # HT - 1411 332 1 0.417 3.63006257866 12.2509848578 15.4951025812 # HT - 1412 333 30 -0.834 4.38701290592 9.20189741882 17.9583077436 # OT - 1413 333 1 0.417 5.14396323319 9.78777969543 17.9583077436 # HT - 1414 333 1 0.417 3.63006257866 9.78777969543 17.9583077436 # HT - 1415 334 30 -0.834 1.92380774355 11.6651025812 17.9583077436 # OT - 1416 334 1 0.417 2.68075807082 12.2509848578 17.9583077436 # HT - 1417 334 1 0.417 1.16685741629 12.2509848578 17.9583077436 # HT - 1418 335 30 -0.834 4.38701290592 11.6651025812 20.4215129059 # OT - 1419 335 1 0.417 5.14396323319 12.2509848578 20.4215129059 # HT - 1420 335 1 0.417 3.63006257866 12.2509848578 20.4215129059 # HT - 1421 336 30 -0.834 4.38701290592 9.20189741882 22.8847180683 # OT - 1422 336 1 0.417 5.14396323319 9.78777969543 22.8847180683 # HT - 1423 336 1 0.417 3.63006257866 9.78777969543 22.8847180683 # HT - 1424 337 30 -0.834 1.92380774355 11.6651025812 22.8847180683 # OT - 1425 337 1 0.417 2.68075807082 12.2509848578 22.8847180683 # HT - 1426 337 1 0.417 1.16685741629 12.2509848578 22.8847180683 # HT - 1427 338 30 -0.834 4.38701290592 11.6651025812 25.3479232307 # OT - 1428 338 1 0.417 5.14396323319 12.2509848578 25.3479232307 # HT - 1429 338 1 0.417 3.63006257866 12.2509848578 25.3479232307 # HT - 1430 339 30 -0.834 4.38701290592 9.20189741882 27.811128393 # OT - 1431 339 1 0.417 5.14396323319 9.78777969543 27.811128393 # HT - 1432 339 1 0.417 3.63006257866 9.78777969543 27.811128393 # HT - 1433 340 30 -0.834 1.92380774355 9.20189741882 30.2743335554 # OT - 1434 340 1 0.417 2.68075807082 9.78777969543 30.2743335554 # HT - 1435 340 1 0.417 1.16685741629 9.78777969543 30.2743335554 # HT - 1436 341 30 -0.834 4.38701290592 11.6651025812 30.2743335554 # OT - 1437 341 1 0.417 5.14396323319 12.2509848578 30.2743335554 # HT - 1438 341 1 0.417 3.63006257866 12.2509848578 30.2743335554 # HT - 1439 342 30 -0.834 4.38701290592 9.20189741882 32.7375387178 # OT - 1440 342 1 0.417 5.14396323319 9.78777969543 32.7375387178 # HT - 1441 342 1 0.417 3.63006257866 9.78777969543 32.7375387178 # HT - 1442 343 30 -0.834 1.92380774355 11.6651025812 32.7375387178 # OT - 1443 343 1 0.417 2.68075807082 12.2509848578 32.7375387178 # HT - 1444 343 1 0.417 1.16685741629 12.2509848578 32.7375387178 # HT - 1445 344 38 1 4.38701290592 16.5915129059 -4.21053871777 # SOD - 1446 345 30 -0.834 4.38701290592 14.1283077436 -1.7473335554 # OT - 1447 345 1 0.417 5.14396323319 14.7141900202 -1.7473335554 # HT - 1448 345 1 0.417 3.63006257866 14.7141900202 -1.7473335554 # HT - 1449 346 30 -0.834 4.38701290592 16.5915129059 0.715871606972 # OT - 1450 346 1 0.417 5.14396323319 17.1773951825 0.715871606972 # HT - 1451 346 1 0.417 3.63006257866 17.1773951825 0.715871606972 # HT - 1452 347 30 -0.834 1.92380774355 16.5915129059 3.17907676934 # OT - 1453 347 1 0.417 2.68075807082 17.1773951825 3.17907676934 # HT - 1454 347 1 0.417 1.16685741629 17.1773951825 3.17907676934 # HT - 1455 348 30 -0.834 4.38701290592 16.5915129059 15.4951025812 # OT - 1456 348 1 0.417 5.14396323319 17.1773951825 15.4951025812 # HT - 1457 348 1 0.417 3.63006257866 17.1773951825 15.4951025812 # HT - 1458 349 30 -0.834 4.38701290592 14.1283077436 17.9583077436 # OT - 1459 349 1 0.417 5.14396323319 14.7141900202 17.9583077436 # HT - 1460 349 1 0.417 3.63006257866 14.7141900202 17.9583077436 # HT - 1461 350 30 -0.834 1.92380774355 16.5915129059 17.9583077436 # OT - 1462 350 1 0.417 2.68075807082 17.1773951825 17.9583077436 # HT - 1463 350 1 0.417 1.16685741629 17.1773951825 17.9583077436 # HT - 1464 351 30 -0.834 1.92380774355 14.1283077436 20.4215129059 # OT - 1465 351 1 0.417 2.68075807082 14.7141900202 20.4215129059 # HT - 1466 351 1 0.417 1.16685741629 14.7141900202 20.4215129059 # HT - 1467 352 30 -0.834 4.38701290592 16.5915129059 20.4215129059 # OT - 1468 352 1 0.417 5.14396323319 17.1773951825 20.4215129059 # HT - 1469 352 1 0.417 3.63006257866 17.1773951825 20.4215129059 # HT - 1470 353 30 -0.834 4.38701290592 14.1283077436 22.8847180683 # OT - 1471 353 1 0.417 5.14396323319 14.7141900202 22.8847180683 # HT - 1472 353 1 0.417 3.63006257866 14.7141900202 22.8847180683 # HT - 1473 354 30 -0.834 1.92380774355 16.5915129059 22.8847180683 # OT - 1474 354 1 0.417 2.68075807082 17.1773951825 22.8847180683 # HT - 1475 354 1 0.417 1.16685741629 17.1773951825 22.8847180683 # HT - 1476 355 30 -0.834 4.38701290592 16.5915129059 25.3479232307 # OT - 1477 355 1 0.417 5.14396323319 17.1773951825 25.3479232307 # HT - 1478 355 1 0.417 3.63006257866 17.1773951825 25.3479232307 # HT - 1479 356 30 -0.834 4.38701290592 14.1283077436 27.811128393 # OT - 1480 356 1 0.417 5.14396323319 14.7141900202 27.811128393 # HT - 1481 356 1 0.417 3.63006257866 14.7141900202 27.811128393 # HT - 1482 357 30 -0.834 1.92380774355 16.5915129059 27.811128393 # OT - 1483 357 1 0.417 2.68075807082 17.1773951825 27.811128393 # HT - 1484 357 1 0.417 1.16685741629 17.1773951825 27.811128393 # HT - 1485 358 30 -0.834 1.92380774355 14.1283077436 30.2743335554 # OT - 1486 358 1 0.417 2.68075807082 14.7141900202 30.2743335554 # HT - 1487 358 1 0.417 1.16685741629 14.7141900202 30.2743335554 # HT - 1488 359 30 -0.834 4.38701290592 16.5915129059 30.2743335554 # OT - 1489 359 1 0.417 5.14396323319 17.1773951825 30.2743335554 # HT - 1490 359 1 0.417 3.63006257866 17.1773951825 30.2743335554 # HT - 1491 360 30 -0.834 4.38701290592 14.1283077436 32.7375387178 # OT - 1492 360 1 0.417 5.14396323319 14.7141900202 32.7375387178 # HT - 1493 360 1 0.417 3.63006257866 14.7141900202 32.7375387178 # HT - 1494 361 30 -0.834 1.92380774355 16.5915129059 32.7375387178 # OT - 1495 361 1 0.417 2.68075807082 17.1773951825 32.7375387178 # HT - 1496 361 1 0.417 1.16685741629 17.1773951825 32.7375387178 # HT - 1497 362 30 -0.834 4.38701290592 21.5179232307 -4.21053871777 # OT - 1498 362 1 0.417 5.14396323319 22.1038055073 -4.21053871777 # HT - 1499 362 1 0.417 3.63006257866 22.1038055073 -4.21053871777 # HT - 1500 363 38 1 4.38701290592 19.0547180683 -1.7473335554 # SOD - 1501 364 30 -0.834 1.92380774355 21.5179232307 -1.7473335554 # OT - 1502 364 1 0.417 2.68075807082 22.1038055073 -1.7473335554 # HT - 1503 364 1 0.417 1.16685741629 22.1038055073 -1.7473335554 # HT - 1504 365 30 -0.834 1.92380774355 19.0547180683 0.715871606972 # OT - 1505 365 1 0.417 2.68075807082 19.6406003449 0.715871606972 # HT - 1506 365 1 0.417 1.16685741629 19.6406003449 0.715871606972 # HT - 1507 366 30 -0.834 4.38701290592 21.5179232307 0.715871606972 # OT - 1508 366 1 0.417 5.14396323319 22.1038055073 0.715871606972 # HT - 1509 366 1 0.417 3.63006257866 22.1038055073 0.715871606972 # HT - 1510 367 30 -0.834 4.38701290592 19.0547180683 3.17907676934 # OT - 1511 367 1 0.417 5.14396323319 19.6406003449 3.17907676934 # HT - 1512 367 1 0.417 3.63006257866 19.6406003449 3.17907676934 # HT - 1513 368 30 -0.834 1.92380774355 21.5179232307 3.17907676934 # OT - 1514 368 1 0.417 2.68075807082 22.1038055073 3.17907676934 # HT - 1515 368 1 0.417 1.16685741629 22.1038055073 3.17907676934 # HT - 1516 369 30 -0.834 4.38701290592 21.5179232307 5.64228193171 # OT - 1517 369 1 0.417 5.14396323319 22.1038055073 5.64228193171 # HT - 1518 369 1 0.417 3.63006257866 22.1038055073 5.64228193171 # HT - 1519 370 30 -0.834 4.38701290592 21.5179232307 10.5686922564 # OT - 1520 370 1 0.417 5.14396323319 22.1038055073 10.5686922564 # HT - 1521 370 1 0.417 3.63006257866 22.1038055073 10.5686922564 # HT - 1522 371 30 -0.834 4.38701290592 19.0547180683 13.0318974188 # OT - 1523 371 1 0.417 5.14396323319 19.6406003449 13.0318974188 # HT - 1524 371 1 0.417 3.63006257866 19.6406003449 13.0318974188 # HT - 1525 372 30 -0.834 1.92380774355 19.0547180683 15.4951025812 # OT - 1526 372 1 0.417 2.68075807082 19.6406003449 15.4951025812 # HT - 1527 372 1 0.417 1.16685741629 19.6406003449 15.4951025812 # HT - 1528 373 30 -0.834 4.38701290592 21.5179232307 15.4951025812 # OT - 1529 373 1 0.417 5.14396323319 22.1038055073 15.4951025812 # HT - 1530 373 1 0.417 3.63006257866 22.1038055073 15.4951025812 # HT - 1531 374 30 -0.834 4.38701290592 19.0547180683 17.9583077436 # OT - 1532 374 1 0.417 5.14396323319 19.6406003449 17.9583077436 # HT - 1533 374 1 0.417 3.63006257866 19.6406003449 17.9583077436 # HT - 1534 375 30 -0.834 1.92380774355 21.5179232307 17.9583077436 # OT - 1535 375 1 0.417 2.68075807082 22.1038055073 17.9583077436 # HT - 1536 375 1 0.417 1.16685741629 22.1038055073 17.9583077436 # HT - 1537 376 30 -0.834 1.92380774355 19.0547180683 20.4215129059 # OT - 1538 376 1 0.417 2.68075807082 19.6406003449 20.4215129059 # HT - 1539 376 1 0.417 1.16685741629 19.6406003449 20.4215129059 # HT - 1540 377 30 -0.834 4.38701290592 21.5179232307 20.4215129059 # OT - 1541 377 1 0.417 5.14396323319 22.1038055073 20.4215129059 # HT - 1542 377 1 0.417 3.63006257866 22.1038055073 20.4215129059 # HT - 1543 378 30 -0.834 4.38701290592 19.0547180683 22.8847180683 # OT - 1544 378 1 0.417 5.14396323319 19.6406003449 22.8847180683 # HT - 1545 378 1 0.417 3.63006257866 19.6406003449 22.8847180683 # HT - 1546 379 30 -0.834 1.92380774355 21.5179232307 22.8847180683 # OT - 1547 379 1 0.417 2.68075807082 22.1038055073 22.8847180683 # HT - 1548 379 1 0.417 1.16685741629 22.1038055073 22.8847180683 # HT - 1549 380 30 -0.834 1.92380774355 19.0547180683 25.3479232307 # OT - 1550 380 1 0.417 2.68075807082 19.6406003449 25.3479232307 # HT - 1551 380 1 0.417 1.16685741629 19.6406003449 25.3479232307 # HT - 1552 381 30 -0.834 4.38701290592 21.5179232307 25.3479232307 # OT - 1553 381 1 0.417 5.14396323319 22.1038055073 25.3479232307 # HT - 1554 381 1 0.417 3.63006257866 22.1038055073 25.3479232307 # HT - 1555 382 30 -0.834 4.38701290592 19.0547180683 27.811128393 # OT - 1556 382 1 0.417 5.14396323319 19.6406003449 27.811128393 # HT - 1557 382 1 0.417 3.63006257866 19.6406003449 27.811128393 # HT - 1558 383 30 -0.834 1.92380774355 21.5179232307 27.811128393 # OT - 1559 383 1 0.417 2.68075807082 22.1038055073 27.811128393 # HT - 1560 383 1 0.417 1.16685741629 22.1038055073 27.811128393 # HT - 1561 384 30 -0.834 1.92380774355 19.0547180683 30.2743335554 # OT - 1562 384 1 0.417 2.68075807082 19.6406003449 30.2743335554 # HT - 1563 384 1 0.417 1.16685741629 19.6406003449 30.2743335554 # HT - 1564 385 30 -0.834 4.38701290592 21.5179232307 30.2743335554 # OT - 1565 385 1 0.417 5.14396323319 22.1038055073 30.2743335554 # HT - 1566 385 1 0.417 3.63006257866 22.1038055073 30.2743335554 # HT - 1567 386 30 -0.834 4.38701290592 19.0547180683 32.7375387178 # OT - 1568 386 1 0.417 5.14396323319 19.6406003449 32.7375387178 # HT - 1569 386 1 0.417 3.63006257866 19.6406003449 32.7375387178 # HT - 1570 387 30 -0.834 1.92380774355 21.5179232307 32.7375387178 # OT - 1571 387 1 0.417 2.68075807082 22.1038055073 32.7375387178 # HT - 1572 387 1 0.417 1.16685741629 22.1038055073 32.7375387178 # HT - 1573 388 38 1 6.85021806829 -0.650923230659 -4.21053871777 # SOD - 1574 389 30 -0.834 9.31342323066 1.81228193171 -4.21053871777 # OT - 1575 389 1 0.417 10.0703735579 2.39816420833 -4.21053871777 # HT - 1576 389 1 0.417 8.5564729034 2.39816420833 -4.21053871777 # HT - 1577 390 30 -0.834 9.31342323066 -0.650923230659 -1.7473335554 # OT - 1578 390 1 0.417 10.0703735579 -0.0650409540408 -1.7473335554 # HT - 1579 390 1 0.417 8.5564729034 -0.0650409540408 -1.7473335554 # HT - 1580 391 30 -0.834 9.31342323066 1.81228193171 0.715871606972 # OT - 1581 391 1 0.417 10.0703735579 2.39816420833 0.715871606972 # HT - 1582 391 1 0.417 8.5564729034 2.39816420833 0.715871606972 # HT - 1583 392 30 -0.834 9.31342323066 -0.650923230659 3.17907676934 # OT - 1584 392 1 0.417 10.0703735579 -0.0650409540408 3.17907676934 # HT - 1585 392 1 0.417 8.5564729034 -0.0650409540408 3.17907676934 # HT - 1586 393 38 1 6.85021806829 -0.650923230659 5.64228193171 # SOD + 1125 236 38 1 -3.00260258118 -0.650923230659 10.5686922564 # SOD + 1126 237 30 -0.834 -0.539397418816 1.81228193171 10.5686922564 # OT + 1127 237 1 0.417 0.217552908448 2.39816420833 10.5686922564 # HT + 1128 237 1 0.417 -1.29634774608 2.39816420833 10.5686922564 # HT + 1129 238 30 -0.834 -0.539397418816 -0.650923230659 13.0318974188 # OT + 1130 238 1 0.417 0.217552908448 -0.0650409540408 13.0318974188 # HT + 1131 238 1 0.417 -1.29634774608 -0.0650409540408 13.0318974188 # HT + 1132 239 30 -0.834 -0.539397418816 -0.650923230659 17.9583077436 # OT + 1133 239 1 0.417 0.217552908448 -0.0650409540408 17.9583077436 # HT + 1134 239 1 0.417 -1.29634774608 -0.0650409540408 17.9583077436 # HT + 1135 240 30 -0.834 -3.00260258118 -0.650923230659 20.4215129059 # OT + 1136 240 1 0.417 -2.24565225392 -0.0650409540408 20.4215129059 # HT + 1137 240 1 0.417 -3.75955290845 -0.0650409540408 20.4215129059 # HT + 1138 241 30 -0.834 -0.539397418816 -0.650923230659 22.8847180683 # OT + 1139 241 1 0.417 0.217552908448 -0.0650409540408 22.8847180683 # HT + 1140 241 1 0.417 -1.29634774608 -0.0650409540408 22.8847180683 # HT + 1141 242 30 -0.834 -3.00260258118 1.81228193171 22.8847180683 # OT + 1142 242 1 0.417 -2.24565225392 2.39816420833 22.8847180683 # HT + 1143 242 1 0.417 -3.75955290845 2.39816420833 22.8847180683 # HT + 1144 243 30 -0.834 -3.00260258118 -0.650923230659 25.3479232307 # OT + 1145 243 1 0.417 -2.24565225392 -0.0650409540408 25.3479232307 # HT + 1146 243 1 0.417 -3.75955290845 -0.0650409540408 25.3479232307 # HT + 1147 244 30 -0.834 -0.539397418816 1.81228193171 25.3479232307 # OT + 1148 244 1 0.417 0.217552908448 2.39816420833 25.3479232307 # HT + 1149 244 1 0.417 -1.29634774608 2.39816420833 25.3479232307 # HT + 1150 245 30 -0.834 -0.539397418816 -0.650923230659 27.811128393 # OT + 1151 245 1 0.417 0.217552908448 -0.0650409540408 27.811128393 # HT + 1152 245 1 0.417 -1.29634774608 -0.0650409540408 27.811128393 # HT + 1153 246 30 -0.834 -3.00260258118 1.81228193171 27.811128393 # OT + 1154 246 1 0.417 -2.24565225392 2.39816420833 27.811128393 # HT + 1155 246 1 0.417 -3.75955290845 2.39816420833 27.811128393 # HT + 1156 247 30 -0.834 -3.00260258118 -0.650923230659 30.2743335554 # OT + 1157 247 1 0.417 -2.24565225392 -0.0650409540408 30.2743335554 # HT + 1158 247 1 0.417 -3.75955290845 -0.0650409540408 30.2743335554 # HT + 1159 248 30 -0.834 -0.539397418816 1.81228193171 30.2743335554 # OT + 1160 248 1 0.417 0.217552908448 2.39816420833 30.2743335554 # HT + 1161 248 1 0.417 -1.29634774608 2.39816420833 30.2743335554 # HT + 1162 249 30 -0.834 -0.539397418816 -0.650923230659 32.7375387178 # OT + 1163 249 1 0.417 0.217552908448 -0.0650409540408 32.7375387178 # HT + 1164 249 1 0.417 -1.29634774608 -0.0650409540408 32.7375387178 # HT + 1165 250 30 -0.834 -3.00260258118 1.81228193171 32.7375387178 # 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HT + 1286 291 1 0.417 3.63006257866 -0.0650409540408 13.0318974188 # HT + 1287 292 30 -0.834 1.92380774355 1.81228193171 13.0318974188 # OT + 1288 292 1 0.417 2.68075807082 2.39816420833 13.0318974188 # HT + 1289 292 1 0.417 1.16685741629 2.39816420833 13.0318974188 # HT + 1290 293 30 -0.834 1.92380774355 -0.650923230659 15.4951025812 # OT + 1291 293 1 0.417 2.68075807082 -0.0650409540408 15.4951025812 # HT + 1292 293 1 0.417 1.16685741629 -0.0650409540408 15.4951025812 # HT + 1293 294 30 -0.834 4.38701290592 1.81228193171 15.4951025812 # OT + 1294 294 1 0.417 5.14396323319 2.39816420833 15.4951025812 # HT + 1295 294 1 0.417 3.63006257866 2.39816420833 15.4951025812 # HT + 1296 295 30 -0.834 4.38701290592 -0.650923230659 17.9583077436 # OT + 1297 295 1 0.417 5.14396323319 -0.0650409540408 17.9583077436 # HT + 1298 295 1 0.417 3.63006257866 -0.0650409540408 17.9583077436 # HT + 1299 296 30 -0.834 1.92380774355 -0.650923230659 20.4215129059 # OT + 1300 296 1 0.417 2.68075807082 -0.0650409540408 20.4215129059 # HT + 1301 296 1 0.417 1.16685741629 -0.0650409540408 20.4215129059 # HT + 1302 297 30 -0.834 4.38701290592 1.81228193171 20.4215129059 # OT + 1303 297 1 0.417 5.14396323319 2.39816420833 20.4215129059 # HT + 1304 297 1 0.417 3.63006257866 2.39816420833 20.4215129059 # HT + 1305 298 30 -0.834 4.38701290592 -0.650923230659 22.8847180683 # OT + 1306 298 1 0.417 5.14396323319 -0.0650409540408 22.8847180683 # HT + 1307 298 1 0.417 3.63006257866 -0.0650409540408 22.8847180683 # HT + 1308 299 30 -0.834 1.92380774355 1.81228193171 22.8847180683 # OT + 1309 299 1 0.417 2.68075807082 2.39816420833 22.8847180683 # HT + 1310 299 1 0.417 1.16685741629 2.39816420833 22.8847180683 # HT + 1311 300 30 -0.834 1.92380774355 -0.650923230659 25.3479232307 # OT + 1312 300 1 0.417 2.68075807082 -0.0650409540408 25.3479232307 # HT + 1313 300 1 0.417 1.16685741629 -0.0650409540408 25.3479232307 # HT + 1314 301 30 -0.834 4.38701290592 1.81228193171 25.3479232307 # OT + 1315 301 1 0.417 5.14396323319 2.39816420833 25.3479232307 # 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HT + 1331 306 1 0.417 3.63006257866 -0.0650409540408 32.7375387178 # HT + 1332 307 30 -0.834 1.92380774355 1.81228193171 32.7375387178 # OT + 1333 307 1 0.417 2.68075807082 2.39816420833 32.7375387178 # HT + 1334 307 1 0.417 1.16685741629 2.39816420833 32.7375387178 # HT + 1335 308 30 -0.834 1.92380774355 4.27548709408 -4.21053871777 # OT + 1336 308 1 0.417 2.68075807082 4.8613693707 -4.21053871777 # HT + 1337 308 1 0.417 1.16685741629 4.8613693707 -4.21053871777 # HT + 1338 309 30 -0.834 4.38701290592 6.73869225645 -4.21053871777 # OT + 1339 309 1 0.417 5.14396323319 7.32457453307 -4.21053871777 # HT + 1340 309 1 0.417 3.63006257866 7.32457453307 -4.21053871777 # HT + 1341 310 30 -0.834 4.38701290592 4.27548709408 8.10548709408 # OT + 1342 310 1 0.417 5.14396323319 4.8613693707 8.10548709408 # HT + 1343 310 1 0.417 3.63006257866 4.8613693707 8.10548709408 # HT + 1344 311 30 -0.834 1.92380774355 6.73869225645 8.10548709408 # OT + 1345 311 1 0.417 2.68075807082 7.32457453307 8.10548709408 # HT + 1346 311 1 0.417 1.16685741629 7.32457453307 8.10548709408 # HT + 1347 312 38 1 1.92380774355 4.27548709408 10.5686922564 # SOD + 1348 313 30 -0.834 4.38701290592 6.73869225645 10.5686922564 # OT + 1349 313 1 0.417 5.14396323319 7.32457453307 10.5686922564 # HT + 1350 313 1 0.417 3.63006257866 7.32457453307 10.5686922564 # HT + 1351 314 30 -0.834 4.38701290592 4.27548709408 13.0318974188 # OT + 1352 314 1 0.417 5.14396323319 4.8613693707 13.0318974188 # HT + 1353 314 1 0.417 3.63006257866 4.8613693707 13.0318974188 # HT + 1354 315 30 -0.834 1.92380774355 6.73869225645 13.0318974188 # OT + 1355 315 1 0.417 2.68075807082 7.32457453307 13.0318974188 # HT + 1356 315 1 0.417 1.16685741629 7.32457453307 13.0318974188 # HT + 1357 316 30 -0.834 1.92380774355 4.27548709408 15.4951025812 # OT + 1358 316 1 0.417 2.68075807082 4.8613693707 15.4951025812 # HT + 1359 316 1 0.417 1.16685741629 4.8613693707 15.4951025812 # HT + 1360 317 30 -0.834 4.38701290592 6.73869225645 15.4951025812 # OT + 1361 317 1 0.417 5.14396323319 7.32457453307 15.4951025812 # 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HT + 1916 505 1 0.417 8.5564729034 22.1038055073 10.5686922564 # HT + 1917 506 30 -0.834 9.31342323066 19.0547180683 13.0318974188 # OT + 1918 506 1 0.417 10.0703735579 19.6406003449 13.0318974188 # HT + 1919 506 1 0.417 8.5564729034 19.6406003449 13.0318974188 # HT + 1920 507 30 -0.834 6.85021806829 21.5179232307 13.0318974188 # OT + 1921 507 1 0.417 7.60716839555 22.1038055073 13.0318974188 # HT + 1922 507 1 0.417 6.09326774103 22.1038055073 13.0318974188 # HT + 1923 508 30 -0.834 6.85021806829 19.0547180683 15.4951025812 # OT + 1924 508 1 0.417 7.60716839555 19.6406003449 15.4951025812 # HT + 1925 508 1 0.417 6.09326774103 19.6406003449 15.4951025812 # HT + 1926 509 30 -0.834 9.31342323066 21.5179232307 15.4951025812 # OT + 1927 509 1 0.417 10.0703735579 22.1038055073 15.4951025812 # HT + 1928 509 1 0.417 8.5564729034 22.1038055073 15.4951025812 # HT + 1929 510 30 -0.834 9.31342323066 19.0547180683 17.9583077436 # OT + 1930 510 1 0.417 10.0703735579 19.6406003449 17.9583077436 # HT + 1931 510 1 0.417 8.5564729034 19.6406003449 17.9583077436 # HT + 1932 511 30 -0.834 6.85021806829 21.5179232307 17.9583077436 # OT + 1933 511 1 0.417 7.60716839555 22.1038055073 17.9583077436 # HT + 1934 511 1 0.417 6.09326774103 22.1038055073 17.9583077436 # HT + 1935 512 30 -0.834 6.85021806829 19.0547180683 20.4215129059 # OT + 1936 512 1 0.417 7.60716839555 19.6406003449 20.4215129059 # HT + 1937 512 1 0.417 6.09326774103 19.6406003449 20.4215129059 # HT + 1938 513 30 -0.834 9.31342323066 21.5179232307 20.4215129059 # OT + 1939 513 1 0.417 10.0703735579 22.1038055073 20.4215129059 # HT + 1940 513 1 0.417 8.5564729034 22.1038055073 20.4215129059 # HT + 1941 514 30 -0.834 9.31342323066 19.0547180683 22.8847180683 # OT + 1942 514 1 0.417 10.0703735579 19.6406003449 22.8847180683 # HT + 1943 514 1 0.417 8.5564729034 19.6406003449 22.8847180683 # HT 1944 515 30 -0.834 6.85021806829 21.5179232307 22.8847180683 # OT 1945 515 1 0.417 7.60716839555 22.1038055073 22.8847180683 # HT 1946 515 1 0.417 6.09326774103 22.1038055073 22.8847180683 # HT @@ -2057,13 +2057,13 @@ Atoms # full 1953 518 30 -0.834 9.31342323066 19.0547180683 27.811128393 # OT 1954 518 1 0.417 10.0703735579 19.6406003449 27.811128393 # HT 1955 518 1 0.417 8.5564729034 19.6406003449 27.811128393 # HT - 1956 519 38 1 6.85021806829 21.5179232307 27.811128393 # SOD - 1957 520 30 -0.834 6.85021806829 19.0547180683 30.2743335554 # OT - 1958 520 1 0.417 7.60716839555 19.6406003449 30.2743335554 # HT - 1959 520 1 0.417 6.09326774103 19.6406003449 30.2743335554 # HT - 1960 521 30 -0.834 9.31342323066 21.5179232307 30.2743335554 # OT - 1961 521 1 0.417 10.0703735579 22.1038055073 30.2743335554 # HT - 1962 521 1 0.417 8.5564729034 22.1038055073 30.2743335554 # HT + 1956 519 30 -0.834 6.85021806829 21.5179232307 27.811128393 # OT + 1957 519 1 0.417 7.60716839555 22.1038055073 27.811128393 # HT + 1958 519 1 0.417 6.09326774103 22.1038055073 27.811128393 # HT + 1959 520 30 -0.834 6.85021806829 19.0547180683 30.2743335554 # OT + 1960 520 1 0.417 7.60716839555 19.6406003449 30.2743335554 # HT + 1961 520 1 0.417 6.09326774103 19.6406003449 30.2743335554 # HT + 1962 521 38 1 9.31342323066 21.5179232307 30.2743335554 # SOD 1963 522 30 -0.834 9.31342323066 19.0547180683 32.7375387178 # OT 1964 522 1 0.417 10.0703735579 19.6406003449 32.7375387178 # HT 1965 522 1 0.417 8.5564729034 19.6406003449 32.7375387178 # HT @@ -2743,74 +2743,74 @@ Bonds 606 57 585 587 # HT OT 607 57 588 589 # HT OT 608 57 588 590 # HT OT - 609 57 592 593 # HT OT - 610 57 592 594 # HT OT - 611 57 595 596 # HT OT - 612 57 595 597 # HT OT - 613 57 598 599 # HT OT - 614 57 598 600 # HT OT - 615 57 601 602 # HT OT - 616 57 601 603 # HT OT - 617 57 604 605 # HT OT - 618 57 604 606 # HT OT - 619 57 607 608 # HT OT - 620 57 607 609 # HT OT - 621 57 610 611 # HT OT - 622 57 610 612 # HT OT - 623 57 613 614 # HT OT - 624 57 613 615 # HT OT - 625 57 616 617 # HT OT - 626 57 616 618 # HT OT - 627 57 619 620 # HT OT - 628 57 619 621 # HT OT - 629 57 622 623 # HT OT - 630 57 622 624 # HT OT - 631 57 625 626 # HT OT - 632 57 625 627 # HT OT - 633 57 628 629 # HT OT - 634 57 628 630 # HT OT - 635 57 631 632 # HT OT - 636 57 631 633 # HT OT - 637 57 634 635 # HT OT - 638 57 634 636 # HT OT - 639 57 637 638 # HT OT - 640 57 637 639 # HT OT - 641 57 640 641 # HT OT - 642 57 640 642 # HT OT - 643 57 643 644 # HT OT - 644 57 643 645 # HT OT - 645 57 646 647 # HT OT - 646 57 646 648 # HT OT - 647 57 649 650 # HT OT - 648 57 649 651 # HT OT - 649 57 652 653 # HT OT - 650 57 652 654 # HT OT - 651 57 655 656 # HT OT - 652 57 655 657 # HT OT - 653 57 658 659 # HT OT - 654 57 658 660 # HT OT - 655 57 661 662 # HT OT - 656 57 661 663 # HT OT - 657 57 664 665 # HT OT - 658 57 664 666 # HT OT - 659 57 667 668 # HT OT - 660 57 667 669 # HT OT - 661 57 670 671 # HT OT - 662 57 670 672 # HT OT - 663 57 673 674 # HT OT - 664 57 673 675 # HT OT - 665 57 676 677 # HT OT - 666 57 676 678 # HT OT - 667 57 679 680 # HT OT - 668 57 679 681 # HT OT - 669 57 682 683 # HT OT - 670 57 682 684 # HT OT - 671 57 685 686 # HT OT - 672 57 685 687 # HT OT - 673 57 688 689 # HT OT - 674 57 688 690 # HT OT - 675 57 691 692 # HT OT - 676 57 691 693 # HT OT + 609 57 591 592 # HT OT + 610 57 591 593 # HT OT + 611 57 594 595 # HT OT + 612 57 594 596 # HT OT + 613 57 597 598 # HT OT + 614 57 597 599 # HT OT + 615 57 600 601 # HT OT + 616 57 600 602 # HT OT + 617 57 603 604 # HT OT + 618 57 603 605 # HT OT + 619 57 606 607 # HT OT + 620 57 606 608 # HT OT + 621 57 609 610 # HT OT + 622 57 609 611 # HT OT + 623 57 612 613 # HT OT + 624 57 612 614 # HT OT + 625 57 615 616 # HT OT + 626 57 615 617 # HT OT + 627 57 618 619 # HT OT + 628 57 618 620 # HT OT + 629 57 621 622 # HT OT + 630 57 621 623 # HT OT + 631 57 624 625 # HT OT + 632 57 624 626 # HT OT + 633 57 627 628 # HT OT + 634 57 627 629 # HT OT + 635 57 630 631 # HT OT + 636 57 630 632 # HT OT + 637 57 633 634 # HT OT + 638 57 633 635 # HT OT + 639 57 636 637 # HT OT + 640 57 636 638 # HT OT + 641 57 639 640 # HT OT + 642 57 639 641 # HT OT + 643 57 642 643 # HT OT + 644 57 642 644 # HT OT + 645 57 645 646 # HT OT + 646 57 645 647 # HT OT + 647 57 648 649 # HT OT + 648 57 648 650 # HT OT + 649 57 651 652 # HT OT + 650 57 651 653 # HT OT + 651 57 654 655 # HT OT + 652 57 654 656 # HT OT + 653 57 657 658 # HT OT + 654 57 657 659 # HT OT + 655 57 660 661 # HT OT + 656 57 660 662 # HT OT + 657 57 663 664 # HT OT + 658 57 663 665 # HT OT + 659 57 666 667 # HT OT + 660 57 666 668 # HT OT + 661 57 669 670 # HT OT + 662 57 669 671 # HT OT + 663 57 672 673 # HT OT + 664 57 672 674 # HT OT + 665 57 675 676 # HT OT + 666 57 675 677 # HT OT + 667 57 678 679 # HT OT + 668 57 678 680 # HT OT + 669 57 681 682 # HT OT + 670 57 681 683 # HT OT + 671 57 684 685 # HT OT + 672 57 684 686 # HT OT + 673 57 687 688 # HT OT + 674 57 687 689 # HT OT + 675 57 690 691 # HT OT + 676 57 690 692 # HT OT 677 57 694 695 # HT OT 678 57 694 696 # HT OT 679 57 697 698 # HT OT @@ -2891,28 +2891,28 @@ Bonds 754 57 808 810 # HT OT 755 57 811 812 # HT OT 756 57 811 813 # HT OT - 757 57 814 815 # HT OT - 758 57 814 816 # HT OT - 759 57 817 818 # HT OT - 760 57 817 819 # HT OT - 761 57 820 821 # HT OT - 762 57 820 822 # HT OT - 763 57 823 824 # HT OT - 764 57 823 825 # HT OT - 765 57 826 827 # HT OT - 766 57 826 828 # HT OT - 767 57 829 830 # HT OT - 768 57 829 831 # HT OT - 769 57 832 833 # HT OT - 770 57 832 834 # HT OT - 771 57 835 836 # HT OT - 772 57 835 837 # HT OT - 773 57 838 839 # HT OT - 774 57 838 840 # HT OT - 775 57 841 842 # HT OT - 776 57 841 843 # HT OT - 777 57 844 845 # HT OT - 778 57 844 846 # HT OT + 757 57 815 816 # HT OT + 758 57 815 817 # HT OT + 759 57 818 819 # HT OT + 760 57 818 820 # HT OT + 761 57 821 822 # HT OT + 762 57 821 823 # HT OT + 763 57 824 825 # HT OT + 764 57 824 826 # HT OT + 765 57 827 828 # HT OT + 766 57 827 829 # HT OT + 767 57 830 831 # HT OT + 768 57 830 832 # HT OT + 769 57 833 834 # HT OT + 770 57 833 835 # HT OT + 771 57 836 837 # HT OT + 772 57 836 838 # HT OT + 773 57 839 840 # HT OT + 774 57 839 841 # HT OT + 775 57 842 843 # HT OT + 776 57 842 844 # HT OT + 777 57 845 846 # HT OT + 778 57 845 847 # HT OT 779 57 848 849 # HT OT 780 57 848 850 # HT OT 781 57 851 852 # HT OT @@ -2921,8 +2921,8 @@ Bonds 784 57 854 856 # HT OT 785 57 857 858 # HT OT 786 57 857 859 # HT OT - 787 57 861 862 # HT OT - 788 57 861 863 # HT OT + 787 57 860 861 # HT OT + 788 57 860 862 # HT OT 789 57 864 865 # HT OT 790 57 864 866 # HT OT 791 57 867 868 # HT OT @@ -2949,64 +2949,64 @@ Bonds 812 57 897 899 # HT OT 813 57 900 901 # HT OT 814 57 900 902 # HT OT - 815 57 904 905 # HT OT - 816 57 904 906 # HT OT - 817 57 907 908 # HT OT - 818 57 907 909 # HT OT - 819 57 910 911 # HT OT - 820 57 910 912 # HT OT - 821 57 913 914 # HT OT - 822 57 913 915 # HT OT - 823 57 916 917 # HT OT - 824 57 916 918 # HT OT - 825 57 919 920 # HT OT - 826 57 919 921 # HT OT - 827 57 922 923 # HT OT - 828 57 922 924 # HT OT - 829 57 925 926 # HT OT - 830 57 925 927 # HT OT - 831 57 928 929 # HT OT - 832 57 928 930 # HT OT - 833 57 931 932 # HT OT - 834 57 931 933 # HT OT - 835 57 934 935 # HT OT - 836 57 934 936 # HT OT - 837 57 937 938 # HT OT - 838 57 937 939 # HT OT - 839 57 940 941 # HT OT - 840 57 940 942 # HT OT - 841 57 943 944 # HT OT - 842 57 943 945 # HT OT - 843 57 946 947 # HT OT - 844 57 946 948 # HT OT - 845 57 949 950 # HT OT - 846 57 949 951 # HT OT - 847 57 952 953 # HT OT - 848 57 952 954 # HT OT - 849 57 955 956 # HT OT - 850 57 955 957 # HT OT - 851 57 959 960 # HT OT - 852 57 959 961 # HT OT - 853 57 962 963 # HT OT - 854 57 962 964 # HT OT - 855 57 965 966 # HT OT - 856 57 965 967 # HT OT - 857 57 968 969 # HT OT - 858 57 968 970 # HT OT - 859 57 971 972 # HT OT - 860 57 971 973 # HT OT - 861 57 974 975 # HT OT - 862 57 974 976 # HT OT - 863 57 977 978 # HT OT - 864 57 977 979 # HT OT - 865 57 980 981 # HT OT - 866 57 980 982 # HT OT - 867 57 983 984 # HT OT - 868 57 983 985 # HT OT - 869 57 986 987 # HT OT - 870 57 986 988 # HT OT - 871 57 989 990 # HT OT - 872 57 989 991 # HT OT + 815 57 903 904 # HT OT + 816 57 903 905 # HT OT + 817 57 906 907 # HT OT + 818 57 906 908 # HT OT + 819 57 909 910 # HT OT + 820 57 909 911 # HT OT + 821 57 912 913 # HT OT + 822 57 912 914 # HT OT + 823 57 915 916 # HT OT + 824 57 915 917 # HT OT + 825 57 918 919 # HT OT + 826 57 918 920 # HT OT + 827 57 921 922 # HT OT + 828 57 921 923 # HT OT + 829 57 924 925 # HT OT + 830 57 924 926 # HT OT + 831 57 927 928 # HT OT + 832 57 927 929 # HT OT + 833 57 930 931 # HT OT + 834 57 930 932 # HT OT + 835 57 933 934 # HT OT + 836 57 933 935 # HT OT + 837 57 936 937 # HT OT + 838 57 936 938 # HT OT + 839 57 939 940 # HT OT + 840 57 939 941 # HT OT + 841 57 942 943 # HT OT + 842 57 942 944 # HT OT + 843 57 945 946 # HT OT + 844 57 945 947 # HT OT + 845 57 948 949 # HT OT + 846 57 948 950 # HT OT + 847 57 951 952 # HT OT + 848 57 951 953 # HT OT + 849 57 954 955 # HT OT + 850 57 954 956 # HT OT + 851 57 957 958 # HT OT + 852 57 957 959 # HT OT + 853 57 960 961 # HT OT + 854 57 960 962 # HT OT + 855 57 963 964 # HT OT + 856 57 963 965 # HT OT + 857 57 966 967 # HT OT + 858 57 966 968 # HT OT + 859 57 969 970 # HT OT + 860 57 969 971 # HT OT + 861 57 972 973 # HT OT + 862 57 972 974 # HT OT + 863 57 975 976 # HT OT + 864 57 975 977 # HT OT + 865 57 978 979 # HT OT + 866 57 978 980 # HT OT + 867 57 981 982 # HT OT + 868 57 981 983 # HT OT + 869 57 985 986 # HT OT + 870 57 985 987 # HT OT + 871 57 988 989 # HT OT + 872 57 988 990 # HT OT 873 57 992 993 # HT OT 874 57 992 994 # HT OT 875 57 995 996 # HT OT @@ -3037,44 +3037,44 @@ Bonds 900 57 1031 1033 # HT OT 901 57 1034 1035 # HT OT 902 57 1034 1036 # HT OT - 903 57 1038 1039 # HT OT - 904 57 1038 1040 # HT OT - 905 57 1041 1042 # HT OT - 906 57 1041 1043 # HT OT - 907 57 1044 1045 # HT OT - 908 57 1044 1046 # HT OT - 909 57 1047 1048 # HT OT - 910 57 1047 1049 # HT OT - 911 57 1050 1051 # HT OT - 912 57 1050 1052 # HT OT - 913 57 1053 1054 # HT OT - 914 57 1053 1055 # HT OT - 915 57 1056 1057 # HT OT - 916 57 1056 1058 # HT OT - 917 57 1059 1060 # HT OT - 918 57 1059 1061 # HT OT - 919 57 1062 1063 # HT OT - 920 57 1062 1064 # HT OT - 921 57 1065 1066 # HT OT - 922 57 1065 1067 # HT OT - 923 57 1068 1069 # HT OT - 924 57 1068 1070 # HT OT - 925 57 1071 1072 # HT OT - 926 57 1071 1073 # HT OT - 927 57 1074 1075 # HT OT - 928 57 1074 1076 # HT OT - 929 57 1077 1078 # HT OT - 930 57 1077 1079 # HT OT - 931 57 1080 1081 # HT OT - 932 57 1080 1082 # HT OT - 933 57 1083 1084 # HT OT - 934 57 1083 1085 # HT OT - 935 57 1086 1087 # HT OT - 936 57 1086 1088 # HT OT - 937 57 1089 1090 # HT OT - 938 57 1089 1091 # HT OT - 939 57 1092 1093 # HT OT - 940 57 1092 1094 # HT OT + 903 57 1037 1038 # HT OT + 904 57 1037 1039 # HT OT + 905 57 1040 1041 # HT OT + 906 57 1040 1042 # HT OT + 907 57 1043 1044 # HT OT + 908 57 1043 1045 # HT OT + 909 57 1046 1047 # HT OT + 910 57 1046 1048 # HT OT + 911 57 1049 1050 # HT OT + 912 57 1049 1051 # HT OT + 913 57 1052 1053 # HT OT + 914 57 1052 1054 # HT OT + 915 57 1055 1056 # HT OT + 916 57 1055 1057 # HT OT + 917 57 1058 1059 # HT OT + 918 57 1058 1060 # HT OT + 919 57 1061 1062 # HT OT + 920 57 1061 1063 # HT OT + 921 57 1064 1065 # HT OT + 922 57 1064 1066 # HT OT + 923 57 1067 1068 # HT OT + 924 57 1067 1069 # HT OT + 925 57 1070 1071 # HT OT + 926 57 1070 1072 # HT OT + 927 57 1073 1074 # HT OT + 928 57 1073 1075 # HT OT + 929 57 1076 1077 # HT OT + 930 57 1076 1078 # HT OT + 931 57 1079 1080 # HT OT + 932 57 1079 1081 # HT OT + 933 57 1082 1083 # HT OT + 934 57 1082 1084 # HT OT + 935 57 1085 1086 # HT OT + 936 57 1085 1087 # HT OT + 937 57 1088 1089 # HT OT + 938 57 1088 1090 # HT OT + 939 57 1091 1092 # HT OT + 940 57 1091 1093 # HT OT 941 57 1095 1096 # HT OT 942 57 1095 1097 # HT OT 943 57 1098 1099 # HT OT @@ -3095,310 +3095,310 @@ Bonds 958 57 1119 1121 # HT OT 959 57 1122 1123 # HT OT 960 57 1122 1124 # HT OT - 961 57 1125 1126 # HT OT - 962 57 1125 1127 # HT OT - 963 57 1128 1129 # HT OT - 964 57 1128 1130 # HT OT - 965 57 1131 1132 # HT OT - 966 57 1131 1133 # HT OT - 967 57 1134 1135 # HT OT - 968 57 1134 1136 # HT OT - 969 57 1137 1138 # HT OT - 970 57 1137 1139 # HT OT - 971 57 1140 1141 # HT OT - 972 57 1140 1142 # HT OT - 973 57 1143 1144 # HT OT - 974 57 1143 1145 # HT OT - 975 57 1146 1147 # HT OT - 976 57 1146 1148 # HT OT - 977 57 1149 1150 # HT OT - 978 57 1149 1151 # HT OT - 979 57 1152 1153 # HT OT - 980 57 1152 1154 # HT OT - 981 57 1155 1156 # HT OT - 982 57 1155 1157 # HT OT - 983 57 1158 1159 # HT OT - 984 57 1158 1160 # HT OT - 985 57 1161 1162 # HT OT - 986 57 1161 1163 # HT OT - 987 57 1164 1165 # HT OT - 988 57 1164 1166 # HT OT - 989 57 1167 1168 # HT OT - 990 57 1167 1169 # HT OT - 991 57 1170 1171 # HT OT - 992 57 1170 1172 # HT OT - 993 57 1173 1174 # HT OT - 994 57 1173 1175 # HT OT - 995 57 1176 1177 # HT OT - 996 57 1176 1178 # HT OT - 997 57 1179 1180 # HT OT - 998 57 1179 1181 # HT OT - 999 57 1182 1183 # HT OT - 1000 57 1182 1184 # HT OT - 1001 57 1185 1186 # HT OT - 1002 57 1185 1187 # HT OT - 1003 57 1188 1189 # HT OT - 1004 57 1188 1190 # HT OT - 1005 57 1191 1192 # HT OT - 1006 57 1191 1193 # HT OT - 1007 57 1194 1195 # HT OT - 1008 57 1194 1196 # HT OT - 1009 57 1197 1198 # HT OT - 1010 57 1197 1199 # HT OT - 1011 57 1200 1201 # HT OT - 1012 57 1200 1202 # HT OT - 1013 57 1203 1204 # HT OT - 1014 57 1203 1205 # HT OT - 1015 57 1206 1207 # HT OT - 1016 57 1206 1208 # HT OT - 1017 57 1209 1210 # HT OT - 1018 57 1209 1211 # HT OT - 1019 57 1212 1213 # HT OT - 1020 57 1212 1214 # HT OT - 1021 57 1215 1216 # HT OT - 1022 57 1215 1217 # HT OT - 1023 57 1218 1219 # HT OT - 1024 57 1218 1220 # HT OT - 1025 57 1221 1222 # HT OT - 1026 57 1221 1223 # HT OT - 1027 57 1224 1225 # HT OT - 1028 57 1224 1226 # HT OT - 1029 57 1227 1228 # HT OT - 1030 57 1227 1229 # HT OT - 1031 57 1230 1231 # HT OT - 1032 57 1230 1232 # HT OT - 1033 57 1233 1234 # HT OT - 1034 57 1233 1235 # HT OT - 1035 57 1236 1237 # HT OT - 1036 57 1236 1238 # HT OT - 1037 57 1239 1240 # HT OT - 1038 57 1239 1241 # HT OT - 1039 57 1242 1243 # HT OT - 1040 57 1242 1244 # HT OT - 1041 57 1245 1246 # HT OT - 1042 57 1245 1247 # HT OT - 1043 57 1248 1249 # HT OT - 1044 57 1248 1250 # HT OT - 1045 57 1251 1252 # HT OT - 1046 57 1251 1253 # HT OT - 1047 57 1254 1255 # HT OT - 1048 57 1254 1256 # HT OT - 1049 57 1257 1258 # HT OT - 1050 57 1257 1259 # HT OT - 1051 57 1261 1262 # HT OT - 1052 57 1261 1263 # HT OT - 1053 57 1264 1265 # HT OT - 1054 57 1264 1266 # HT OT - 1055 57 1267 1268 # HT OT - 1056 57 1267 1269 # HT OT - 1057 57 1270 1271 # HT OT - 1058 57 1270 1272 # HT OT - 1059 57 1273 1274 # HT OT - 1060 57 1273 1275 # HT OT - 1061 57 1276 1277 # HT OT - 1062 57 1276 1278 # HT OT - 1063 57 1279 1280 # HT OT - 1064 57 1279 1281 # HT OT - 1065 57 1282 1283 # HT OT - 1066 57 1282 1284 # HT OT - 1067 57 1285 1286 # HT OT - 1068 57 1285 1287 # HT OT - 1069 57 1288 1289 # HT OT - 1070 57 1288 1290 # HT OT - 1071 57 1291 1292 # HT OT - 1072 57 1291 1293 # HT OT - 1073 57 1294 1295 # HT OT - 1074 57 1294 1296 # HT OT - 1075 57 1297 1298 # HT OT - 1076 57 1297 1299 # HT OT - 1077 57 1300 1301 # HT OT - 1078 57 1300 1302 # HT OT - 1079 57 1303 1304 # HT OT - 1080 57 1303 1305 # HT OT - 1081 57 1306 1307 # HT OT - 1082 57 1306 1308 # HT OT - 1083 57 1309 1310 # HT OT - 1084 57 1309 1311 # HT OT - 1085 57 1313 1314 # HT OT - 1086 57 1313 1315 # HT OT - 1087 57 1316 1317 # HT OT - 1088 57 1316 1318 # HT OT - 1089 57 1319 1320 # HT OT - 1090 57 1319 1321 # HT OT - 1091 57 1322 1323 # HT OT - 1092 57 1322 1324 # HT OT - 1093 57 1325 1326 # HT OT - 1094 57 1325 1327 # HT OT - 1095 57 1328 1329 # HT OT - 1096 57 1328 1330 # HT OT - 1097 57 1331 1332 # HT OT - 1098 57 1331 1333 # HT OT - 1099 57 1334 1335 # HT OT - 1100 57 1334 1336 # HT OT - 1101 57 1337 1338 # HT OT - 1102 57 1337 1339 # HT OT - 1103 57 1340 1341 # HT OT - 1104 57 1340 1342 # HT OT - 1105 57 1343 1344 # HT OT - 1106 57 1343 1345 # HT OT - 1107 57 1346 1347 # HT OT - 1108 57 1346 1348 # HT OT - 1109 57 1349 1350 # HT OT - 1110 57 1349 1351 # HT OT - 1111 57 1352 1353 # HT OT - 1112 57 1352 1354 # HT OT - 1113 57 1355 1356 # HT OT - 1114 57 1355 1357 # HT OT - 1115 57 1358 1359 # HT OT - 1116 57 1358 1360 # HT OT - 1117 57 1361 1362 # HT OT - 1118 57 1361 1363 # HT OT - 1119 57 1364 1365 # HT OT - 1120 57 1364 1366 # HT OT - 1121 57 1367 1368 # HT OT - 1122 57 1367 1369 # HT OT - 1123 57 1370 1371 # HT OT - 1124 57 1370 1372 # HT OT - 1125 57 1373 1374 # HT OT - 1126 57 1373 1375 # HT OT - 1127 57 1376 1377 # HT OT - 1128 57 1376 1378 # HT OT - 1129 57 1379 1380 # HT OT - 1130 57 1379 1381 # HT OT - 1131 57 1382 1383 # HT OT - 1132 57 1382 1384 # HT OT - 1133 57 1385 1386 # HT OT - 1134 57 1385 1387 # HT OT - 1135 57 1388 1389 # HT OT - 1136 57 1388 1390 # HT OT - 1137 57 1391 1392 # HT OT - 1138 57 1391 1393 # HT OT - 1139 57 1394 1395 # HT OT - 1140 57 1394 1396 # HT OT - 1141 57 1397 1398 # HT OT - 1142 57 1397 1399 # HT OT - 1143 57 1400 1401 # HT OT - 1144 57 1400 1402 # HT OT - 1145 57 1403 1404 # HT OT - 1146 57 1403 1405 # HT OT - 1147 57 1406 1407 # HT OT - 1148 57 1406 1408 # HT OT - 1149 57 1409 1410 # HT OT - 1150 57 1409 1411 # HT OT - 1151 57 1412 1413 # HT OT - 1152 57 1412 1414 # HT OT - 1153 57 1415 1416 # 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HT OT + 995 57 1177 1178 # HT OT + 996 57 1177 1179 # HT OT + 997 57 1180 1181 # HT OT + 998 57 1180 1182 # HT OT + 999 57 1183 1184 # HT OT + 1000 57 1183 1185 # HT OT + 1001 57 1186 1187 # HT OT + 1002 57 1186 1188 # HT OT + 1003 57 1189 1190 # HT OT + 1004 57 1189 1191 # HT OT + 1005 57 1192 1193 # HT OT + 1006 57 1192 1194 # HT OT + 1007 57 1195 1196 # HT OT + 1008 57 1195 1197 # HT OT + 1009 57 1198 1199 # HT OT + 1010 57 1198 1200 # HT OT + 1011 57 1201 1202 # HT OT + 1012 57 1201 1203 # HT OT + 1013 57 1205 1206 # HT OT + 1014 57 1205 1207 # HT OT + 1015 57 1208 1209 # HT OT + 1016 57 1208 1210 # HT OT + 1017 57 1211 1212 # HT OT + 1018 57 1211 1213 # HT OT + 1019 57 1214 1215 # HT OT + 1020 57 1214 1216 # HT OT + 1021 57 1218 1219 # HT OT + 1022 57 1218 1220 # HT OT + 1023 57 1221 1222 # HT OT + 1024 57 1221 1223 # HT OT + 1025 57 1224 1225 # HT OT + 1026 57 1224 1226 # HT OT + 1027 57 1227 1228 # HT OT + 1028 57 1227 1229 # HT OT + 1029 57 1230 1231 # HT OT + 1030 57 1230 1232 # HT OT + 1031 57 1233 1234 # HT OT + 1032 57 1233 1235 # HT OT + 1033 57 1236 1237 # HT OT + 1034 57 1236 1238 # HT OT + 1035 57 1239 1240 # HT OT + 1036 57 1239 1241 # HT OT + 1037 57 1242 1243 # HT OT + 1038 57 1242 1244 # HT OT + 1039 57 1245 1246 # HT OT + 1040 57 1245 1247 # HT OT + 1041 57 1248 1249 # HT OT + 1042 57 1248 1250 # HT OT + 1043 57 1251 1252 # HT OT + 1044 57 1251 1253 # HT OT + 1045 57 1254 1255 # HT OT + 1046 57 1254 1256 # HT OT + 1047 57 1257 1258 # HT OT + 1048 57 1257 1259 # HT OT + 1049 57 1260 1261 # HT OT + 1050 57 1260 1262 # HT OT + 1051 57 1263 1264 # HT OT + 1052 57 1263 1265 # HT OT + 1053 57 1266 1267 # HT OT + 1054 57 1266 1268 # HT OT + 1055 57 1269 1270 # HT OT + 1056 57 1269 1271 # HT OT + 1057 57 1272 1273 # HT OT + 1058 57 1272 1274 # HT OT + 1059 57 1275 1276 # HT OT + 1060 57 1275 1277 # HT OT + 1061 57 1278 1279 # HT OT + 1062 57 1278 1280 # HT OT + 1063 57 1281 1282 # HT OT + 1064 57 1281 1283 # HT OT + 1065 57 1284 1285 # HT OT + 1066 57 1284 1286 # 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HT OT + 1139 57 1396 1397 # HT OT + 1140 57 1396 1398 # HT OT + 1141 57 1399 1400 # HT OT + 1142 57 1399 1401 # HT OT + 1143 57 1402 1403 # HT OT + 1144 57 1402 1404 # HT OT + 1145 57 1405 1406 # HT OT + 1146 57 1405 1407 # HT OT + 1147 57 1408 1409 # HT OT + 1148 57 1408 1410 # HT OT + 1149 57 1411 1412 # HT OT + 1150 57 1411 1413 # HT OT + 1151 57 1414 1415 # HT OT + 1152 57 1414 1416 # HT OT + 1153 57 1417 1418 # HT OT + 1154 57 1417 1419 # HT OT + 1155 57 1420 1421 # HT OT + 1156 57 1420 1422 # HT OT + 1157 57 1423 1424 # HT OT + 1158 57 1423 1425 # HT OT + 1159 57 1426 1427 # HT OT + 1160 57 1426 1428 # HT OT + 1161 57 1429 1430 # HT OT + 1162 57 1429 1431 # HT OT + 1163 57 1432 1433 # HT OT + 1164 57 1432 1434 # HT OT + 1165 57 1435 1436 # HT OT + 1166 57 1435 1437 # HT OT + 1167 57 1439 1440 # HT OT + 1168 57 1439 1441 # HT OT + 1169 57 1442 1443 # HT OT + 1170 57 1442 1444 # HT OT + 1171 57 1445 1446 # HT OT + 1172 57 1445 1447 # HT OT + 1173 57 1449 1450 # HT OT + 1174 57 1449 1451 # HT OT + 1175 57 1452 1453 # HT OT + 1176 57 1452 1454 # HT OT + 1177 57 1455 1456 # HT OT + 1178 57 1455 1457 # HT OT + 1179 57 1458 1459 # HT OT + 1180 57 1458 1460 # HT OT + 1181 57 1461 1462 # HT OT + 1182 57 1461 1463 # HT OT + 1183 57 1464 1465 # HT OT + 1184 57 1464 1466 # HT OT + 1185 57 1467 1468 # HT OT + 1186 57 1467 1469 # HT OT + 1187 57 1470 1471 # HT OT + 1188 57 1470 1472 # HT OT + 1189 57 1473 1474 # HT OT + 1190 57 1473 1475 # HT OT + 1191 57 1476 1477 # HT OT + 1192 57 1476 1478 # HT OT + 1193 57 1479 1480 # HT OT + 1194 57 1479 1481 # HT OT + 1195 57 1482 1483 # HT OT + 1196 57 1482 1484 # HT OT + 1197 57 1485 1486 # HT OT + 1198 57 1485 1487 # HT OT + 1199 57 1488 1489 # HT OT + 1200 57 1488 1490 # HT OT + 1201 57 1491 1492 # HT OT + 1202 57 1491 1493 # HT OT + 1203 57 1494 1495 # HT OT + 1204 57 1494 1496 # HT OT + 1205 57 1497 1498 # HT OT + 1206 57 1497 1499 # HT OT + 1207 57 1500 1501 # HT OT + 1208 57 1500 1502 # HT OT + 1209 57 1503 1504 # HT OT + 1210 57 1503 1505 # HT OT + 1211 57 1506 1507 # HT OT + 1212 57 1506 1508 # HT OT + 1213 57 1509 1510 # HT OT + 1214 57 1509 1511 # HT OT + 1215 57 1512 1513 # HT OT + 1216 57 1512 1514 # HT OT + 1217 57 1515 1516 # HT OT + 1218 57 1515 1517 # HT OT + 1219 57 1518 1519 # HT OT + 1220 57 1518 1520 # HT OT + 1221 57 1521 1522 # HT OT + 1222 57 1521 1523 # HT OT + 1223 57 1524 1525 # HT OT + 1224 57 1524 1526 # HT OT + 1225 57 1527 1528 # HT OT + 1226 57 1527 1529 # HT OT + 1227 57 1530 1531 # HT OT + 1228 57 1530 1532 # HT OT + 1229 57 1533 1534 # HT OT + 1230 57 1533 1535 # HT OT + 1231 57 1536 1537 # HT OT + 1232 57 1536 1538 # HT OT + 1233 57 1539 1540 # HT OT + 1234 57 1539 1541 # HT OT + 1235 57 1542 1543 # HT OT + 1236 57 1542 1544 # HT OT + 1237 57 1545 1546 # HT OT + 1238 57 1545 1547 # HT OT + 1239 57 1548 1549 # HT OT + 1240 57 1548 1550 # HT OT + 1241 57 1551 1552 # HT OT + 1242 57 1551 1553 # HT OT + 1243 57 1554 1555 # HT OT + 1244 57 1554 1556 # HT OT + 1245 57 1557 1558 # HT OT + 1246 57 1557 1559 # HT OT + 1247 57 1560 1561 # HT OT + 1248 57 1560 1562 # HT OT + 1249 57 1563 1564 # HT OT + 1250 57 1563 1565 # HT OT + 1251 57 1566 1567 # HT OT + 1252 57 1566 1568 # HT OT + 1253 57 1569 1570 # HT OT + 1254 57 1569 1571 # HT OT + 1255 57 1572 1573 # HT OT + 1256 57 1572 1574 # HT OT + 1257 57 1575 1576 # HT OT + 1258 57 1575 1577 # HT OT + 1259 57 1578 1579 # HT OT + 1260 57 1578 1580 # HT OT + 1261 57 1581 1582 # HT OT + 1262 57 1581 1583 # HT OT + 1263 57 1584 1585 # HT OT + 1264 57 1584 1586 # HT OT 1265 57 1587 1588 # HT OT 1266 57 1587 1589 # HT OT 1267 57 1590 1591 # HT OT @@ -3441,54 +3441,54 @@ Bonds 1304 57 1644 1646 # HT OT 1305 57 1647 1648 # HT OT 1306 57 1647 1649 # HT OT - 1307 57 1651 1652 # HT OT - 1308 57 1651 1653 # HT OT - 1309 57 1654 1655 # HT OT - 1310 57 1654 1656 # HT OT - 1311 57 1657 1658 # HT OT - 1312 57 1657 1659 # HT OT - 1313 57 1660 1661 # HT OT - 1314 57 1660 1662 # HT OT - 1315 57 1663 1664 # HT OT - 1316 57 1663 1665 # HT OT - 1317 57 1666 1667 # HT OT - 1318 57 1666 1668 # HT OT - 1319 57 1669 1670 # HT OT - 1320 57 1669 1671 # HT OT - 1321 57 1672 1673 # HT OT - 1322 57 1672 1674 # HT OT - 1323 57 1675 1676 # HT OT - 1324 57 1675 1677 # HT OT - 1325 57 1678 1679 # HT OT - 1326 57 1678 1680 # HT OT - 1327 57 1681 1682 # HT OT - 1328 57 1681 1683 # HT OT - 1329 57 1684 1685 # HT OT - 1330 57 1684 1686 # HT OT - 1331 57 1687 1688 # HT OT - 1332 57 1687 1689 # HT OT - 1333 57 1690 1691 # HT OT - 1334 57 1690 1692 # HT OT - 1335 57 1693 1694 # HT OT - 1336 57 1693 1695 # HT OT - 1337 57 1696 1697 # HT OT - 1338 57 1696 1698 # HT OT - 1339 57 1699 1700 # HT OT - 1340 57 1699 1701 # HT OT - 1341 57 1702 1703 # HT OT - 1342 57 1702 1704 # HT OT - 1343 57 1705 1706 # HT OT - 1344 57 1705 1707 # HT OT - 1345 57 1708 1709 # HT OT - 1346 57 1708 1710 # HT OT - 1347 57 1711 1712 # HT OT - 1348 57 1711 1713 # HT OT - 1349 57 1714 1715 # HT OT - 1350 57 1714 1716 # HT OT - 1351 57 1717 1718 # HT OT - 1352 57 1717 1719 # HT OT - 1353 57 1720 1721 # HT OT - 1354 57 1720 1722 # HT OT + 1307 57 1650 1651 # HT OT + 1308 57 1650 1652 # HT OT + 1309 57 1653 1654 # HT OT + 1310 57 1653 1655 # HT OT + 1311 57 1656 1657 # HT OT + 1312 57 1656 1658 # HT OT + 1313 57 1659 1660 # HT OT + 1314 57 1659 1661 # HT OT + 1315 57 1662 1663 # HT OT + 1316 57 1662 1664 # HT OT + 1317 57 1665 1666 # HT OT + 1318 57 1665 1667 # HT OT + 1319 57 1668 1669 # HT OT + 1320 57 1668 1670 # HT OT + 1321 57 1671 1672 # HT OT + 1322 57 1671 1673 # HT OT + 1323 57 1674 1675 # HT OT + 1324 57 1674 1676 # HT OT + 1325 57 1677 1678 # HT OT + 1326 57 1677 1679 # HT OT + 1327 57 1680 1681 # HT OT + 1328 57 1680 1682 # HT OT + 1329 57 1683 1684 # HT OT + 1330 57 1683 1685 # HT OT + 1331 57 1686 1687 # HT OT + 1332 57 1686 1688 # HT OT + 1333 57 1689 1690 # HT OT + 1334 57 1689 1691 # HT OT + 1335 57 1692 1693 # HT OT + 1336 57 1692 1694 # HT OT + 1337 57 1695 1696 # HT OT + 1338 57 1695 1697 # HT OT + 1339 57 1698 1699 # HT OT + 1340 57 1698 1700 # HT OT + 1341 57 1701 1702 # HT OT + 1342 57 1701 1703 # HT OT + 1343 57 1704 1705 # HT OT + 1344 57 1704 1706 # HT OT + 1345 57 1707 1708 # HT OT + 1346 57 1707 1709 # HT OT + 1347 57 1710 1711 # HT OT + 1348 57 1710 1712 # HT OT + 1349 57 1713 1714 # HT OT + 1350 57 1713 1715 # HT OT + 1351 57 1716 1717 # HT OT + 1352 57 1716 1718 # HT OT + 1353 57 1719 1720 # HT OT + 1354 57 1719 1721 # HT OT 1355 57 1723 1724 # HT OT 1356 57 1723 1725 # HT OT 1357 57 1726 1727 # HT OT @@ -3599,42 +3599,42 @@ Bonds 1462 57 1882 1884 # HT OT 1463 57 1885 1886 # HT OT 1464 57 1885 1887 # HT OT - 1465 57 1888 1889 # HT OT - 1466 57 1888 1890 # HT OT - 1467 57 1891 1892 # HT OT - 1468 57 1891 1893 # HT OT - 1469 57 1894 1895 # HT OT - 1470 57 1894 1896 # HT OT - 1471 57 1897 1898 # HT OT - 1472 57 1897 1899 # HT OT - 1473 57 1900 1901 # HT OT - 1474 57 1900 1902 # HT OT - 1475 57 1903 1904 # HT OT - 1476 57 1903 1905 # HT OT - 1477 57 1906 1907 # HT OT - 1478 57 1906 1908 # HT OT - 1479 57 1909 1910 # HT OT - 1480 57 1909 1911 # HT OT - 1481 57 1913 1914 # HT OT - 1482 57 1913 1915 # HT OT - 1483 57 1916 1917 # HT OT - 1484 57 1916 1918 # HT OT - 1485 57 1919 1920 # HT OT - 1486 57 1919 1921 # HT OT - 1487 57 1922 1923 # HT OT - 1488 57 1922 1924 # HT OT - 1489 57 1925 1926 # HT OT - 1490 57 1925 1927 # HT OT - 1491 57 1928 1929 # HT OT - 1492 57 1928 1930 # HT OT - 1493 57 1931 1932 # HT OT - 1494 57 1931 1933 # HT OT - 1495 57 1934 1935 # HT OT - 1496 57 1934 1936 # HT OT - 1497 57 1937 1938 # HT OT - 1498 57 1937 1939 # HT OT - 1499 57 1940 1941 # HT OT - 1500 57 1940 1942 # HT OT + 1465 57 1889 1890 # HT OT + 1466 57 1889 1891 # HT OT + 1467 57 1892 1893 # HT OT + 1468 57 1892 1894 # HT OT + 1469 57 1896 1897 # HT OT + 1470 57 1896 1898 # HT OT + 1471 57 1899 1900 # HT OT + 1472 57 1899 1901 # HT OT + 1473 57 1902 1903 # HT OT + 1474 57 1902 1904 # HT OT + 1475 57 1905 1906 # HT OT + 1476 57 1905 1907 # HT OT + 1477 57 1908 1909 # HT OT + 1478 57 1908 1910 # HT OT + 1479 57 1911 1912 # HT OT + 1480 57 1911 1913 # HT OT + 1481 57 1914 1915 # HT OT + 1482 57 1914 1916 # HT OT + 1483 57 1917 1918 # HT OT + 1484 57 1917 1919 # HT OT + 1485 57 1920 1921 # HT OT + 1486 57 1920 1922 # HT OT + 1487 57 1923 1924 # HT OT + 1488 57 1923 1925 # HT OT + 1489 57 1926 1927 # HT OT + 1490 57 1926 1928 # HT OT + 1491 57 1929 1930 # HT OT + 1492 57 1929 1931 # HT OT + 1493 57 1932 1933 # HT OT + 1494 57 1932 1934 # HT OT + 1495 57 1935 1936 # HT OT + 1496 57 1935 1937 # HT OT + 1497 57 1938 1939 # HT OT + 1498 57 1938 1940 # HT OT + 1499 57 1941 1942 # HT OT + 1500 57 1941 1943 # HT OT 1501 57 1944 1945 # HT OT 1502 57 1944 1946 # HT OT 1503 57 1947 1948 # HT OT @@ -3643,10 +3643,10 @@ Bonds 1506 57 1950 1952 # HT OT 1507 57 1953 1954 # HT OT 1508 57 1953 1955 # HT OT - 1509 57 1957 1958 # HT OT - 1510 57 1957 1959 # HT OT - 1511 57 1960 1961 # HT OT - 1512 57 1960 1962 # HT OT + 1509 57 1956 1957 # HT OT + 1510 57 1956 1958 # HT OT + 1511 57 1959 1960 # HT OT + 1512 57 1959 1961 # HT OT 1513 57 1963 1964 # HT OT 1514 57 1963 1965 # HT OT 1515 57 1966 1967 # HT OT @@ -4810,40 +4810,40 @@ Angles 1035 93 583 582 584 # HT OT HT 1036 93 586 585 587 # HT OT HT 1037 93 589 588 590 # HT OT HT - 1038 93 593 592 594 # HT OT HT - 1039 93 596 595 597 # HT OT HT - 1040 93 599 598 600 # HT OT HT - 1041 93 602 601 603 # HT OT HT - 1042 93 605 604 606 # HT OT HT - 1043 93 608 607 609 # HT OT HT - 1044 93 611 610 612 # HT OT HT - 1045 93 614 613 615 # HT OT HT - 1046 93 617 616 618 # HT OT HT - 1047 93 620 619 621 # HT OT HT - 1048 93 623 622 624 # HT OT HT - 1049 93 626 625 627 # HT OT HT - 1050 93 629 628 630 # HT OT HT - 1051 93 632 631 633 # HT OT HT - 1052 93 635 634 636 # HT OT HT - 1053 93 638 637 639 # HT OT HT - 1054 93 641 640 642 # HT OT HT - 1055 93 644 643 645 # HT OT HT - 1056 93 647 646 648 # HT OT HT - 1057 93 650 649 651 # HT OT HT - 1058 93 653 652 654 # HT OT HT - 1059 93 656 655 657 # HT OT HT - 1060 93 659 658 660 # HT OT HT - 1061 93 662 661 663 # HT OT HT - 1062 93 665 664 666 # HT OT HT - 1063 93 668 667 669 # HT OT HT - 1064 93 671 670 672 # HT OT HT - 1065 93 674 673 675 # HT OT HT - 1066 93 677 676 678 # 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HT OT HT + 1117 93 831 830 832 # HT OT HT + 1118 93 834 833 835 # HT OT HT + 1119 93 837 836 838 # HT OT HT + 1120 93 840 839 841 # HT OT HT + 1121 93 843 842 844 # HT OT HT + 1122 93 846 845 847 # HT OT HT 1123 93 849 848 850 # HT OT HT 1124 93 852 851 853 # HT OT HT 1125 93 855 854 856 # HT OT HT 1126 93 858 857 859 # HT OT HT - 1127 93 862 861 863 # HT OT HT + 1127 93 861 860 862 # HT OT HT 1128 93 865 864 866 # HT OT HT 1129 93 868 867 869 # HT OT HT 1130 93 871 870 872 # HT OT HT @@ -4913,35 +4913,35 @@ Angles 1138 93 895 894 896 # HT OT HT 1139 93 898 897 899 # HT OT HT 1140 93 901 900 902 # HT OT HT - 1141 93 905 904 906 # HT OT HT - 1142 93 908 907 909 # HT OT HT - 1143 93 911 910 912 # HT OT HT - 1144 93 914 913 915 # HT OT HT - 1145 93 917 916 918 # HT OT HT - 1146 93 920 919 921 # HT OT HT - 1147 93 923 922 924 # HT OT HT - 1148 93 926 925 927 # HT OT HT - 1149 93 929 928 930 # HT OT HT - 1150 93 932 931 933 # HT OT HT - 1151 93 935 934 936 # HT OT HT - 1152 93 938 937 939 # HT OT HT - 1153 93 941 940 942 # HT OT HT - 1154 93 944 943 945 # HT OT HT - 1155 93 947 946 948 # HT OT HT - 1156 93 950 949 951 # HT OT HT - 1157 93 953 952 954 # HT OT HT - 1158 93 956 955 957 # HT OT HT - 1159 93 960 959 961 # HT OT HT - 1160 93 963 962 964 # HT OT HT - 1161 93 966 965 967 # HT OT HT - 1162 93 969 968 970 # HT OT HT - 1163 93 972 971 973 # HT OT HT - 1164 93 975 974 976 # HT OT HT - 1165 93 978 977 979 # HT OT HT - 1166 93 981 980 982 # HT OT HT - 1167 93 984 983 985 # HT OT HT - 1168 93 987 986 988 # HT OT HT - 1169 93 990 989 991 # HT OT HT + 1141 93 904 903 905 # HT OT HT + 1142 93 907 906 908 # HT OT HT + 1143 93 910 909 911 # HT OT HT + 1144 93 913 912 914 # HT OT HT + 1145 93 916 915 917 # HT OT HT + 1146 93 919 918 920 # HT OT HT + 1147 93 922 921 923 # HT OT HT + 1148 93 925 924 926 # HT OT HT + 1149 93 928 927 929 # HT OT HT + 1150 93 931 930 932 # HT OT HT + 1151 93 934 933 935 # HT OT HT + 1152 93 937 936 938 # HT OT HT + 1153 93 940 939 941 # HT OT HT + 1154 93 943 942 944 # 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HT OT HT + 1202 93 1089 1088 1090 # HT OT HT + 1203 93 1092 1091 1093 # HT OT HT 1204 93 1096 1095 1097 # HT OT HT 1205 93 1099 1098 1100 # HT OT HT 1206 93 1102 1101 1103 # HT OT HT @@ -4986,158 +4986,158 @@ Angles 1211 93 1117 1116 1118 # HT OT HT 1212 93 1120 1119 1121 # HT OT HT 1213 93 1123 1122 1124 # HT OT HT - 1214 93 1126 1125 1127 # HT OT HT - 1215 93 1129 1128 1130 # HT OT HT - 1216 93 1132 1131 1133 # HT OT HT - 1217 93 1135 1134 1136 # HT OT HT - 1218 93 1138 1137 1139 # HT OT HT - 1219 93 1141 1140 1142 # HT OT HT - 1220 93 1144 1143 1145 # HT OT HT - 1221 93 1147 1146 1148 # HT OT HT - 1222 93 1150 1149 1151 # HT OT HT - 1223 93 1153 1152 1154 # HT OT HT - 1224 93 1156 1155 1157 # HT OT HT - 1225 93 1159 1158 1160 # HT OT HT - 1226 93 1162 1161 1163 # HT OT HT - 1227 93 1165 1164 1166 # HT OT HT - 1228 93 1168 1167 1169 # HT OT HT - 1229 93 1171 1170 1172 # HT OT HT - 1230 93 1174 1173 1175 # HT OT HT - 1231 93 1177 1176 1178 # HT OT HT - 1232 93 1180 1179 1181 # HT OT HT - 1233 93 1183 1182 1184 # HT OT HT - 1234 93 1186 1185 1187 # HT OT HT - 1235 93 1189 1188 1190 # HT OT HT - 1236 93 1192 1191 1193 # HT OT HT - 1237 93 1195 1194 1196 # HT OT HT - 1238 93 1198 1197 1199 # HT OT HT - 1239 93 1201 1200 1202 # HT OT HT - 1240 93 1204 1203 1205 # HT OT HT - 1241 93 1207 1206 1208 # HT OT HT - 1242 93 1210 1209 1211 # HT OT HT - 1243 93 1213 1212 1214 # HT OT HT - 1244 93 1216 1215 1217 # HT OT HT - 1245 93 1219 1218 1220 # HT OT HT - 1246 93 1222 1221 1223 # HT OT HT - 1247 93 1225 1224 1226 # HT OT HT - 1248 93 1228 1227 1229 # HT OT HT - 1249 93 1231 1230 1232 # HT OT HT - 1250 93 1234 1233 1235 # HT OT HT - 1251 93 1237 1236 1238 # HT OT HT - 1252 93 1240 1239 1241 # HT OT HT - 1253 93 1243 1242 1244 # HT OT HT - 1254 93 1246 1245 1247 # HT OT HT - 1255 93 1249 1248 1250 # HT OT HT - 1256 93 1252 1251 1253 # HT OT HT - 1257 93 1255 1254 1256 # HT OT HT - 1258 93 1258 1257 1259 # HT OT HT - 1259 93 1262 1261 1263 # HT OT HT - 1260 93 1265 1264 1266 # HT OT HT - 1261 93 1268 1267 1269 # HT OT HT - 1262 93 1271 1270 1272 # HT OT HT - 1263 93 1274 1273 1275 # HT OT HT - 1264 93 1277 1276 1278 # HT OT HT - 1265 93 1280 1279 1281 # HT OT HT - 1266 93 1283 1282 1284 # HT OT HT - 1267 93 1286 1285 1287 # HT OT HT - 1268 93 1289 1288 1290 # HT OT HT - 1269 93 1292 1291 1293 # HT OT HT - 1270 93 1295 1294 1296 # HT OT HT - 1271 93 1298 1297 1299 # HT OT HT - 1272 93 1301 1300 1302 # HT OT HT - 1273 93 1304 1303 1305 # HT OT HT - 1274 93 1307 1306 1308 # HT OT HT - 1275 93 1310 1309 1311 # HT OT HT - 1276 93 1314 1313 1315 # HT OT HT - 1277 93 1317 1316 1318 # HT OT HT - 1278 93 1320 1319 1321 # HT OT HT - 1279 93 1323 1322 1324 # HT OT HT - 1280 93 1326 1325 1327 # HT OT HT - 1281 93 1329 1328 1330 # HT OT HT - 1282 93 1332 1331 1333 # HT OT HT - 1283 93 1335 1334 1336 # HT OT HT - 1284 93 1338 1337 1339 # HT OT HT - 1285 93 1341 1340 1342 # HT OT HT - 1286 93 1344 1343 1345 # HT OT HT - 1287 93 1347 1346 1348 # HT OT HT - 1288 93 1350 1349 1351 # HT OT HT - 1289 93 1353 1352 1354 # HT OT HT - 1290 93 1356 1355 1357 # HT OT HT - 1291 93 1359 1358 1360 # HT OT HT - 1292 93 1362 1361 1363 # HT OT HT - 1293 93 1365 1364 1366 # HT OT HT - 1294 93 1368 1367 1369 # HT OT HT - 1295 93 1371 1370 1372 # HT OT HT - 1296 93 1374 1373 1375 # HT OT HT - 1297 93 1377 1376 1378 # HT OT HT - 1298 93 1380 1379 1381 # HT OT HT - 1299 93 1383 1382 1384 # HT OT HT - 1300 93 1386 1385 1387 # HT OT HT - 1301 93 1389 1388 1390 # HT OT HT - 1302 93 1392 1391 1393 # HT OT HT - 1303 93 1395 1394 1396 # HT OT HT - 1304 93 1398 1397 1399 # HT OT HT - 1305 93 1401 1400 1402 # HT OT HT - 1306 93 1404 1403 1405 # HT OT HT - 1307 93 1407 1406 1408 # HT OT HT - 1308 93 1410 1409 1411 # HT OT HT - 1309 93 1413 1412 1414 # HT OT HT - 1310 93 1416 1415 1417 # HT OT HT - 1311 93 1419 1418 1420 # HT OT HT - 1312 93 1422 1421 1423 # HT OT HT - 1313 93 1425 1424 1426 # HT OT HT - 1314 93 1428 1427 1429 # HT OT HT - 1315 93 1431 1430 1432 # HT OT HT - 1316 93 1434 1433 1435 # HT OT HT - 1317 93 1437 1436 1438 # HT OT HT - 1318 93 1440 1439 1441 # HT OT HT - 1319 93 1443 1442 1444 # HT OT HT - 1320 93 1447 1446 1448 # HT OT HT - 1321 93 1450 1449 1451 # HT OT HT - 1322 93 1453 1452 1454 # HT OT HT - 1323 93 1456 1455 1457 # HT OT HT - 1324 93 1459 1458 1460 # HT OT HT - 1325 93 1462 1461 1463 # HT OT HT - 1326 93 1465 1464 1466 # HT OT HT - 1327 93 1468 1467 1469 # HT OT HT - 1328 93 1471 1470 1472 # HT OT HT - 1329 93 1474 1473 1475 # HT OT HT - 1330 93 1477 1476 1478 # HT OT HT - 1331 93 1480 1479 1481 # HT OT HT - 1332 93 1483 1482 1484 # HT OT HT - 1333 93 1486 1485 1487 # HT OT HT - 1334 93 1489 1488 1490 # HT OT HT - 1335 93 1492 1491 1493 # HT OT HT - 1336 93 1495 1494 1496 # HT OT HT - 1337 93 1498 1497 1499 # HT OT HT - 1338 93 1502 1501 1503 # HT OT HT - 1339 93 1505 1504 1506 # HT OT HT - 1340 93 1508 1507 1509 # HT OT HT - 1341 93 1511 1510 1512 # HT OT HT - 1342 93 1514 1513 1515 # HT OT HT - 1343 93 1517 1516 1518 # HT OT HT - 1344 93 1520 1519 1521 # HT OT HT - 1345 93 1523 1522 1524 # HT OT HT - 1346 93 1526 1525 1527 # HT OT HT - 1347 93 1529 1528 1530 # HT OT HT - 1348 93 1532 1531 1533 # HT OT HT - 1349 93 1535 1534 1536 # HT OT HT - 1350 93 1538 1537 1539 # HT OT HT - 1351 93 1541 1540 1542 # HT OT HT - 1352 93 1544 1543 1545 # HT OT HT - 1353 93 1547 1546 1548 # HT OT HT - 1354 93 1550 1549 1551 # HT OT HT - 1355 93 1553 1552 1554 # HT OT HT - 1356 93 1556 1555 1557 # HT OT HT - 1357 93 1559 1558 1560 # HT OT HT - 1358 93 1562 1561 1563 # HT OT HT - 1359 93 1565 1564 1566 # HT OT HT - 1360 93 1568 1567 1569 # HT OT HT - 1361 93 1571 1570 1572 # HT OT HT - 1362 93 1575 1574 1576 # HT OT HT - 1363 93 1578 1577 1579 # HT OT HT - 1364 93 1581 1580 1582 # HT OT HT - 1365 93 1584 1583 1585 # HT OT HT + 1214 93 1127 1126 1128 # HT OT HT + 1215 93 1130 1129 1131 # HT OT HT + 1216 93 1133 1132 1134 # HT OT HT + 1217 93 1136 1135 1137 # HT OT HT + 1218 93 1139 1138 1140 # HT OT HT + 1219 93 1142 1141 1143 # HT OT HT + 1220 93 1145 1144 1146 # HT OT HT + 1221 93 1148 1147 1149 # HT OT HT + 1222 93 1151 1150 1152 # HT OT HT + 1223 93 1154 1153 1155 # HT OT HT + 1224 93 1157 1156 1158 # HT OT HT + 1225 93 1160 1159 1161 # HT OT HT + 1226 93 1163 1162 1164 # HT OT HT + 1227 93 1166 1165 1167 # HT OT HT + 1228 93 1169 1168 1170 # HT OT HT + 1229 93 1172 1171 1173 # HT OT HT + 1230 93 1175 1174 1176 # HT OT HT + 1231 93 1178 1177 1179 # HT OT HT + 1232 93 1181 1180 1182 # HT OT HT + 1233 93 1184 1183 1185 # HT OT HT + 1234 93 1187 1186 1188 # HT OT HT + 1235 93 1190 1189 1191 # HT OT HT + 1236 93 1193 1192 1194 # HT OT HT + 1237 93 1196 1195 1197 # HT OT HT + 1238 93 1199 1198 1200 # HT OT HT + 1239 93 1202 1201 1203 # HT OT HT + 1240 93 1206 1205 1207 # HT OT HT + 1241 93 1209 1208 1210 # HT OT HT + 1242 93 1212 1211 1213 # HT OT HT + 1243 93 1215 1214 1216 # HT OT HT + 1244 93 1219 1218 1220 # HT OT HT + 1245 93 1222 1221 1223 # HT OT HT + 1246 93 1225 1224 1226 # HT OT HT + 1247 93 1228 1227 1229 # HT OT HT + 1248 93 1231 1230 1232 # HT OT HT + 1249 93 1234 1233 1235 # HT OT HT + 1250 93 1237 1236 1238 # HT OT HT + 1251 93 1240 1239 1241 # HT OT HT + 1252 93 1243 1242 1244 # HT OT HT + 1253 93 1246 1245 1247 # HT OT HT + 1254 93 1249 1248 1250 # HT OT HT + 1255 93 1252 1251 1253 # HT OT HT + 1256 93 1255 1254 1256 # HT OT HT + 1257 93 1258 1257 1259 # HT OT HT + 1258 93 1261 1260 1262 # HT OT HT + 1259 93 1264 1263 1265 # HT OT HT + 1260 93 1267 1266 1268 # HT OT HT + 1261 93 1270 1269 1271 # HT OT HT + 1262 93 1273 1272 1274 # HT OT HT + 1263 93 1276 1275 1277 # HT OT HT + 1264 93 1279 1278 1280 # HT OT HT + 1265 93 1282 1281 1283 # HT OT HT + 1266 93 1285 1284 1286 # HT OT HT + 1267 93 1288 1287 1289 # HT OT HT + 1268 93 1291 1290 1292 # HT OT HT + 1269 93 1294 1293 1295 # HT OT HT + 1270 93 1297 1296 1298 # HT OT HT + 1271 93 1300 1299 1301 # HT OT HT + 1272 93 1303 1302 1304 # HT OT HT + 1273 93 1306 1305 1307 # HT OT HT + 1274 93 1309 1308 1310 # HT OT HT + 1275 93 1312 1311 1313 # HT OT HT + 1276 93 1315 1314 1316 # HT OT HT + 1277 93 1318 1317 1319 # HT OT HT + 1278 93 1321 1320 1322 # HT OT HT + 1279 93 1324 1323 1325 # HT OT HT + 1280 93 1327 1326 1328 # HT OT HT + 1281 93 1330 1329 1331 # HT OT HT + 1282 93 1333 1332 1334 # HT OT HT + 1283 93 1336 1335 1337 # HT OT HT + 1284 93 1339 1338 1340 # HT OT HT + 1285 93 1342 1341 1343 # HT OT HT + 1286 93 1345 1344 1346 # HT OT HT + 1287 93 1349 1348 1350 # HT OT HT + 1288 93 1352 1351 1353 # HT OT HT + 1289 93 1355 1354 1356 # HT OT HT + 1290 93 1358 1357 1359 # HT OT HT + 1291 93 1361 1360 1362 # HT OT HT + 1292 93 1364 1363 1365 # HT OT HT + 1293 93 1367 1366 1368 # HT OT HT + 1294 93 1370 1369 1371 # HT OT HT + 1295 93 1373 1372 1374 # HT OT HT + 1296 93 1376 1375 1377 # HT OT HT + 1297 93 1379 1378 1380 # HT OT HT + 1298 93 1382 1381 1383 # HT OT HT + 1299 93 1385 1384 1386 # HT OT HT + 1300 93 1388 1387 1389 # HT OT HT + 1301 93 1391 1390 1392 # HT OT HT + 1302 93 1394 1393 1395 # HT OT HT + 1303 93 1397 1396 1398 # HT OT HT + 1304 93 1400 1399 1401 # HT OT HT + 1305 93 1403 1402 1404 # HT OT HT + 1306 93 1406 1405 1407 # HT OT HT + 1307 93 1409 1408 1410 # HT OT HT + 1308 93 1412 1411 1413 # HT OT HT + 1309 93 1415 1414 1416 # HT OT HT + 1310 93 1418 1417 1419 # HT OT HT + 1311 93 1421 1420 1422 # HT OT HT + 1312 93 1424 1423 1425 # HT OT HT + 1313 93 1427 1426 1428 # HT OT HT + 1314 93 1430 1429 1431 # HT OT HT + 1315 93 1433 1432 1434 # HT OT HT + 1316 93 1436 1435 1437 # HT OT HT + 1317 93 1440 1439 1441 # HT OT HT + 1318 93 1443 1442 1444 # HT OT HT + 1319 93 1446 1445 1447 # HT OT HT + 1320 93 1450 1449 1451 # HT OT HT + 1321 93 1453 1452 1454 # HT OT HT + 1322 93 1456 1455 1457 # HT OT HT + 1323 93 1459 1458 1460 # HT OT HT + 1324 93 1462 1461 1463 # HT OT HT + 1325 93 1465 1464 1466 # HT OT HT + 1326 93 1468 1467 1469 # HT OT HT + 1327 93 1471 1470 1472 # HT OT HT + 1328 93 1474 1473 1475 # HT OT HT + 1329 93 1477 1476 1478 # HT OT HT + 1330 93 1480 1479 1481 # HT OT HT + 1331 93 1483 1482 1484 # HT OT HT + 1332 93 1486 1485 1487 # HT OT HT + 1333 93 1489 1488 1490 # HT OT HT + 1334 93 1492 1491 1493 # HT OT HT + 1335 93 1495 1494 1496 # HT OT HT + 1336 93 1498 1497 1499 # HT OT HT + 1337 93 1501 1500 1502 # HT OT HT + 1338 93 1504 1503 1505 # HT OT HT + 1339 93 1507 1506 1508 # HT OT HT + 1340 93 1510 1509 1511 # HT OT HT + 1341 93 1513 1512 1514 # HT OT HT + 1342 93 1516 1515 1517 # HT OT HT + 1343 93 1519 1518 1520 # HT OT HT + 1344 93 1522 1521 1523 # HT OT HT + 1345 93 1525 1524 1526 # HT OT HT + 1346 93 1528 1527 1529 # HT OT HT + 1347 93 1531 1530 1532 # HT OT HT + 1348 93 1534 1533 1535 # HT OT HT + 1349 93 1537 1536 1538 # HT OT HT + 1350 93 1540 1539 1541 # HT OT HT + 1351 93 1543 1542 1544 # HT OT HT + 1352 93 1546 1545 1547 # HT OT HT + 1353 93 1549 1548 1550 # HT OT HT + 1354 93 1552 1551 1553 # HT OT HT + 1355 93 1555 1554 1556 # HT OT HT + 1356 93 1558 1557 1559 # HT OT HT + 1357 93 1561 1560 1562 # HT OT HT + 1358 93 1564 1563 1565 # HT OT HT + 1359 93 1567 1566 1568 # HT OT HT + 1360 93 1570 1569 1571 # HT OT HT + 1361 93 1573 1572 1574 # HT OT HT + 1362 93 1576 1575 1577 # HT OT HT + 1363 93 1579 1578 1580 # HT OT HT + 1364 93 1582 1581 1583 # HT OT HT + 1365 93 1585 1584 1586 # HT OT HT 1366 93 1588 1587 1589 # HT OT HT 1367 93 1591 1590 1592 # HT OT HT 1368 93 1594 1593 1595 # HT OT HT @@ -5159,30 +5159,30 @@ Angles 1384 93 1642 1641 1643 # HT OT HT 1385 93 1645 1644 1646 # HT OT HT 1386 93 1648 1647 1649 # HT OT HT - 1387 93 1652 1651 1653 # HT OT HT - 1388 93 1655 1654 1656 # HT OT HT - 1389 93 1658 1657 1659 # HT OT HT - 1390 93 1661 1660 1662 # HT OT HT - 1391 93 1664 1663 1665 # HT OT HT - 1392 93 1667 1666 1668 # HT OT HT - 1393 93 1670 1669 1671 # HT OT HT - 1394 93 1673 1672 1674 # HT OT HT - 1395 93 1676 1675 1677 # HT OT HT - 1396 93 1679 1678 1680 # HT OT HT - 1397 93 1682 1681 1683 # HT OT HT - 1398 93 1685 1684 1686 # HT OT HT - 1399 93 1688 1687 1689 # HT OT HT - 1400 93 1691 1690 1692 # HT OT HT - 1401 93 1694 1693 1695 # HT OT HT - 1402 93 1697 1696 1698 # HT OT HT - 1403 93 1700 1699 1701 # HT OT HT - 1404 93 1703 1702 1704 # HT OT HT - 1405 93 1706 1705 1707 # HT OT HT - 1406 93 1709 1708 1710 # HT OT HT - 1407 93 1712 1711 1713 # HT OT HT - 1408 93 1715 1714 1716 # HT OT HT - 1409 93 1718 1717 1719 # HT OT HT - 1410 93 1721 1720 1722 # HT OT HT + 1387 93 1651 1650 1652 # HT OT HT + 1388 93 1654 1653 1655 # HT OT HT + 1389 93 1657 1656 1658 # HT OT HT + 1390 93 1660 1659 1661 # HT OT HT + 1391 93 1663 1662 1664 # HT OT HT + 1392 93 1666 1665 1667 # HT OT HT + 1393 93 1669 1668 1670 # HT OT HT + 1394 93 1672 1671 1673 # HT OT HT + 1395 93 1675 1674 1676 # HT OT HT + 1396 93 1678 1677 1679 # HT OT HT + 1397 93 1681 1680 1682 # HT OT HT + 1398 93 1684 1683 1685 # HT OT HT + 1399 93 1687 1686 1688 # HT OT HT + 1400 93 1690 1689 1691 # HT OT HT + 1401 93 1693 1692 1694 # HT OT HT + 1402 93 1696 1695 1697 # HT OT HT + 1403 93 1699 1698 1700 # HT OT HT + 1404 93 1702 1701 1703 # HT OT HT + 1405 93 1705 1704 1706 # HT OT HT + 1406 93 1708 1707 1709 # HT OT HT + 1407 93 1711 1710 1712 # HT OT HT + 1408 93 1714 1713 1715 # HT OT HT + 1409 93 1717 1716 1718 # HT OT HT + 1410 93 1720 1719 1721 # HT OT HT 1411 93 1724 1723 1725 # HT OT HT 1412 93 1727 1726 1728 # HT OT HT 1413 93 1730 1729 1731 # HT OT HT @@ -5238,30 +5238,30 @@ Angles 1463 93 1880 1879 1881 # HT OT HT 1464 93 1883 1882 1884 # HT OT HT 1465 93 1886 1885 1887 # HT OT HT - 1466 93 1889 1888 1890 # HT OT HT - 1467 93 1892 1891 1893 # HT OT HT - 1468 93 1895 1894 1896 # HT OT HT - 1469 93 1898 1897 1899 # HT OT HT - 1470 93 1901 1900 1902 # HT OT HT - 1471 93 1904 1903 1905 # HT OT HT - 1472 93 1907 1906 1908 # HT OT HT - 1473 93 1910 1909 1911 # HT OT HT - 1474 93 1914 1913 1915 # HT OT HT - 1475 93 1917 1916 1918 # HT OT HT - 1476 93 1920 1919 1921 # HT OT HT - 1477 93 1923 1922 1924 # HT OT HT - 1478 93 1926 1925 1927 # HT OT HT - 1479 93 1929 1928 1930 # HT OT HT - 1480 93 1932 1931 1933 # HT OT HT - 1481 93 1935 1934 1936 # HT OT HT - 1482 93 1938 1937 1939 # HT OT HT - 1483 93 1941 1940 1942 # HT OT HT + 1466 93 1890 1889 1891 # HT OT HT + 1467 93 1893 1892 1894 # HT OT HT + 1468 93 1897 1896 1898 # HT OT HT + 1469 93 1900 1899 1901 # HT OT HT + 1470 93 1903 1902 1904 # HT OT HT + 1471 93 1906 1905 1907 # HT OT HT + 1472 93 1909 1908 1910 # HT OT HT + 1473 93 1912 1911 1913 # HT OT HT + 1474 93 1915 1914 1916 # HT OT HT + 1475 93 1918 1917 1919 # HT OT HT + 1476 93 1921 1920 1922 # HT OT HT + 1477 93 1924 1923 1925 # HT OT HT + 1478 93 1927 1926 1928 # HT OT HT + 1479 93 1930 1929 1931 # HT OT HT + 1480 93 1933 1932 1934 # HT OT HT + 1481 93 1936 1935 1937 # HT OT HT + 1482 93 1939 1938 1940 # HT OT HT + 1483 93 1942 1941 1943 # HT OT HT 1484 93 1945 1944 1946 # HT OT HT 1485 93 1948 1947 1949 # HT OT HT 1486 93 1951 1950 1952 # HT OT HT 1487 93 1954 1953 1955 # HT OT HT - 1488 93 1958 1957 1959 # HT OT HT - 1489 93 1961 1960 1962 # HT OT HT + 1488 93 1957 1956 1958 # HT OT HT + 1489 93 1960 1959 1961 # HT OT HT 1490 93 1964 1963 1965 # HT OT HT 1491 93 1967 1966 1968 # HT OT HT diff --git a/tools/ch2lmp/example/1ac7.in b/tools/ch2lmp/example/1ac7.in index 87d64ab0d6..97a471845a 100644 --- a/tools/ch2lmp/example/1ac7.in +++ b/tools/ch2lmp/example/1ac7.in @@ -1,4 +1,4 @@ -# Created by charmm2lammps v1.9.1 on Wed Oct 5 18:18:20 EDT 2016 +# Created by charmm2lammps v1.9.1 on Sun Jan 28 05:46:18 EST 2018 # Command: charmm2lammps.pl -water -ions -border=2.0 all27_na 1ac7 units real diff --git a/tools/ch2lmp/example/1ac7.log b/tools/ch2lmp/example/1ac7.log index b3ee181413..e5367711ca 100644 --- a/tools/ch2lmp/example/1ac7.log +++ b/tools/ch2lmp/example/1ac7.log @@ -1,7 +1,7 @@ -LAMMPS (5 Oct 2016) -package omp 0 -WARNING: OpenMP support not enabled during compilation; using 1 thread only. (../fix_omp.cpp:123) -# Created by charmm2lammps v1.9.1 on Wed Oct 5 18:18:20 EDT 2016 +LAMMPS (17 Jan 2018) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) + using 1 OpenMP thread(s) per MPI task +# Created by charmm2lammps v1.9.1 on Sun Jan 28 05:46:18 EST 2018 # Command: charmm2lammps.pl -water -ions -border=2.0 all27_na 1ac7 units real @@ -19,7 +19,7 @@ kspace_style pppm 1e-6 read_data 1ac7.data orthogonal box = (-14.087 -1.88253 -5.44214) to (10.545 22.7495 33.9691) - 2 by 2 by 2 MPI processor grid + 2 by 1 by 2 MPI processor grid reading atoms ... 1968 atoms scanning bonds ... @@ -49,89 +49,93 @@ thermo_style multi timestep 1.0 minimize 0.0 0.0 50 200 -WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) +WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) PPPM initialization ... -WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:316) +WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:321) G vector (1/distance) = 0.280406 grid = 30 30 40 stencil order = 5 estimated absolute RMS force accuracy = 0.000302577 estimated relative force accuracy = 9.11202e-07 using double precision FFTs - 3d grid and FFT values/proc = 13068 4500 -Last active /omp style is kspace_style pppm/omp + 3d grid and FFT values/proc = 21978 9000 Neighbor list info ... - 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 14 ghost atom cutoff = 14 - binsize = 7 -> bins = 4 4 6 -Memory usage per processor = 15.8614 Mbytes + binsize = 7, bins = 4 4 6 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/charmm/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 17.89 | 17.89 | 17.9 Mbytes ---------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- -TotEng = 16313.1962 KinEng = 0.0000 Temp = 0.0000 -PotEng = 16313.1962 E_bond = 12014.3479 E_angle = 5414.5475 -E_dihed = 557.2338 E_impro = 0.0516 E_vdwl = 1176.0283 -E_coul = 28218.0485 E_long = -31067.0615 Press = -18022.1296 ----------------- Step 10 ----- CPU = 0.1081 (sec) ---------------- -TotEng = -1447.9072 KinEng = 0.0000 Temp = 0.0000 -PotEng = -1447.9072 E_bond = 247.8926 E_angle = 2176.8245 -E_dihed = 555.8870 E_impro = 1.7628 E_vdwl = -407.3892 -E_coul = 27746.6549 E_long = -31769.5399 Press = -1411.7232 ----------------- Step 20 ----- CPU = 0.2182 (sec) ---------------- -TotEng = -4807.5054 KinEng = 0.0000 Temp = 0.0000 -PotEng = -4807.5054 E_bond = 177.3593 E_angle = 555.9353 -E_dihed = 551.4306 E_impro = 2.6640 E_vdwl = -581.3001 -E_coul = 27120.3184 E_long = -32633.9130 Press = -13576.9371 ----------------- Step 30 ----- CPU = 0.3443 (sec) ---------------- -TotEng = -5555.1803 KinEng = 0.0000 Temp = 0.0000 -PotEng = -5555.1803 E_bond = 147.6057 E_angle = 459.3239 -E_dihed = 539.1126 E_impro = 2.8843 E_vdwl = -576.4747 -E_coul = 26797.8386 E_long = -32925.4706 Press = -12870.0319 ----------------- Step 40 ----- CPU = 0.4657 (sec) ---------------- -TotEng = -5973.0779 KinEng = 0.0000 Temp = 0.0000 -PotEng = -5973.0779 E_bond = 150.6611 E_angle = 441.4999 -E_dihed = 528.1431 E_impro = 3.1819 E_vdwl = -519.1875 -E_coul = 26477.1520 E_long = -33054.5284 Press = -13277.6629 ----------------- Step 50 ----- CPU = 0.5988 (sec) ---------------- -TotEng = -6363.9506 KinEng = 0.0000 Temp = 0.0000 -PotEng = -6363.9506 E_bond = 165.0850 E_angle = 401.3082 -E_dihed = 518.3931 E_impro = 3.2379 E_vdwl = -463.1261 -E_coul = 26138.9684 E_long = -33127.8170 Press = -13085.4188 -Loop time of 0.598905 on 8 procs for 50 steps with 1968 atoms - -99.2% CPU use with 8 MPI tasks x 1 OpenMP threads +TotEng = 16382.0106 KinEng = 0.0000 Temp = 0.0000 +PotEng = 16382.0106 E_bond = 12014.3479 E_angle = 5414.5475 +E_dihed = 557.2338 E_impro = 0.0516 E_vdwl = 1174.9839 +E_coul = 28273.7003 E_long = -31052.8544 Press = -17947.7297 +---------------- Step 10 ----- CPU = 0.2030 (sec) ---------------- +TotEng = -1386.3677 KinEng = 0.0000 Temp = 0.0000 +PotEng = -1386.3677 E_bond = 238.0964 E_angle = 2167.9109 +E_dihed = 556.7458 E_impro = 2.3622 E_vdwl = -407.1366 +E_coul = 27803.2765 E_long = -31747.6229 Press = -902.5957 +---------------- Step 20 ----- CPU = 0.4523 (sec) ---------------- +TotEng = -4643.9749 KinEng = 0.0000 Temp = 0.0000 +PotEng = -4643.9749 E_bond = 186.6424 E_angle = 546.1482 +E_dihed = 557.6115 E_impro = 3.7530 E_vdwl = -572.4168 +E_coul = 27184.6593 E_long = -32550.3724 Press = -13499.9676 +---------------- Step 30 ----- CPU = 0.7954 (sec) ---------------- +TotEng = -5356.2261 KinEng = 0.0000 Temp = 0.0000 +PotEng = -5356.2261 E_bond = 150.5494 E_angle = 451.1209 +E_dihed = 548.4804 E_impro = 3.8629 E_vdwl = -587.7229 +E_coul = 26908.1173 E_long = -32830.6340 Press = -12635.5249 +---------------- Step 40 ----- CPU = 1.1432 (sec) ---------------- +TotEng = -5814.9675 KinEng = 0.0000 Temp = 0.0000 +PotEng = -5814.9675 E_bond = 145.1741 E_angle = 424.9449 +E_dihed = 539.7599 E_impro = 3.8304 E_vdwl = -559.2034 +E_coul = 26618.2861 E_long = -32987.7596 Press = -13254.1066 +---------------- Step 50 ----- CPU = 1.4855 (sec) ---------------- +TotEng = -6207.1556 KinEng = 0.0000 Temp = 0.0000 +PotEng = -6207.1556 E_bond = 172.5209 E_angle = 400.9621 +E_dihed = 532.0702 E_impro = 3.4517 E_vdwl = -491.3979 +E_coul = 26261.2546 E_long = -33086.0173 Press = -13942.2342 +Loop time of 1.48576 on 4 procs for 50 steps with 1968 atoms + +98.7% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = - 16313.1961904 -6328.33883947 -6363.95060584 - Force two-norm initial, final = 9108.55 292.099 - Force max component initial, final = 2254.31 67.3492 - Final line search alpha, max atom move = 0.00149026 0.100368 + 16382.0106166 -6167.68761847 -6207.15563509 + Force two-norm initial, final = 9111.03 289.249 + Force max component initial, final = 2253.01 63.7887 + Final line search alpha, max atom move = 0.000835537 0.0532979 Iterations, force evaluations = 50 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.24051 | 0.28255 | 0.35023 | 7.1 | 47.18 -Bond | 0.0022576 | 0.0057876 | 0.0081606 | 2.6 | 0.97 -Kspace | 0.18978 | 0.25595 | 0.29717 | 7.2 | 42.74 -Neigh | 0.015369 | 0.01561 | 0.015768 | 0.1 | 2.61 -Comm | 0.031344 | 0.032818 | 0.034241 | 0.5 | 5.48 -Output | 0.00034261 | 0.00035512 | 0.00043511 | 0.2 | 0.06 -Modify | 0.0011175 | 0.001414 | 0.0016975 | 0.5 | 0.24 -Other | | 0.00442 | | | 0.74 - -Nlocal: 246 ave 274 max 226 min -Histogram: 2 1 0 1 1 0 1 1 0 1 -Nghost: 6331 ave 6591 max 6075 min -Histogram: 1 1 0 0 2 2 0 0 1 1 -Neighs: 116074 ave 137552 max 99519 min -Histogram: 1 2 1 1 0 0 0 1 0 2 - -Total # of neighbors = 928592 -Ave neighs/atom = 471.846 +Pair | 0.86139 | 0.95604 | 1.1156 | 10.8 | 64.35 +Bond | 0.0054429 | 0.012373 | 0.015879 | 3.7 | 0.83 +Kspace | 0.29818 | 0.45076 | 0.54304 | 15.1 | 30.34 +Neigh | 0.037995 | 0.038014 | 0.038038 | 0.0 | 2.56 +Comm | 0.021986 | 0.022179 | 0.022257 | 0.1 | 1.49 +Output | 0.00028157 | 0.00048172 | 0.0010796 | 0.0 | 0.03 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.005911 | | | 0.40 + +Nlocal: 492 ave 538 max 472 min +Histogram: 2 0 1 0 0 0 0 0 0 1 +Nghost: 8001.25 ave 8242 max 7756 min +Histogram: 1 0 0 1 0 0 0 1 0 1 +Neighs: 232207 ave 275971 max 203927 min +Histogram: 2 0 0 0 1 0 0 0 0 1 + +Total # of neighbors = 928828 +Ave neighs/atom = 471.965 Ave special neighs/atom = 4.4065 Neighbor list builds = 3 Dangerous builds = 0 @@ -152,105 +156,97 @@ dump_modify 1 image yes scale yes thermo 100 run 1000 PPPM initialization ... -WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:316) +WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:321) G vector (1/distance) = 0.280406 grid = 30 30 40 stencil order = 5 estimated absolute RMS force accuracy = 0.000302577 estimated relative force accuracy = 9.11202e-07 using double precision FFTs - 3d grid and FFT values/proc = 13068 4500 -Last active /omp style is kspace_style pppm/omp -Neighbor list info ... - 1 neighbor list requests - update every 1 steps, delay 2 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 14 - ghost atom cutoff = 14 - binsize = 7 -> bins = 4 4 6 -Memory usage per processor = 16.6281 Mbytes + 3d grid and FFT values/proc = 21978 9000 +Per MPI rank memory allocation (min/avg/max) = 18.67 | 18.68 | 18.68 Mbytes ---------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- -TotEng = -6507.5910 KinEng = 0.0000 Temp = 0.0000 -PotEng = -6507.5910 E_bond = 107.6907 E_angle = 315.0621 -E_dihed = 518.3931 E_impro = 3.2379 E_vdwl = -463.1261 -E_coul = 26138.9684 E_long = -33127.8170 Press = -12385.0996 ----------------- Step 100 ----- CPU = 0.6002 (sec) ---------------- -TotEng = -6239.1679 KinEng = 693.7285 Temp = 162.5977 -PotEng = -6932.8964 E_bond = 97.8328 E_angle = 278.8843 -E_dihed = 517.0395 E_impro = 2.5171 E_vdwl = 25.4169 -E_coul = 25297.7912 E_long = -33152.3783 Press = -7082.4023 ----------------- Step 200 ----- CPU = 1.2143 (sec) ---------------- -TotEng = -6239.2467 KinEng = 973.1878 Temp = 228.0980 -PotEng = -7212.4345 E_bond = 100.5993 E_angle = 320.4657 -E_dihed = 524.2274 E_impro = 2.4292 E_vdwl = 599.6228 -E_coul = 24399.1819 E_long = -33158.9608 Press = -876.3929 ----------------- Step 300 ----- CPU = 1.8629 (sec) ---------------- -TotEng = -6239.3074 KinEng = 1080.8940 Temp = 253.3425 -PotEng = -7320.2014 E_bond = 109.8163 E_angle = 341.6580 -E_dihed = 522.9161 E_impro = 3.3533 E_vdwl = 548.9557 -E_coul = 24315.8677 E_long = -33162.7685 Press = -2189.9473 ----------------- Step 400 ----- CPU = 2.5209 (sec) ---------------- -TotEng = -6239.4210 KinEng = 1085.2885 Temp = 254.3725 -PotEng = -7324.7096 E_bond = 95.4880 E_angle = 333.0840 -E_dihed = 531.5762 E_impro = 4.2236 E_vdwl = 547.4841 -E_coul = 24332.2081 E_long = -33168.7736 Press = -1741.7706 ----------------- Step 500 ----- CPU = 3.1762 (sec) ---------------- -TotEng = -6239.4511 KinEng = 1151.8207 Temp = 269.9665 -PotEng = -7391.2719 E_bond = 108.9390 E_angle = 328.6496 -E_dihed = 528.8096 E_impro = 3.4706 E_vdwl = 499.9982 -E_coul = 24309.7254 E_long = -33170.8642 Press = -2725.2316 ----------------- Step 600 ----- CPU = 3.8115 (sec) ---------------- -TotEng = -6239.4095 KinEng = 1129.5086 Temp = 264.7369 -PotEng = -7368.9182 E_bond = 102.3632 E_angle = 346.1347 -E_dihed = 534.3048 E_impro = 3.7134 E_vdwl = 473.9210 -E_coul = 24346.7523 E_long = -33176.1075 Press = -2684.1848 ----------------- Step 700 ----- CPU = 4.4501 (sec) ---------------- -TotEng = -6239.4955 KinEng = 1132.8803 Temp = 265.5272 -PotEng = -7372.3758 E_bond = 103.5625 E_angle = 340.8027 -E_dihed = 535.9840 E_impro = 4.0448 E_vdwl = 488.9549 -E_coul = 24323.6826 E_long = -33169.4072 Press = -2041.9019 ----------------- Step 800 ----- CPU = 5.0783 (sec) ---------------- -TotEng = -6239.5236 KinEng = 1192.2677 Temp = 279.4465 -PotEng = -7431.7912 E_bond = 110.5122 E_angle = 329.8173 -E_dihed = 534.5353 E_impro = 5.5900 E_vdwl = 541.3805 -E_coul = 24227.6695 E_long = -33181.2961 Press = -1628.5627 ----------------- Step 900 ----- CPU = 5.7072 (sec) ---------------- -TotEng = -6239.5270 KinEng = 1162.7914 Temp = 272.5378 -PotEng = -7402.3184 E_bond = 104.9538 E_angle = 347.6531 -E_dihed = 536.4713 E_impro = 4.6832 E_vdwl = 483.3306 -E_coul = 24295.7423 E_long = -33175.1528 Press = -1959.1567 ----------------- Step 1000 ----- CPU = 6.3345 (sec) ---------------- -TotEng = -6239.5020 KinEng = 1128.3312 Temp = 264.4609 -PotEng = -7367.8332 E_bond = 102.9814 E_angle = 352.0690 -E_dihed = 540.5086 E_impro = 3.6712 E_vdwl = 495.7763 -E_coul = 24316.4138 E_long = -33179.2534 Press = -1881.5655 -Loop time of 6.33458 on 8 procs for 1000 steps with 1968 atoms - -Performance: 13.639 ns/day, 1.760 hours/ns, 157.864 timesteps/s -99.6% CPU use with 8 MPI tasks x 1 OpenMP threads +TotEng = -6345.9602 KinEng = 0.0000 Temp = 0.0000 +PotEng = -6345.9602 E_bond = 118.9251 E_angle = 315.7533 +E_dihed = 532.0702 E_impro = 3.4517 E_vdwl = -491.3979 +E_coul = 26261.2546 E_long = -33086.0173 Press = -13274.6498 +---------------- Step 100 ----- CPU = 1.5587 (sec) ---------------- +TotEng = -6089.2059 KinEng = 737.9545 Temp = 172.9635 +PotEng = -6827.1604 E_bond = 99.2610 E_angle = 293.4796 +E_dihed = 518.3926 E_impro = 3.4260 E_vdwl = -53.1737 +E_coul = 25455.9659 E_long = -33144.5118 Press = -7582.0585 +---------------- Step 200 ----- CPU = 3.1808 (sec) ---------------- +TotEng = -6089.3334 KinEng = 1048.0815 Temp = 245.6518 +PotEng = -7137.4150 E_bond = 105.4181 E_angle = 314.1091 +E_dihed = 525.7575 E_impro = 2.0633 E_vdwl = 549.1716 +E_coul = 24511.2323 E_long = -33145.1669 Press = -1214.5095 +---------------- Step 300 ----- CPU = 4.8699 (sec) ---------------- +TotEng = -6089.3928 KinEng = 1163.3028 Temp = 272.6576 +PotEng = -7252.6956 E_bond = 101.6270 E_angle = 351.8828 +E_dihed = 525.2212 E_impro = 3.1286 E_vdwl = 516.2458 +E_coul = 24404.4712 E_long = -33155.2722 Press = -2323.5317 +---------------- Step 400 ----- CPU = 6.5652 (sec) ---------------- +TotEng = -6089.4987 KinEng = 1182.3885 Temp = 277.1310 +PotEng = -7271.8872 E_bond = 114.0720 E_angle = 325.6458 +E_dihed = 516.7310 E_impro = 3.1876 E_vdwl = 522.6196 +E_coul = 24402.0712 E_long = -33156.2144 Press = -2169.9377 +---------------- Step 500 ----- CPU = 8.2547 (sec) ---------------- +TotEng = -6089.4538 KinEng = 1158.7955 Temp = 271.6012 +PotEng = -7248.2493 E_bond = 103.0865 E_angle = 339.1037 +E_dihed = 522.7155 E_impro = 2.6322 E_vdwl = 439.8428 +E_coul = 24513.5109 E_long = -33169.1409 Press = -1803.4201 +---------------- Step 600 ----- CPU = 9.9107 (sec) ---------------- +TotEng = -6089.5529 KinEng = 1205.1352 Temp = 282.4624 +PotEng = -7294.6881 E_bond = 108.2588 E_angle = 346.6746 +E_dihed = 531.5390 E_impro = 3.2909 E_vdwl = 459.2427 +E_coul = 24426.5336 E_long = -33170.2276 Press = -2567.6797 +---------------- Step 700 ----- CPU = 11.5432 (sec) ---------------- +TotEng = -6089.5542 KinEng = 1192.6231 Temp = 279.5298 +PotEng = -7282.1773 E_bond = 111.1701 E_angle = 368.3148 +E_dihed = 531.3469 E_impro = 3.6338 E_vdwl = 526.5919 +E_coul = 24341.9242 E_long = -33165.1590 Press = -1918.0534 +---------------- Step 800 ----- CPU = 13.1827 (sec) ---------------- +TotEng = -6089.6409 KinEng = 1211.1193 Temp = 283.8650 +PotEng = -7300.7601 E_bond = 104.1488 E_angle = 343.9467 +E_dihed = 536.0043 E_impro = 5.1288 E_vdwl = 507.6841 +E_coul = 24380.9222 E_long = -33178.5951 Press = -1535.2124 +---------------- Step 900 ----- CPU = 14.8342 (sec) ---------------- +TotEng = -6089.6435 KinEng = 1219.9414 Temp = 285.9327 +PotEng = -7309.5848 E_bond = 106.3702 E_angle = 362.6403 +E_dihed = 531.9023 E_impro = 4.1736 E_vdwl = 532.4576 +E_coul = 24326.4696 E_long = -33173.5985 Press = -694.2393 +---------------- Step 1000 ----- CPU = 16.5041 (sec) ---------------- +TotEng = -6089.6045 KinEng = 1204.4192 Temp = 282.2946 +PotEng = -7294.0238 E_bond = 108.7432 E_angle = 365.2088 +E_dihed = 541.1125 E_impro = 5.8781 E_vdwl = 533.2755 +E_coul = 24329.0904 E_long = -33177.3322 Press = -1373.0623 +Loop time of 16.5043 on 4 procs for 1000 steps with 1968 atoms + +Performance: 5.235 ns/day, 4.585 hours/ns, 60.590 timesteps/s +98.8% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 2.2335 | 2.5532 | 3.1707 | 18.5 | 40.31 -Bond | 0.01158 | 0.051889 | 0.080867 | 9.9 | 0.82 -Kspace | 2.1965 | 2.7773 | 3.0728 | 16.7 | 43.84 -Neigh | 0.24407 | 0.24588 | 0.24863 | 0.3 | 3.88 -Comm | 0.36894 | 0.37849 | 0.39142 | 1.3 | 5.97 -Output | 0.0083764 | 0.0085732 | 0.0087767 | 0.1 | 0.14 -Modify | 0.25864 | 0.28389 | 0.2976 | 2.5 | 4.48 -Other | | 0.03539 | | | 0.56 - -Nlocal: 246 ave 290 max 210 min -Histogram: 1 1 0 1 2 0 2 0 0 1 -Nghost: 6160.5 ave 6438 max 5877 min -Histogram: 2 0 0 1 0 2 0 1 1 1 -Neighs: 116321 ave 144703 max 98946 min -Histogram: 1 2 1 1 0 2 0 0 0 1 - -Total # of neighbors = 930570 -Ave neighs/atom = 472.851 +Pair | 8.2128 | 9.5121 | 11.127 | 36.9 | 57.63 +Bond | 0.035131 | 0.11618 | 0.15792 | 14.0 | 0.70 +Kspace | 4.0276 | 5.4843 | 6.6741 | 44.1 | 33.23 +Neigh | 0.66517 | 0.66553 | 0.66594 | 0.0 | 4.03 +Comm | 0.28238 | 0.35525 | 0.41804 | 9.9 | 2.15 +Output | 0.01374 | 0.014323 | 0.015721 | 0.7 | 0.09 +Modify | 0.28166 | 0.28593 | 0.29397 | 0.9 | 1.73 +Other | | 0.07076 | | | 0.43 + +Nlocal: 492 ave 517 max 456 min +Histogram: 1 0 0 0 0 1 0 0 1 1 +Nghost: 7866 ave 8035 max 7664 min +Histogram: 1 0 0 1 0 0 0 0 1 1 +Neighs: 232474 ave 255787 max 198462 min +Histogram: 1 0 0 1 0 0 0 0 0 2 + +Total # of neighbors = 929895 +Ave neighs/atom = 472.508 Ave special neighs/atom = 4.4065 -Neighbor list builds = 46 +Neighbor list builds = 47 Dangerous builds = 0 -Total wall time: 0:00:07 +Total wall time: 0:00:18 diff --git a/tools/ch2lmp/example/1ac7_ctrl.pdb b/tools/ch2lmp/example/1ac7_ctrl.pdb index 22c0d4bb31..24c1516ce9 100644 --- a/tools/ch2lmp/example/1ac7_ctrl.pdb +++ b/tools/ch2lmp/example/1ac7_ctrl.pdb @@ -1,6 +1,6 @@ REMARK REMARK CONTROL PDB 1ac7_ctrl.pdb -REMARK CREATED BY charmm2lammps v1.9.1 ON Wed Oct 5 18:18:20 EDT 2016 +REMARK CREATED BY charmm2lammps v1.9.1 ON Sun Jan 28 05:46:18 EST 2018 REMARK ATOM 1 P ADE 1 3.759 0.457 0.076 1.00 0.0 A ATOM 2 O1P ADE 1 2.779 0.279 0.171 1.00 0.0 A @@ -592,109 +592,109 @@ ATOM 587 HT HOH 52 -13.612 -0.0650 20.4215 1.00 0.00 WATR ATOM 588 OT HOH 53 -10.392 1.81228 20.4215 1.00 0.00 WATR ATOM 589 HT HOH 53 -9.6352 2.39816 20.4215 1.00 0.00 WATR ATOM 590 HT HOH 53 -11.149 2.39816 20.4215 1.00 0.00 WATR -ATOM 591 SOD ION 54 -10.392 -0.6509 22.8847 1.00 0.00 SALT -ATOM 592 OT HOH 55 -12.855 1.81228 22.8847 1.00 0.00 WATR -ATOM 593 HT HOH 55 -12.098 2.39816 22.8847 1.00 0.00 WATR -ATOM 594 HT HOH 55 -13.612 2.39816 22.8847 1.00 0.00 WATR -ATOM 595 OT HOH 56 -12.855 -0.6509 25.3479 1.00 0.00 WATR -ATOM 596 HT HOH 56 -12.098 -0.0650 25.3479 1.00 0.00 WATR -ATOM 597 HT HOH 56 -13.612 -0.0650 25.3479 1.00 0.00 WATR -ATOM 598 OT HOH 57 -10.392 1.81228 25.3479 1.00 0.00 WATR -ATOM 599 HT HOH 57 -9.6352 2.39816 25.3479 1.00 0.00 WATR -ATOM 600 HT HOH 57 -11.149 2.39816 25.3479 1.00 0.00 WATR -ATOM 601 OT HOH 58 -10.392 -0.6509 27.8111 1.00 0.00 WATR -ATOM 602 HT HOH 58 -9.6352 -0.0650 27.8111 1.00 0.00 WATR -ATOM 603 HT HOH 58 -11.149 -0.0650 27.8111 1.00 0.00 WATR -ATOM 604 OT HOH 59 -12.855 1.81228 27.8111 1.00 0.00 WATR -ATOM 605 HT HOH 59 -12.098 2.39816 27.8111 1.00 0.00 WATR -ATOM 606 HT HOH 59 -13.612 2.39816 27.8111 1.00 0.00 WATR -ATOM 607 OT HOH 60 -12.855 -0.6509 30.2743 1.00 0.00 WATR -ATOM 608 HT HOH 60 -12.098 -0.0650 30.2743 1.00 0.00 WATR -ATOM 609 HT HOH 60 -13.612 -0.0650 30.2743 1.00 0.00 WATR -ATOM 610 OT HOH 61 -10.392 1.81228 30.2743 1.00 0.00 WATR -ATOM 611 HT HOH 61 -9.6352 2.39816 30.2743 1.00 0.00 WATR -ATOM 612 HT HOH 61 -11.149 2.39816 30.2743 1.00 0.00 WATR -ATOM 613 OT HOH 62 -10.392 -0.6509 32.7375 1.00 0.00 WATR -ATOM 614 HT HOH 62 -9.6352 -0.0650 32.7375 1.00 0.00 WATR -ATOM 615 HT HOH 62 -11.149 -0.0650 32.7375 1.00 0.00 WATR -ATOM 616 OT HOH 63 -12.855 1.81228 32.7375 1.00 0.00 WATR -ATOM 617 HT HOH 63 -12.098 2.39816 32.7375 1.00 0.00 WATR -ATOM 618 HT HOH 63 -13.612 2.39816 32.7375 1.00 0.00 WATR -ATOM 619 OT HOH 64 -12.855 4.27548 -4.2105 1.00 0.00 WATR -ATOM 620 HT HOH 64 -12.098 4.86136 -4.2105 1.00 0.00 WATR -ATOM 621 HT HOH 64 -13.612 4.86136 -4.2105 1.00 0.00 WATR -ATOM 622 OT HOH 65 -10.392 6.73869 -4.2105 1.00 0.00 WATR -ATOM 623 HT HOH 65 -9.6352 7.32457 -4.2105 1.00 0.00 WATR -ATOM 624 HT HOH 65 -11.149 7.32457 -4.2105 1.00 0.00 WATR -ATOM 625 OT HOH 66 -10.392 4.27548 -1.7473 1.00 0.00 WATR -ATOM 626 HT HOH 66 -9.6352 4.86136 -1.7473 1.00 0.00 WATR -ATOM 627 HT HOH 66 -11.149 4.86136 -1.7473 1.00 0.00 WATR -ATOM 628 OT HOH 67 -12.855 6.73869 -1.7473 1.00 0.00 WATR -ATOM 629 HT HOH 67 -12.098 7.32457 -1.7473 1.00 0.00 WATR -ATOM 630 HT HOH 67 -13.612 7.32457 -1.7473 1.00 0.00 WATR -ATOM 631 OT HOH 68 -12.855 4.27548 0.71587 1.00 0.00 WATR -ATOM 632 HT HOH 68 -12.098 4.86136 0.71587 1.00 0.00 WATR -ATOM 633 HT HOH 68 -13.612 4.86136 0.71587 1.00 0.00 WATR -ATOM 634 OT HOH 69 -10.392 6.73869 0.71587 1.00 0.00 WATR -ATOM 635 HT HOH 69 -9.6352 7.32457 0.71587 1.00 0.00 WATR -ATOM 636 HT HOH 69 -11.149 7.32457 0.71587 1.00 0.00 WATR -ATOM 637 OT HOH 70 -10.392 4.27548 3.17907 1.00 0.00 WATR -ATOM 638 HT HOH 70 -9.6352 4.86136 3.17907 1.00 0.00 WATR -ATOM 639 HT HOH 70 -11.149 4.86136 3.17907 1.00 0.00 WATR -ATOM 640 OT HOH 71 -12.855 6.73869 3.17907 1.00 0.00 WATR -ATOM 641 HT HOH 71 -12.098 7.32457 3.17907 1.00 0.00 WATR -ATOM 642 HT HOH 71 -13.612 7.32457 3.17907 1.00 0.00 WATR -ATOM 643 OT HOH 72 -12.855 4.27548 5.64228 1.00 0.00 WATR -ATOM 644 HT HOH 72 -12.098 4.86136 5.64228 1.00 0.00 WATR -ATOM 645 HT HOH 72 -13.612 4.86136 5.64228 1.00 0.00 WATR -ATOM 646 OT HOH 73 -12.855 6.73869 13.0318 1.00 0.00 WATR -ATOM 647 HT HOH 73 -12.098 7.32457 13.0318 1.00 0.00 WATR -ATOM 648 HT HOH 73 -13.612 7.32457 13.0318 1.00 0.00 WATR -ATOM 649 OT HOH 74 -12.855 4.27548 15.4951 1.00 0.00 WATR -ATOM 650 HT HOH 74 -12.098 4.86136 15.4951 1.00 0.00 WATR -ATOM 651 HT HOH 74 -13.612 4.86136 15.4951 1.00 0.00 WATR -ATOM 652 OT HOH 75 -10.392 4.27548 17.9583 1.00 0.00 WATR -ATOM 653 HT HOH 75 -9.6352 4.86136 17.9583 1.00 0.00 WATR -ATOM 654 HT HOH 75 -11.149 4.86136 17.9583 1.00 0.00 WATR -ATOM 655 OT HOH 76 -12.855 6.73869 17.9583 1.00 0.00 WATR -ATOM 656 HT HOH 76 -12.098 7.32457 17.9583 1.00 0.00 WATR -ATOM 657 HT HOH 76 -13.612 7.32457 17.9583 1.00 0.00 WATR -ATOM 658 OT HOH 77 -12.855 4.27548 20.4215 1.00 0.00 WATR -ATOM 659 HT HOH 77 -12.098 4.86136 20.4215 1.00 0.00 WATR -ATOM 660 HT HOH 77 -13.612 4.86136 20.4215 1.00 0.00 WATR -ATOM 661 OT HOH 78 -10.392 6.73869 20.4215 1.00 0.00 WATR -ATOM 662 HT HOH 78 -9.6352 7.32457 20.4215 1.00 0.00 WATR -ATOM 663 HT HOH 78 -11.149 7.32457 20.4215 1.00 0.00 WATR -ATOM 664 OT HOH 79 -10.392 4.27548 22.8847 1.00 0.00 WATR -ATOM 665 HT HOH 79 -9.6352 4.86136 22.8847 1.00 0.00 WATR -ATOM 666 HT HOH 79 -11.149 4.86136 22.8847 1.00 0.00 WATR -ATOM 667 OT HOH 80 -12.855 6.73869 22.8847 1.00 0.00 WATR -ATOM 668 HT HOH 80 -12.098 7.32457 22.8847 1.00 0.00 WATR -ATOM 669 HT HOH 80 -13.612 7.32457 22.8847 1.00 0.00 WATR -ATOM 670 OT HOH 81 -12.855 4.27548 25.3479 1.00 0.00 WATR -ATOM 671 HT HOH 81 -12.098 4.86136 25.3479 1.00 0.00 WATR -ATOM 672 HT HOH 81 -13.612 4.86136 25.3479 1.00 0.00 WATR -ATOM 673 OT HOH 82 -10.392 6.73869 25.3479 1.00 0.00 WATR -ATOM 674 HT HOH 82 -9.6352 7.32457 25.3479 1.00 0.00 WATR -ATOM 675 HT HOH 82 -11.149 7.32457 25.3479 1.00 0.00 WATR -ATOM 676 OT HOH 83 -10.392 4.27548 27.8111 1.00 0.00 WATR -ATOM 677 HT HOH 83 -9.6352 4.86136 27.8111 1.00 0.00 WATR -ATOM 678 HT HOH 83 -11.149 4.86136 27.8111 1.00 0.00 WATR -ATOM 679 OT HOH 84 -12.855 6.73869 27.8111 1.00 0.00 WATR -ATOM 680 HT HOH 84 -12.098 7.32457 27.8111 1.00 0.00 WATR -ATOM 681 HT HOH 84 -13.612 7.32457 27.8111 1.00 0.00 WATR -ATOM 682 OT HOH 85 -12.855 4.27548 30.2743 1.00 0.00 WATR -ATOM 683 HT HOH 85 -12.098 4.86136 30.2743 1.00 0.00 WATR -ATOM 684 HT HOH 85 -13.612 4.86136 30.2743 1.00 0.00 WATR -ATOM 685 OT HOH 86 -10.392 6.73869 30.2743 1.00 0.00 WATR -ATOM 686 HT HOH 86 -9.6352 7.32457 30.2743 1.00 0.00 WATR -ATOM 687 HT HOH 86 -11.149 7.32457 30.2743 1.00 0.00 WATR -ATOM 688 OT HOH 87 -10.392 4.27548 32.7375 1.00 0.00 WATR -ATOM 689 HT HOH 87 -9.6352 4.86136 32.7375 1.00 0.00 WATR -ATOM 690 HT HOH 87 -11.149 4.86136 32.7375 1.00 0.00 WATR -ATOM 691 OT HOH 88 -12.855 6.73869 32.7375 1.00 0.00 WATR -ATOM 692 HT HOH 88 -12.098 7.32457 32.7375 1.00 0.00 WATR -ATOM 693 HT HOH 88 -13.612 7.32457 32.7375 1.00 0.00 WATR +ATOM 591 OT HOH 54 -10.392 -0.6509 22.8847 1.00 0.00 WATR +ATOM 592 HT HOH 54 -9.6352 -0.0650 22.8847 1.00 0.00 WATR +ATOM 593 HT HOH 54 -11.149 -0.0650 22.8847 1.00 0.00 WATR +ATOM 594 OT HOH 55 -12.855 1.81228 22.8847 1.00 0.00 WATR +ATOM 595 HT HOH 55 -12.098 2.39816 22.8847 1.00 0.00 WATR +ATOM 596 HT HOH 55 -13.612 2.39816 22.8847 1.00 0.00 WATR +ATOM 597 OT HOH 56 -12.855 -0.6509 25.3479 1.00 0.00 WATR +ATOM 598 HT HOH 56 -12.098 -0.0650 25.3479 1.00 0.00 WATR +ATOM 599 HT HOH 56 -13.612 -0.0650 25.3479 1.00 0.00 WATR +ATOM 600 OT HOH 57 -10.392 1.81228 25.3479 1.00 0.00 WATR +ATOM 601 HT HOH 57 -9.6352 2.39816 25.3479 1.00 0.00 WATR +ATOM 602 HT HOH 57 -11.149 2.39816 25.3479 1.00 0.00 WATR +ATOM 603 OT HOH 58 -10.392 -0.6509 27.8111 1.00 0.00 WATR +ATOM 604 HT HOH 58 -9.6352 -0.0650 27.8111 1.00 0.00 WATR +ATOM 605 HT HOH 58 -11.149 -0.0650 27.8111 1.00 0.00 WATR +ATOM 606 OT HOH 59 -12.855 1.81228 27.8111 1.00 0.00 WATR +ATOM 607 HT HOH 59 -12.098 2.39816 27.8111 1.00 0.00 WATR +ATOM 608 HT HOH 59 -13.612 2.39816 27.8111 1.00 0.00 WATR +ATOM 609 OT HOH 60 -12.855 -0.6509 30.2743 1.00 0.00 WATR +ATOM 610 HT HOH 60 -12.098 -0.0650 30.2743 1.00 0.00 WATR +ATOM 611 HT HOH 60 -13.612 -0.0650 30.2743 1.00 0.00 WATR +ATOM 612 OT HOH 61 -10.392 1.81228 30.2743 1.00 0.00 WATR +ATOM 613 HT HOH 61 -9.6352 2.39816 30.2743 1.00 0.00 WATR +ATOM 614 HT HOH 61 -11.149 2.39816 30.2743 1.00 0.00 WATR +ATOM 615 OT HOH 62 -10.392 -0.6509 32.7375 1.00 0.00 WATR +ATOM 616 HT HOH 62 -9.6352 -0.0650 32.7375 1.00 0.00 WATR +ATOM 617 HT HOH 62 -11.149 -0.0650 32.7375 1.00 0.00 WATR +ATOM 618 OT HOH 63 -12.855 1.81228 32.7375 1.00 0.00 WATR +ATOM 619 HT HOH 63 -12.098 2.39816 32.7375 1.00 0.00 WATR +ATOM 620 HT HOH 63 -13.612 2.39816 32.7375 1.00 0.00 WATR +ATOM 621 OT HOH 64 -12.855 4.27548 -4.2105 1.00 0.00 WATR +ATOM 622 HT HOH 64 -12.098 4.86136 -4.2105 1.00 0.00 WATR +ATOM 623 HT HOH 64 -13.612 4.86136 -4.2105 1.00 0.00 WATR +ATOM 624 OT HOH 65 -10.392 6.73869 -4.2105 1.00 0.00 WATR +ATOM 625 HT HOH 65 -9.6352 7.32457 -4.2105 1.00 0.00 WATR +ATOM 626 HT HOH 65 -11.149 7.32457 -4.2105 1.00 0.00 WATR +ATOM 627 OT HOH 66 -10.392 4.27548 -1.7473 1.00 0.00 WATR +ATOM 628 HT HOH 66 -9.6352 4.86136 -1.7473 1.00 0.00 WATR +ATOM 629 HT HOH 66 -11.149 4.86136 -1.7473 1.00 0.00 WATR +ATOM 630 OT HOH 67 -12.855 6.73869 -1.7473 1.00 0.00 WATR +ATOM 631 HT HOH 67 -12.098 7.32457 -1.7473 1.00 0.00 WATR +ATOM 632 HT HOH 67 -13.612 7.32457 -1.7473 1.00 0.00 WATR +ATOM 633 OT HOH 68 -12.855 4.27548 0.71587 1.00 0.00 WATR +ATOM 634 HT HOH 68 -12.098 4.86136 0.71587 1.00 0.00 WATR +ATOM 635 HT HOH 68 -13.612 4.86136 0.71587 1.00 0.00 WATR +ATOM 636 OT HOH 69 -10.392 6.73869 0.71587 1.00 0.00 WATR +ATOM 637 HT HOH 69 -9.6352 7.32457 0.71587 1.00 0.00 WATR +ATOM 638 HT HOH 69 -11.149 7.32457 0.71587 1.00 0.00 WATR +ATOM 639 OT HOH 70 -10.392 4.27548 3.17907 1.00 0.00 WATR +ATOM 640 HT HOH 70 -9.6352 4.86136 3.17907 1.00 0.00 WATR +ATOM 641 HT HOH 70 -11.149 4.86136 3.17907 1.00 0.00 WATR +ATOM 642 OT HOH 71 -12.855 6.73869 3.17907 1.00 0.00 WATR +ATOM 643 HT HOH 71 -12.098 7.32457 3.17907 1.00 0.00 WATR +ATOM 644 HT HOH 71 -13.612 7.32457 3.17907 1.00 0.00 WATR +ATOM 645 OT HOH 72 -12.855 4.27548 5.64228 1.00 0.00 WATR +ATOM 646 HT HOH 72 -12.098 4.86136 5.64228 1.00 0.00 WATR +ATOM 647 HT HOH 72 -13.612 4.86136 5.64228 1.00 0.00 WATR +ATOM 648 OT HOH 73 -12.855 6.73869 13.0318 1.00 0.00 WATR +ATOM 649 HT HOH 73 -12.098 7.32457 13.0318 1.00 0.00 WATR +ATOM 650 HT HOH 73 -13.612 7.32457 13.0318 1.00 0.00 WATR +ATOM 651 OT HOH 74 -12.855 4.27548 15.4951 1.00 0.00 WATR +ATOM 652 HT HOH 74 -12.098 4.86136 15.4951 1.00 0.00 WATR +ATOM 653 HT HOH 74 -13.612 4.86136 15.4951 1.00 0.00 WATR +ATOM 654 OT HOH 75 -10.392 4.27548 17.9583 1.00 0.00 WATR +ATOM 655 HT HOH 75 -9.6352 4.86136 17.9583 1.00 0.00 WATR +ATOM 656 HT HOH 75 -11.149 4.86136 17.9583 1.00 0.00 WATR +ATOM 657 OT HOH 76 -12.855 6.73869 17.9583 1.00 0.00 WATR +ATOM 658 HT HOH 76 -12.098 7.32457 17.9583 1.00 0.00 WATR +ATOM 659 HT HOH 76 -13.612 7.32457 17.9583 1.00 0.00 WATR +ATOM 660 OT HOH 77 -12.855 4.27548 20.4215 1.00 0.00 WATR +ATOM 661 HT HOH 77 -12.098 4.86136 20.4215 1.00 0.00 WATR +ATOM 662 HT HOH 77 -13.612 4.86136 20.4215 1.00 0.00 WATR +ATOM 663 OT HOH 78 -10.392 6.73869 20.4215 1.00 0.00 WATR +ATOM 664 HT HOH 78 -9.6352 7.32457 20.4215 1.00 0.00 WATR +ATOM 665 HT HOH 78 -11.149 7.32457 20.4215 1.00 0.00 WATR +ATOM 666 OT HOH 79 -10.392 4.27548 22.8847 1.00 0.00 WATR +ATOM 667 HT HOH 79 -9.6352 4.86136 22.8847 1.00 0.00 WATR +ATOM 668 HT HOH 79 -11.149 4.86136 22.8847 1.00 0.00 WATR +ATOM 669 OT HOH 80 -12.855 6.73869 22.8847 1.00 0.00 WATR +ATOM 670 HT HOH 80 -12.098 7.32457 22.8847 1.00 0.00 WATR +ATOM 671 HT HOH 80 -13.612 7.32457 22.8847 1.00 0.00 WATR +ATOM 672 OT HOH 81 -12.855 4.27548 25.3479 1.00 0.00 WATR +ATOM 673 HT HOH 81 -12.098 4.86136 25.3479 1.00 0.00 WATR +ATOM 674 HT HOH 81 -13.612 4.86136 25.3479 1.00 0.00 WATR +ATOM 675 OT HOH 82 -10.392 6.73869 25.3479 1.00 0.00 WATR +ATOM 676 HT HOH 82 -9.6352 7.32457 25.3479 1.00 0.00 WATR +ATOM 677 HT HOH 82 -11.149 7.32457 25.3479 1.00 0.00 WATR +ATOM 678 OT HOH 83 -10.392 4.27548 27.8111 1.00 0.00 WATR +ATOM 679 HT HOH 83 -9.6352 4.86136 27.8111 1.00 0.00 WATR +ATOM 680 HT HOH 83 -11.149 4.86136 27.8111 1.00 0.00 WATR +ATOM 681 OT HOH 84 -12.855 6.73869 27.8111 1.00 0.00 WATR +ATOM 682 HT HOH 84 -12.098 7.32457 27.8111 1.00 0.00 WATR +ATOM 683 HT HOH 84 -13.612 7.32457 27.8111 1.00 0.00 WATR +ATOM 684 OT HOH 85 -12.855 4.27548 30.2743 1.00 0.00 WATR +ATOM 685 HT HOH 85 -12.098 4.86136 30.2743 1.00 0.00 WATR +ATOM 686 HT HOH 85 -13.612 4.86136 30.2743 1.00 0.00 WATR +ATOM 687 OT HOH 86 -10.392 6.73869 30.2743 1.00 0.00 WATR +ATOM 688 HT HOH 86 -9.6352 7.32457 30.2743 1.00 0.00 WATR +ATOM 689 HT HOH 86 -11.149 7.32457 30.2743 1.00 0.00 WATR +ATOM 690 OT HOH 87 -10.392 4.27548 32.7375 1.00 0.00 WATR +ATOM 691 HT HOH 87 -9.6352 4.86136 32.7375 1.00 0.00 WATR +ATOM 692 HT HOH 87 -11.149 4.86136 32.7375 1.00 0.00 WATR +ATOM 693 SOD ION 88 -12.855 6.73869 32.7375 1.00 0.00 SALT ATOM 694 OT HOH 89 -12.855 9.20189 -4.2105 1.00 0.00 WATR ATOM 695 HT HOH 89 -12.098 9.78777 -4.2105 1.00 0.00 WATR ATOM 696 HT HOH 89 -13.612 9.78777 -4.2105 1.00 0.00 WATR @@ -815,40 +815,40 @@ ATOM 810 HT HOH 127 -13.612 22.1038 -1.7473 1.00 0.00 WATR ATOM 811 OT HOH 128 -12.855 19.0547 0.71587 1.00 0.00 WATR ATOM 812 HT HOH 128 -12.098 19.6406 0.71587 1.00 0.00 WATR ATOM 813 HT HOH 128 -13.612 19.6406 0.71587 1.00 0.00 WATR -ATOM 814 OT HOH 129 -10.392 21.5179 0.71587 1.00 0.00 WATR -ATOM 815 HT HOH 129 -9.6352 22.1038 0.71587 1.00 0.00 WATR -ATOM 816 HT HOH 129 -11.149 22.1038 0.71587 1.00 0.00 WATR -ATOM 817 OT HOH 130 -10.392 19.0547 3.17907 1.00 0.00 WATR -ATOM 818 HT HOH 130 -9.6352 19.6406 3.17907 1.00 0.00 WATR -ATOM 819 HT HOH 130 -11.149 19.6406 3.17907 1.00 0.00 WATR -ATOM 820 OT HOH 131 -12.855 21.5179 3.17907 1.00 0.00 WATR -ATOM 821 HT HOH 131 -12.098 22.1038 3.17907 1.00 0.00 WATR -ATOM 822 HT HOH 131 -13.612 22.1038 3.17907 1.00 0.00 WATR -ATOM 823 OT HOH 132 -12.855 19.0547 5.64228 1.00 0.00 WATR -ATOM 824 HT HOH 132 -12.098 19.6406 5.64228 1.00 0.00 WATR -ATOM 825 HT HOH 132 -13.612 19.6406 5.64228 1.00 0.00 WATR -ATOM 826 OT HOH 133 -10.392 21.5179 5.64228 1.00 0.00 WATR -ATOM 827 HT HOH 133 -9.6352 22.1038 5.64228 1.00 0.00 WATR -ATOM 828 HT HOH 133 -11.149 22.1038 5.64228 1.00 0.00 WATR -ATOM 829 OT HOH 134 -10.392 19.0547 8.10548 1.00 0.00 WATR -ATOM 830 HT HOH 134 -9.6352 19.6406 8.10548 1.00 0.00 WATR -ATOM 831 HT HOH 134 -11.149 19.6406 8.10548 1.00 0.00 WATR -ATOM 832 OT HOH 135 -12.855 21.5179 8.10548 1.00 0.00 WATR -ATOM 833 HT HOH 135 -12.098 22.1038 8.10548 1.00 0.00 WATR -ATOM 834 HT HOH 135 -13.612 22.1038 8.10548 1.00 0.00 WATR -ATOM 835 OT HOH 136 -12.855 19.0547 10.5686 1.00 0.00 WATR -ATOM 836 HT HOH 136 -12.098 19.6406 10.5686 1.00 0.00 WATR -ATOM 837 HT HOH 136 -13.612 19.6406 10.5686 1.00 0.00 WATR -ATOM 838 OT HOH 137 -10.392 21.5179 10.5686 1.00 0.00 WATR -ATOM 839 HT HOH 137 -9.6352 22.1038 10.5686 1.00 0.00 WATR -ATOM 840 HT HOH 137 -11.149 22.1038 10.5686 1.00 0.00 WATR -ATOM 841 OT HOH 138 -12.855 21.5179 13.0318 1.00 0.00 WATR -ATOM 842 HT HOH 138 -12.098 22.1038 13.0318 1.00 0.00 WATR -ATOM 843 HT HOH 138 -13.612 22.1038 13.0318 1.00 0.00 WATR -ATOM 844 OT HOH 139 -10.392 21.5179 15.4951 1.00 0.00 WATR -ATOM 845 HT HOH 139 -9.6352 22.1038 15.4951 1.00 0.00 WATR -ATOM 846 HT HOH 139 -11.149 22.1038 15.4951 1.00 0.00 WATR -ATOM 847 SOD ION 140 -12.855 21.5179 17.9583 1.00 0.00 SALT +ATOM 814 SOD ION 129 -10.392 21.5179 0.71587 1.00 0.00 SALT +ATOM 815 OT HOH 130 -10.392 19.0547 3.17907 1.00 0.00 WATR +ATOM 816 HT HOH 130 -9.6352 19.6406 3.17907 1.00 0.00 WATR +ATOM 817 HT HOH 130 -11.149 19.6406 3.17907 1.00 0.00 WATR +ATOM 818 OT HOH 131 -12.855 21.5179 3.17907 1.00 0.00 WATR +ATOM 819 HT HOH 131 -12.098 22.1038 3.17907 1.00 0.00 WATR +ATOM 820 HT HOH 131 -13.612 22.1038 3.17907 1.00 0.00 WATR +ATOM 821 OT HOH 132 -12.855 19.0547 5.64228 1.00 0.00 WATR +ATOM 822 HT HOH 132 -12.098 19.6406 5.64228 1.00 0.00 WATR +ATOM 823 HT HOH 132 -13.612 19.6406 5.64228 1.00 0.00 WATR +ATOM 824 OT HOH 133 -10.392 21.5179 5.64228 1.00 0.00 WATR +ATOM 825 HT HOH 133 -9.6352 22.1038 5.64228 1.00 0.00 WATR +ATOM 826 HT HOH 133 -11.149 22.1038 5.64228 1.00 0.00 WATR +ATOM 827 OT HOH 134 -10.392 19.0547 8.10548 1.00 0.00 WATR +ATOM 828 HT HOH 134 -9.6352 19.6406 8.10548 1.00 0.00 WATR +ATOM 829 HT HOH 134 -11.149 19.6406 8.10548 1.00 0.00 WATR +ATOM 830 OT HOH 135 -12.855 21.5179 8.10548 1.00 0.00 WATR +ATOM 831 HT HOH 135 -12.098 22.1038 8.10548 1.00 0.00 WATR +ATOM 832 HT HOH 135 -13.612 22.1038 8.10548 1.00 0.00 WATR +ATOM 833 OT HOH 136 -12.855 19.0547 10.5686 1.00 0.00 WATR +ATOM 834 HT HOH 136 -12.098 19.6406 10.5686 1.00 0.00 WATR +ATOM 835 HT HOH 136 -13.612 19.6406 10.5686 1.00 0.00 WATR +ATOM 836 OT HOH 137 -10.392 21.5179 10.5686 1.00 0.00 WATR +ATOM 837 HT HOH 137 -9.6352 22.1038 10.5686 1.00 0.00 WATR +ATOM 838 HT HOH 137 -11.149 22.1038 10.5686 1.00 0.00 WATR +ATOM 839 OT HOH 138 -12.855 21.5179 13.0318 1.00 0.00 WATR +ATOM 840 HT HOH 138 -12.098 22.1038 13.0318 1.00 0.00 WATR +ATOM 841 HT HOH 138 -13.612 22.1038 13.0318 1.00 0.00 WATR +ATOM 842 OT HOH 139 -10.392 21.5179 15.4951 1.00 0.00 WATR +ATOM 843 HT HOH 139 -9.6352 22.1038 15.4951 1.00 0.00 WATR +ATOM 844 HT HOH 139 -11.149 22.1038 15.4951 1.00 0.00 WATR +ATOM 845 OT HOH 140 -12.855 21.5179 17.9583 1.00 0.00 WATR +ATOM 846 HT HOH 140 -12.098 22.1038 17.9583 1.00 0.00 WATR +ATOM 847 HT HOH 140 -13.612 22.1038 17.9583 1.00 0.00 WATR ATOM 848 OT HOH 141 -12.855 19.0547 20.4215 1.00 0.00 WATR ATOM 849 HT HOH 141 -12.098 19.6406 20.4215 1.00 0.00 WATR ATOM 850 HT HOH 141 -13.612 19.6406 20.4215 1.00 0.00 WATR @@ -861,10 +861,10 @@ ATOM 856 HT HOH 143 -11.149 19.6406 22.8847 1.00 0.00 WATR ATOM 857 OT HOH 144 -12.855 21.5179 22.8847 1.00 0.00 WATR ATOM 858 HT HOH 144 -12.098 22.1038 22.8847 1.00 0.00 WATR ATOM 859 HT HOH 144 -13.612 22.1038 22.8847 1.00 0.00 WATR -ATOM 860 SOD ION 145 -12.855 19.0547 25.3479 1.00 0.00 SALT -ATOM 861 OT HOH 146 -10.392 21.5179 25.3479 1.00 0.00 WATR -ATOM 862 HT HOH 146 -9.6352 22.1038 25.3479 1.00 0.00 WATR -ATOM 863 HT HOH 146 -11.149 22.1038 25.3479 1.00 0.00 WATR +ATOM 860 OT HOH 145 -12.855 19.0547 25.3479 1.00 0.00 WATR +ATOM 861 HT HOH 145 -12.098 19.6406 25.3479 1.00 0.00 WATR +ATOM 862 HT HOH 145 -13.612 19.6406 25.3479 1.00 0.00 WATR +ATOM 863 SOD ION 146 -10.392 21.5179 25.3479 1.00 0.00 SALT ATOM 864 OT HOH 147 -10.392 19.0547 27.8111 1.00 0.00 WATR ATOM 865 HT HOH 147 -9.6352 19.6406 27.8111 1.00 0.00 WATR ATOM 866 HT HOH 147 -11.149 19.6406 27.8111 1.00 0.00 WATR @@ -904,95 +904,95 @@ ATOM 899 HT HOH 158 -6.2227 2.39816 0.71587 1.00 0.00 WATR ATOM 900 OT HOH 159 -5.4658 -0.6509 3.17907 1.00 0.00 WATR ATOM 901 HT HOH 159 -4.7088 -0.0650 3.17907 1.00 0.00 WATR ATOM 902 HT HOH 159 -6.2227 -0.0650 3.17907 1.00 0.00 WATR -ATOM 903 SOD ION 160 -7.9290 1.81228 3.17907 1.00 0.00 SALT -ATOM 904 OT HOH 161 -7.9290 -0.6509 5.64228 1.00 0.00 WATR -ATOM 905 HT HOH 161 -7.1720 -0.0650 5.64228 1.00 0.00 WATR -ATOM 906 HT HOH 161 -8.6859 -0.0650 5.64228 1.00 0.00 WATR -ATOM 907 OT HOH 162 -5.4658 1.81228 5.64228 1.00 0.00 WATR -ATOM 908 HT HOH 162 -4.7088 2.39816 5.64228 1.00 0.00 WATR -ATOM 909 HT HOH 162 -6.2227 2.39816 5.64228 1.00 0.00 WATR -ATOM 910 OT HOH 163 -5.4658 -0.6509 8.10548 1.00 0.00 WATR -ATOM 911 HT HOH 163 -4.7088 -0.0650 8.10548 1.00 0.00 WATR -ATOM 912 HT HOH 163 -6.2227 -0.0650 8.10548 1.00 0.00 WATR -ATOM 913 OT HOH 164 -7.9290 -0.6509 10.5686 1.00 0.00 WATR -ATOM 914 HT HOH 164 -7.1720 -0.0650 10.5686 1.00 0.00 WATR -ATOM 915 HT HOH 164 -8.6859 -0.0650 10.5686 1.00 0.00 WATR -ATOM 916 OT HOH 165 -5.4658 1.81228 10.5686 1.00 0.00 WATR -ATOM 917 HT HOH 165 -4.7088 2.39816 10.5686 1.00 0.00 WATR -ATOM 918 HT HOH 165 -6.2227 2.39816 10.5686 1.00 0.00 WATR -ATOM 919 OT HOH 166 -5.4658 -0.6509 17.9583 1.00 0.00 WATR -ATOM 920 HT HOH 166 -4.7088 -0.0650 17.9583 1.00 0.00 WATR -ATOM 921 HT HOH 166 -6.2227 -0.0650 17.9583 1.00 0.00 WATR -ATOM 922 OT HOH 167 -7.9290 1.81228 17.9583 1.00 0.00 WATR -ATOM 923 HT HOH 167 -7.1720 2.39816 17.9583 1.00 0.00 WATR -ATOM 924 HT HOH 167 -8.6859 2.39816 17.9583 1.00 0.00 WATR -ATOM 925 OT HOH 168 -7.9290 -0.6509 20.4215 1.00 0.00 WATR -ATOM 926 HT HOH 168 -7.1720 -0.0650 20.4215 1.00 0.00 WATR -ATOM 927 HT HOH 168 -8.6859 -0.0650 20.4215 1.00 0.00 WATR -ATOM 928 OT HOH 169 -5.4658 -0.6509 22.8847 1.00 0.00 WATR -ATOM 929 HT HOH 169 -4.7088 -0.0650 22.8847 1.00 0.00 WATR -ATOM 930 HT HOH 169 -6.2227 -0.0650 22.8847 1.00 0.00 WATR -ATOM 931 OT HOH 170 -7.9290 1.81228 22.8847 1.00 0.00 WATR -ATOM 932 HT HOH 170 -7.1720 2.39816 22.8847 1.00 0.00 WATR -ATOM 933 HT HOH 170 -8.6859 2.39816 22.8847 1.00 0.00 WATR -ATOM 934 OT HOH 171 -7.9290 -0.6509 25.3479 1.00 0.00 WATR -ATOM 935 HT HOH 171 -7.1720 -0.0650 25.3479 1.00 0.00 WATR -ATOM 936 HT HOH 171 -8.6859 -0.0650 25.3479 1.00 0.00 WATR -ATOM 937 OT HOH 172 -5.4658 1.81228 25.3479 1.00 0.00 WATR -ATOM 938 HT HOH 172 -4.7088 2.39816 25.3479 1.00 0.00 WATR -ATOM 939 HT HOH 172 -6.2227 2.39816 25.3479 1.00 0.00 WATR -ATOM 940 OT HOH 173 -5.4658 -0.6509 27.8111 1.00 0.00 WATR -ATOM 941 HT HOH 173 -4.7088 -0.0650 27.8111 1.00 0.00 WATR -ATOM 942 HT HOH 173 -6.2227 -0.0650 27.8111 1.00 0.00 WATR -ATOM 943 OT HOH 174 -7.9290 1.81228 27.8111 1.00 0.00 WATR -ATOM 944 HT HOH 174 -7.1720 2.39816 27.8111 1.00 0.00 WATR -ATOM 945 HT HOH 174 -8.6859 2.39816 27.8111 1.00 0.00 WATR -ATOM 946 OT HOH 175 -7.9290 -0.6509 30.2743 1.00 0.00 WATR -ATOM 947 HT HOH 175 -7.1720 -0.0650 30.2743 1.00 0.00 WATR -ATOM 948 HT HOH 175 -8.6859 -0.0650 30.2743 1.00 0.00 WATR -ATOM 949 OT HOH 176 -5.4658 1.81228 30.2743 1.00 0.00 WATR -ATOM 950 HT HOH 176 -4.7088 2.39816 30.2743 1.00 0.00 WATR -ATOM 951 HT HOH 176 -6.2227 2.39816 30.2743 1.00 0.00 WATR -ATOM 952 OT HOH 177 -5.4658 -0.6509 32.7375 1.00 0.00 WATR -ATOM 953 HT HOH 177 -4.7088 -0.0650 32.7375 1.00 0.00 WATR -ATOM 954 HT HOH 177 -6.2227 -0.0650 32.7375 1.00 0.00 WATR -ATOM 955 OT HOH 178 -7.9290 1.81228 32.7375 1.00 0.00 WATR -ATOM 956 HT HOH 178 -7.1720 2.39816 32.7375 1.00 0.00 WATR -ATOM 957 HT HOH 178 -8.6859 2.39816 32.7375 1.00 0.00 WATR -ATOM 958 SOD ION 179 -7.9290 4.27548 -4.2105 1.00 0.00 SALT -ATOM 959 OT HOH 180 -5.4658 6.73869 -4.2105 1.00 0.00 WATR -ATOM 960 HT HOH 180 -4.7088 7.32457 -4.2105 1.00 0.00 WATR -ATOM 961 HT HOH 180 -6.2227 7.32457 -4.2105 1.00 0.00 WATR -ATOM 962 OT HOH 181 -5.4658 4.27548 -1.7473 1.00 0.00 WATR -ATOM 963 HT HOH 181 -4.7088 4.86136 -1.7473 1.00 0.00 WATR -ATOM 964 HT HOH 181 -6.2227 4.86136 -1.7473 1.00 0.00 WATR -ATOM 965 OT HOH 182 -7.9290 6.73869 -1.7473 1.00 0.00 WATR -ATOM 966 HT HOH 182 -7.1720 7.32457 -1.7473 1.00 0.00 WATR -ATOM 967 HT HOH 182 -8.6859 7.32457 -1.7473 1.00 0.00 WATR -ATOM 968 OT HOH 183 -7.9290 4.27548 0.71587 1.00 0.00 WATR -ATOM 969 HT HOH 183 -7.1720 4.86136 0.71587 1.00 0.00 WATR -ATOM 970 HT HOH 183 -8.6859 4.86136 0.71587 1.00 0.00 WATR -ATOM 971 OT HOH 184 -5.4658 6.73869 0.71587 1.00 0.00 WATR -ATOM 972 HT HOH 184 -4.7088 7.32457 0.71587 1.00 0.00 WATR -ATOM 973 HT HOH 184 -6.2227 7.32457 0.71587 1.00 0.00 WATR -ATOM 974 OT HOH 185 -5.4658 4.27548 3.17907 1.00 0.00 WATR -ATOM 975 HT HOH 185 -4.7088 4.86136 3.17907 1.00 0.00 WATR -ATOM 976 HT HOH 185 -6.2227 4.86136 3.17907 1.00 0.00 WATR -ATOM 977 OT HOH 186 -7.9290 6.73869 3.17907 1.00 0.00 WATR -ATOM 978 HT HOH 186 -7.1720 7.32457 3.17907 1.00 0.00 WATR -ATOM 979 HT HOH 186 -8.6859 7.32457 3.17907 1.00 0.00 WATR -ATOM 980 OT HOH 187 -7.9290 4.27548 5.64228 1.00 0.00 WATR -ATOM 981 HT HOH 187 -7.1720 4.86136 5.64228 1.00 0.00 WATR -ATOM 982 HT HOH 187 -8.6859 4.86136 5.64228 1.00 0.00 WATR -ATOM 983 OT HOH 188 -7.9290 6.73869 17.9583 1.00 0.00 WATR -ATOM 984 HT HOH 188 -7.1720 7.32457 17.9583 1.00 0.00 WATR -ATOM 985 HT HOH 188 -8.6859 7.32457 17.9583 1.00 0.00 WATR -ATOM 986 OT HOH 189 -7.9290 4.27548 20.4215 1.00 0.00 WATR -ATOM 987 HT HOH 189 -7.1720 4.86136 20.4215 1.00 0.00 WATR -ATOM 988 HT HOH 189 -8.6859 4.86136 20.4215 1.00 0.00 WATR -ATOM 989 OT HOH 190 -7.9290 4.27548 25.3479 1.00 0.00 WATR -ATOM 990 HT HOH 190 -7.1720 4.86136 25.3479 1.00 0.00 WATR -ATOM 991 HT HOH 190 -8.6859 4.86136 25.3479 1.00 0.00 WATR +ATOM 903 OT HOH 160 -7.9290 1.81228 3.17907 1.00 0.00 WATR +ATOM 904 HT HOH 160 -7.1720 2.39816 3.17907 1.00 0.00 WATR +ATOM 905 HT HOH 160 -8.6859 2.39816 3.17907 1.00 0.00 WATR +ATOM 906 OT HOH 161 -7.9290 -0.6509 5.64228 1.00 0.00 WATR +ATOM 907 HT HOH 161 -7.1720 -0.0650 5.64228 1.00 0.00 WATR +ATOM 908 HT HOH 161 -8.6859 -0.0650 5.64228 1.00 0.00 WATR +ATOM 909 OT HOH 162 -5.4658 1.81228 5.64228 1.00 0.00 WATR +ATOM 910 HT HOH 162 -4.7088 2.39816 5.64228 1.00 0.00 WATR +ATOM 911 HT HOH 162 -6.2227 2.39816 5.64228 1.00 0.00 WATR +ATOM 912 OT HOH 163 -5.4658 -0.6509 8.10548 1.00 0.00 WATR +ATOM 913 HT HOH 163 -4.7088 -0.0650 8.10548 1.00 0.00 WATR +ATOM 914 HT HOH 163 -6.2227 -0.0650 8.10548 1.00 0.00 WATR +ATOM 915 OT HOH 164 -7.9290 -0.6509 10.5686 1.00 0.00 WATR +ATOM 916 HT HOH 164 -7.1720 -0.0650 10.5686 1.00 0.00 WATR +ATOM 917 HT HOH 164 -8.6859 -0.0650 10.5686 1.00 0.00 WATR +ATOM 918 OT HOH 165 -5.4658 1.81228 10.5686 1.00 0.00 WATR +ATOM 919 HT HOH 165 -4.7088 2.39816 10.5686 1.00 0.00 WATR +ATOM 920 HT HOH 165 -6.2227 2.39816 10.5686 1.00 0.00 WATR +ATOM 921 OT HOH 166 -5.4658 -0.6509 17.9583 1.00 0.00 WATR +ATOM 922 HT HOH 166 -4.7088 -0.0650 17.9583 1.00 0.00 WATR +ATOM 923 HT HOH 166 -6.2227 -0.0650 17.9583 1.00 0.00 WATR +ATOM 924 OT HOH 167 -7.9290 1.81228 17.9583 1.00 0.00 WATR +ATOM 925 HT HOH 167 -7.1720 2.39816 17.9583 1.00 0.00 WATR +ATOM 926 HT HOH 167 -8.6859 2.39816 17.9583 1.00 0.00 WATR +ATOM 927 OT HOH 168 -7.9290 -0.6509 20.4215 1.00 0.00 WATR +ATOM 928 HT HOH 168 -7.1720 -0.0650 20.4215 1.00 0.00 WATR +ATOM 929 HT HOH 168 -8.6859 -0.0650 20.4215 1.00 0.00 WATR +ATOM 930 OT HOH 169 -5.4658 -0.6509 22.8847 1.00 0.00 WATR +ATOM 931 HT HOH 169 -4.7088 -0.0650 22.8847 1.00 0.00 WATR +ATOM 932 HT HOH 169 -6.2227 -0.0650 22.8847 1.00 0.00 WATR +ATOM 933 OT HOH 170 -7.9290 1.81228 22.8847 1.00 0.00 WATR +ATOM 934 HT HOH 170 -7.1720 2.39816 22.8847 1.00 0.00 WATR +ATOM 935 HT HOH 170 -8.6859 2.39816 22.8847 1.00 0.00 WATR +ATOM 936 OT HOH 171 -7.9290 -0.6509 25.3479 1.00 0.00 WATR +ATOM 937 HT HOH 171 -7.1720 -0.0650 25.3479 1.00 0.00 WATR +ATOM 938 HT HOH 171 -8.6859 -0.0650 25.3479 1.00 0.00 WATR +ATOM 939 OT HOH 172 -5.4658 1.81228 25.3479 1.00 0.00 WATR +ATOM 940 HT HOH 172 -4.7088 2.39816 25.3479 1.00 0.00 WATR +ATOM 941 HT HOH 172 -6.2227 2.39816 25.3479 1.00 0.00 WATR +ATOM 942 OT HOH 173 -5.4658 -0.6509 27.8111 1.00 0.00 WATR +ATOM 943 HT HOH 173 -4.7088 -0.0650 27.8111 1.00 0.00 WATR +ATOM 944 HT HOH 173 -6.2227 -0.0650 27.8111 1.00 0.00 WATR +ATOM 945 OT HOH 174 -7.9290 1.81228 27.8111 1.00 0.00 WATR +ATOM 946 HT HOH 174 -7.1720 2.39816 27.8111 1.00 0.00 WATR +ATOM 947 HT HOH 174 -8.6859 2.39816 27.8111 1.00 0.00 WATR +ATOM 948 OT HOH 175 -7.9290 -0.6509 30.2743 1.00 0.00 WATR +ATOM 949 HT HOH 175 -7.1720 -0.0650 30.2743 1.00 0.00 WATR +ATOM 950 HT HOH 175 -8.6859 -0.0650 30.2743 1.00 0.00 WATR +ATOM 951 OT HOH 176 -5.4658 1.81228 30.2743 1.00 0.00 WATR +ATOM 952 HT HOH 176 -4.7088 2.39816 30.2743 1.00 0.00 WATR +ATOM 953 HT HOH 176 -6.2227 2.39816 30.2743 1.00 0.00 WATR +ATOM 954 OT HOH 177 -5.4658 -0.6509 32.7375 1.00 0.00 WATR +ATOM 955 HT HOH 177 -4.7088 -0.0650 32.7375 1.00 0.00 WATR +ATOM 956 HT HOH 177 -6.2227 -0.0650 32.7375 1.00 0.00 WATR +ATOM 957 OT HOH 178 -7.9290 1.81228 32.7375 1.00 0.00 WATR +ATOM 958 HT HOH 178 -7.1720 2.39816 32.7375 1.00 0.00 WATR +ATOM 959 HT HOH 178 -8.6859 2.39816 32.7375 1.00 0.00 WATR +ATOM 960 OT HOH 179 -7.9290 4.27548 -4.2105 1.00 0.00 WATR +ATOM 961 HT HOH 179 -7.1720 4.86136 -4.2105 1.00 0.00 WATR +ATOM 962 HT HOH 179 -8.6859 4.86136 -4.2105 1.00 0.00 WATR +ATOM 963 OT HOH 180 -5.4658 6.73869 -4.2105 1.00 0.00 WATR +ATOM 964 HT HOH 180 -4.7088 7.32457 -4.2105 1.00 0.00 WATR +ATOM 965 HT HOH 180 -6.2227 7.32457 -4.2105 1.00 0.00 WATR +ATOM 966 OT HOH 181 -5.4658 4.27548 -1.7473 1.00 0.00 WATR +ATOM 967 HT HOH 181 -4.7088 4.86136 -1.7473 1.00 0.00 WATR +ATOM 968 HT HOH 181 -6.2227 4.86136 -1.7473 1.00 0.00 WATR +ATOM 969 OT HOH 182 -7.9290 6.73869 -1.7473 1.00 0.00 WATR +ATOM 970 HT HOH 182 -7.1720 7.32457 -1.7473 1.00 0.00 WATR +ATOM 971 HT HOH 182 -8.6859 7.32457 -1.7473 1.00 0.00 WATR +ATOM 972 OT HOH 183 -7.9290 4.27548 0.71587 1.00 0.00 WATR +ATOM 973 HT HOH 183 -7.1720 4.86136 0.71587 1.00 0.00 WATR +ATOM 974 HT HOH 183 -8.6859 4.86136 0.71587 1.00 0.00 WATR +ATOM 975 OT HOH 184 -5.4658 6.73869 0.71587 1.00 0.00 WATR +ATOM 976 HT HOH 184 -4.7088 7.32457 0.71587 1.00 0.00 WATR +ATOM 977 HT HOH 184 -6.2227 7.32457 0.71587 1.00 0.00 WATR +ATOM 978 OT HOH 185 -5.4658 4.27548 3.17907 1.00 0.00 WATR +ATOM 979 HT HOH 185 -4.7088 4.86136 3.17907 1.00 0.00 WATR +ATOM 980 HT HOH 185 -6.2227 4.86136 3.17907 1.00 0.00 WATR +ATOM 981 OT HOH 186 -7.9290 6.73869 3.17907 1.00 0.00 WATR +ATOM 982 HT HOH 186 -7.1720 7.32457 3.17907 1.00 0.00 WATR +ATOM 983 HT HOH 186 -8.6859 7.32457 3.17907 1.00 0.00 WATR +ATOM 984 SOD ION 187 -7.9290 4.27548 5.64228 1.00 0.00 SALT +ATOM 985 OT HOH 188 -7.9290 6.73869 17.9583 1.00 0.00 WATR +ATOM 986 HT HOH 188 -7.1720 7.32457 17.9583 1.00 0.00 WATR +ATOM 987 HT HOH 188 -8.6859 7.32457 17.9583 1.00 0.00 WATR +ATOM 988 OT HOH 189 -7.9290 4.27548 20.4215 1.00 0.00 WATR +ATOM 989 HT HOH 189 -7.1720 4.86136 20.4215 1.00 0.00 WATR +ATOM 990 HT HOH 189 -8.6859 4.86136 20.4215 1.00 0.00 WATR +ATOM 991 SOD ION 190 -7.9290 4.27548 25.3479 1.00 0.00 SALT ATOM 992 OT HOH 191 -5.4658 4.27548 27.8111 1.00 0.00 WATR ATOM 993 HT HOH 191 -4.7088 4.86136 27.8111 1.00 0.00 WATR ATOM 994 HT HOH 191 -6.2227 4.86136 27.8111 1.00 0.00 WATR @@ -1038,64 +1038,64 @@ ATOM 1033 HT HOH 204 -8.6859 17.1773 27.8111 1.00 0.00 WATR ATOM 1034 OT HOH 205 -7.9290 14.1283 30.2743 1.00 0.00 WATR ATOM 1035 HT HOH 205 -7.1720 14.7141 30.2743 1.00 0.00 WATR ATOM 1036 HT HOH 205 -8.6859 14.7141 30.2743 1.00 0.00 WATR -ATOM 1037 SOD ION 206 -5.4658 16.5915 30.2743 1.00 0.00 SALT -ATOM 1038 OT HOH 207 -7.9290 16.5915 32.7375 1.00 0.00 WATR -ATOM 1039 HT HOH 207 -7.1720 17.1773 32.7375 1.00 0.00 WATR -ATOM 1040 HT HOH 207 -8.6859 17.1773 32.7375 1.00 0.00 WATR -ATOM 1041 OT HOH 208 -7.9290 19.0547 -4.2105 1.00 0.00 WATR -ATOM 1042 HT HOH 208 -7.1720 19.6406 -4.2105 1.00 0.00 WATR -ATOM 1043 HT HOH 208 -8.6859 19.6406 -4.2105 1.00 0.00 WATR -ATOM 1044 OT HOH 209 -5.4658 21.5179 -4.2105 1.00 0.00 WATR -ATOM 1045 HT HOH 209 -4.7088 22.1038 -4.2105 1.00 0.00 WATR -ATOM 1046 HT HOH 209 -6.2227 22.1038 -4.2105 1.00 0.00 WATR -ATOM 1047 OT HOH 210 -7.9290 21.5179 -1.7473 1.00 0.00 WATR -ATOM 1048 HT HOH 210 -7.1720 22.1038 -1.7473 1.00 0.00 WATR -ATOM 1049 HT HOH 210 -8.6859 22.1038 -1.7473 1.00 0.00 WATR -ATOM 1050 OT HOH 211 -7.9290 21.5179 3.17907 1.00 0.00 WATR -ATOM 1051 HT HOH 211 -7.1720 22.1038 3.17907 1.00 0.00 WATR -ATOM 1052 HT HOH 211 -8.6859 22.1038 3.17907 1.00 0.00 WATR -ATOM 1053 OT HOH 212 -7.9290 19.0547 5.64228 1.00 0.00 WATR -ATOM 1054 HT HOH 212 -7.1720 19.6406 5.64228 1.00 0.00 WATR -ATOM 1055 HT HOH 212 -8.6859 19.6406 5.64228 1.00 0.00 WATR -ATOM 1056 OT HOH 213 -5.4658 21.5179 5.64228 1.00 0.00 WATR -ATOM 1057 HT HOH 213 -4.7088 22.1038 5.64228 1.00 0.00 WATR -ATOM 1058 HT HOH 213 -6.2227 22.1038 5.64228 1.00 0.00 WATR -ATOM 1059 OT HOH 214 -7.9290 21.5179 8.10548 1.00 0.00 WATR -ATOM 1060 HT HOH 214 -7.1720 22.1038 8.10548 1.00 0.00 WATR -ATOM 1061 HT HOH 214 -8.6859 22.1038 8.10548 1.00 0.00 WATR -ATOM 1062 OT HOH 215 -5.4658 21.5179 20.4215 1.00 0.00 WATR -ATOM 1063 HT HOH 215 -4.7088 22.1038 20.4215 1.00 0.00 WATR -ATOM 1064 HT HOH 215 -6.2227 22.1038 20.4215 1.00 0.00 WATR -ATOM 1065 OT HOH 216 -7.9290 21.5179 22.8847 1.00 0.00 WATR -ATOM 1066 HT HOH 216 -7.1720 22.1038 22.8847 1.00 0.00 WATR -ATOM 1067 HT HOH 216 -8.6859 22.1038 22.8847 1.00 0.00 WATR -ATOM 1068 OT HOH 217 -5.4658 21.5179 25.3479 1.00 0.00 WATR -ATOM 1069 HT HOH 217 -4.7088 22.1038 25.3479 1.00 0.00 WATR -ATOM 1070 HT HOH 217 -6.2227 22.1038 25.3479 1.00 0.00 WATR -ATOM 1071 OT HOH 218 -5.4658 19.0547 27.8111 1.00 0.00 WATR -ATOM 1072 HT HOH 218 -4.7088 19.6406 27.8111 1.00 0.00 WATR -ATOM 1073 HT HOH 218 -6.2227 19.6406 27.8111 1.00 0.00 WATR -ATOM 1074 OT HOH 219 -7.9290 21.5179 27.8111 1.00 0.00 WATR -ATOM 1075 HT HOH 219 -7.1720 22.1038 27.8111 1.00 0.00 WATR -ATOM 1076 HT HOH 219 -8.6859 22.1038 27.8111 1.00 0.00 WATR -ATOM 1077 OT HOH 220 -7.9290 19.0547 30.2743 1.00 0.00 WATR -ATOM 1078 HT HOH 220 -7.1720 19.6406 30.2743 1.00 0.00 WATR -ATOM 1079 HT HOH 220 -8.6859 19.6406 30.2743 1.00 0.00 WATR -ATOM 1080 OT HOH 221 -5.4658 21.5179 30.2743 1.00 0.00 WATR -ATOM 1081 HT HOH 221 -4.7088 22.1038 30.2743 1.00 0.00 WATR -ATOM 1082 HT HOH 221 -6.2227 22.1038 30.2743 1.00 0.00 WATR -ATOM 1083 OT HOH 222 -5.4658 19.0547 32.7375 1.00 0.00 WATR -ATOM 1084 HT HOH 222 -4.7088 19.6406 32.7375 1.00 0.00 WATR -ATOM 1085 HT HOH 222 -6.2227 19.6406 32.7375 1.00 0.00 WATR -ATOM 1086 OT HOH 223 -7.9290 21.5179 32.7375 1.00 0.00 WATR -ATOM 1087 HT HOH 223 -7.1720 22.1038 32.7375 1.00 0.00 WATR -ATOM 1088 HT HOH 223 -8.6859 22.1038 32.7375 1.00 0.00 WATR -ATOM 1089 OT HOH 224 -3.0026 -0.6509 -4.2105 1.00 0.00 WATR -ATOM 1090 HT HOH 224 -2.2456 -0.0650 -4.2105 1.00 0.00 WATR -ATOM 1091 HT HOH 224 -3.7595 -0.0650 -4.2105 1.00 0.00 WATR -ATOM 1092 OT HOH 225 -0.5393 1.81228 -4.2105 1.00 0.00 WATR -ATOM 1093 HT HOH 225 0.21755 2.39816 -4.2105 1.00 0.00 WATR -ATOM 1094 HT HOH 225 -1.2963 2.39816 -4.2105 1.00 0.00 WATR +ATOM 1037 OT HOH 206 -5.4658 16.5915 30.2743 1.00 0.00 WATR +ATOM 1038 HT HOH 206 -4.7088 17.1773 30.2743 1.00 0.00 WATR +ATOM 1039 HT HOH 206 -6.2227 17.1773 30.2743 1.00 0.00 WATR +ATOM 1040 OT HOH 207 -7.9290 16.5915 32.7375 1.00 0.00 WATR +ATOM 1041 HT HOH 207 -7.1720 17.1773 32.7375 1.00 0.00 WATR +ATOM 1042 HT HOH 207 -8.6859 17.1773 32.7375 1.00 0.00 WATR +ATOM 1043 OT HOH 208 -7.9290 19.0547 -4.2105 1.00 0.00 WATR +ATOM 1044 HT HOH 208 -7.1720 19.6406 -4.2105 1.00 0.00 WATR +ATOM 1045 HT HOH 208 -8.6859 19.6406 -4.2105 1.00 0.00 WATR +ATOM 1046 OT HOH 209 -5.4658 21.5179 -4.2105 1.00 0.00 WATR +ATOM 1047 HT HOH 209 -4.7088 22.1038 -4.2105 1.00 0.00 WATR +ATOM 1048 HT HOH 209 -6.2227 22.1038 -4.2105 1.00 0.00 WATR +ATOM 1049 OT HOH 210 -7.9290 21.5179 -1.7473 1.00 0.00 WATR +ATOM 1050 HT HOH 210 -7.1720 22.1038 -1.7473 1.00 0.00 WATR +ATOM 1051 HT HOH 210 -8.6859 22.1038 -1.7473 1.00 0.00 WATR +ATOM 1052 OT HOH 211 -7.9290 21.5179 3.17907 1.00 0.00 WATR +ATOM 1053 HT HOH 211 -7.1720 22.1038 3.17907 1.00 0.00 WATR +ATOM 1054 HT HOH 211 -8.6859 22.1038 3.17907 1.00 0.00 WATR +ATOM 1055 OT HOH 212 -7.9290 19.0547 5.64228 1.00 0.00 WATR +ATOM 1056 HT HOH 212 -7.1720 19.6406 5.64228 1.00 0.00 WATR +ATOM 1057 HT HOH 212 -8.6859 19.6406 5.64228 1.00 0.00 WATR +ATOM 1058 OT HOH 213 -5.4658 21.5179 5.64228 1.00 0.00 WATR +ATOM 1059 HT HOH 213 -4.7088 22.1038 5.64228 1.00 0.00 WATR +ATOM 1060 HT HOH 213 -6.2227 22.1038 5.64228 1.00 0.00 WATR +ATOM 1061 OT HOH 214 -7.9290 21.5179 8.10548 1.00 0.00 WATR +ATOM 1062 HT HOH 214 -7.1720 22.1038 8.10548 1.00 0.00 WATR +ATOM 1063 HT HOH 214 -8.6859 22.1038 8.10548 1.00 0.00 WATR +ATOM 1064 OT HOH 215 -5.4658 21.5179 20.4215 1.00 0.00 WATR +ATOM 1065 HT HOH 215 -4.7088 22.1038 20.4215 1.00 0.00 WATR +ATOM 1066 HT HOH 215 -6.2227 22.1038 20.4215 1.00 0.00 WATR +ATOM 1067 OT HOH 216 -7.9290 21.5179 22.8847 1.00 0.00 WATR +ATOM 1068 HT HOH 216 -7.1720 22.1038 22.8847 1.00 0.00 WATR +ATOM 1069 HT HOH 216 -8.6859 22.1038 22.8847 1.00 0.00 WATR +ATOM 1070 OT HOH 217 -5.4658 21.5179 25.3479 1.00 0.00 WATR +ATOM 1071 HT HOH 217 -4.7088 22.1038 25.3479 1.00 0.00 WATR +ATOM 1072 HT HOH 217 -6.2227 22.1038 25.3479 1.00 0.00 WATR +ATOM 1073 OT HOH 218 -5.4658 19.0547 27.8111 1.00 0.00 WATR +ATOM 1074 HT HOH 218 -4.7088 19.6406 27.8111 1.00 0.00 WATR +ATOM 1075 HT HOH 218 -6.2227 19.6406 27.8111 1.00 0.00 WATR +ATOM 1076 OT HOH 219 -7.9290 21.5179 27.8111 1.00 0.00 WATR +ATOM 1077 HT HOH 219 -7.1720 22.1038 27.8111 1.00 0.00 WATR +ATOM 1078 HT HOH 219 -8.6859 22.1038 27.8111 1.00 0.00 WATR +ATOM 1079 OT HOH 220 -7.9290 19.0547 30.2743 1.00 0.00 WATR +ATOM 1080 HT HOH 220 -7.1720 19.6406 30.2743 1.00 0.00 WATR +ATOM 1081 HT HOH 220 -8.6859 19.6406 30.2743 1.00 0.00 WATR +ATOM 1082 OT HOH 221 -5.4658 21.5179 30.2743 1.00 0.00 WATR +ATOM 1083 HT HOH 221 -4.7088 22.1038 30.2743 1.00 0.00 WATR +ATOM 1084 HT HOH 221 -6.2227 22.1038 30.2743 1.00 0.00 WATR +ATOM 1085 OT HOH 222 -5.4658 19.0547 32.7375 1.00 0.00 WATR +ATOM 1086 HT HOH 222 -4.7088 19.6406 32.7375 1.00 0.00 WATR +ATOM 1087 HT HOH 222 -6.2227 19.6406 32.7375 1.00 0.00 WATR +ATOM 1088 OT HOH 223 -7.9290 21.5179 32.7375 1.00 0.00 WATR +ATOM 1089 HT HOH 223 -7.1720 22.1038 32.7375 1.00 0.00 WATR +ATOM 1090 HT HOH 223 -8.6859 22.1038 32.7375 1.00 0.00 WATR +ATOM 1091 OT HOH 224 -3.0026 -0.6509 -4.2105 1.00 0.00 WATR +ATOM 1092 HT HOH 224 -2.2456 -0.0650 -4.2105 1.00 0.00 WATR +ATOM 1093 HT HOH 224 -3.7595 -0.0650 -4.2105 1.00 0.00 WATR +ATOM 1094 SOD ION 225 -0.5393 1.81228 -4.2105 1.00 0.00 SALT ATOM 1095 OT HOH 226 -0.5393 -0.6509 -1.7473 1.00 0.00 WATR ATOM 1096 HT HOH 226 0.21755 -0.0650 -1.7473 1.00 0.00 WATR ATOM 1097 HT HOH 226 -1.2963 -0.0650 -1.7473 1.00 0.00 WATR @@ -1126,468 +1126,468 @@ ATOM 1121 HT HOH 234 -1.2963 -0.0650 8.10548 1.00 0.00 WATR ATOM 1122 OT HOH 235 -3.0026 1.81228 8.10548 1.00 0.00 WATR ATOM 1123 HT HOH 235 -2.2456 2.39816 8.10548 1.00 0.00 WATR ATOM 1124 HT HOH 235 -3.7595 2.39816 8.10548 1.00 0.00 WATR -ATOM 1125 OT HOH 236 -3.0026 -0.6509 10.5686 1.00 0.00 WATR -ATOM 1126 HT HOH 236 -2.2456 -0.0650 10.5686 1.00 0.00 WATR -ATOM 1127 HT HOH 236 -3.7595 -0.0650 10.5686 1.00 0.00 WATR -ATOM 1128 OT HOH 237 -0.5393 1.81228 10.5686 1.00 0.00 WATR -ATOM 1129 HT HOH 237 0.21755 2.39816 10.5686 1.00 0.00 WATR -ATOM 1130 HT HOH 237 -1.2963 2.39816 10.5686 1.00 0.00 WATR -ATOM 1131 OT HOH 238 -0.5393 -0.6509 13.0318 1.00 0.00 WATR -ATOM 1132 HT HOH 238 0.21755 -0.0650 13.0318 1.00 0.00 WATR -ATOM 1133 HT HOH 238 -1.2963 -0.0650 13.0318 1.00 0.00 WATR -ATOM 1134 OT HOH 239 -0.5393 -0.6509 17.9583 1.00 0.00 WATR -ATOM 1135 HT HOH 239 0.21755 -0.0650 17.9583 1.00 0.00 WATR -ATOM 1136 HT HOH 239 -1.2963 -0.0650 17.9583 1.00 0.00 WATR -ATOM 1137 OT HOH 240 -3.0026 -0.6509 20.4215 1.00 0.00 WATR -ATOM 1138 HT HOH 240 -2.2456 -0.0650 20.4215 1.00 0.00 WATR -ATOM 1139 HT HOH 240 -3.7595 -0.0650 20.4215 1.00 0.00 WATR -ATOM 1140 OT HOH 241 -0.5393 -0.6509 22.8847 1.00 0.00 WATR -ATOM 1141 HT HOH 241 0.21755 -0.0650 22.8847 1.00 0.00 WATR -ATOM 1142 HT HOH 241 -1.2963 -0.0650 22.8847 1.00 0.00 WATR -ATOM 1143 OT HOH 242 -3.0026 1.81228 22.8847 1.00 0.00 WATR -ATOM 1144 HT HOH 242 -2.2456 2.39816 22.8847 1.00 0.00 WATR -ATOM 1145 HT HOH 242 -3.7595 2.39816 22.8847 1.00 0.00 WATR -ATOM 1146 OT HOH 243 -3.0026 -0.6509 25.3479 1.00 0.00 WATR -ATOM 1147 HT HOH 243 -2.2456 -0.0650 25.3479 1.00 0.00 WATR -ATOM 1148 HT HOH 243 -3.7595 -0.0650 25.3479 1.00 0.00 WATR -ATOM 1149 OT HOH 244 -0.5393 1.81228 25.3479 1.00 0.00 WATR -ATOM 1150 HT HOH 244 0.21755 2.39816 25.3479 1.00 0.00 WATR -ATOM 1151 HT HOH 244 -1.2963 2.39816 25.3479 1.00 0.00 WATR -ATOM 1152 OT HOH 245 -0.5393 -0.6509 27.8111 1.00 0.00 WATR -ATOM 1153 HT HOH 245 0.21755 -0.0650 27.8111 1.00 0.00 WATR -ATOM 1154 HT HOH 245 -1.2963 -0.0650 27.8111 1.00 0.00 WATR -ATOM 1155 OT HOH 246 -3.0026 1.81228 27.8111 1.00 0.00 WATR -ATOM 1156 HT HOH 246 -2.2456 2.39816 27.8111 1.00 0.00 WATR -ATOM 1157 HT HOH 246 -3.7595 2.39816 27.8111 1.00 0.00 WATR -ATOM 1158 OT HOH 247 -3.0026 -0.6509 30.2743 1.00 0.00 WATR -ATOM 1159 HT HOH 247 -2.2456 -0.0650 30.2743 1.00 0.00 WATR -ATOM 1160 HT HOH 247 -3.7595 -0.0650 30.2743 1.00 0.00 WATR -ATOM 1161 OT HOH 248 -0.5393 1.81228 30.2743 1.00 0.00 WATR -ATOM 1162 HT HOH 248 0.21755 2.39816 30.2743 1.00 0.00 WATR -ATOM 1163 HT HOH 248 -1.2963 2.39816 30.2743 1.00 0.00 WATR -ATOM 1164 OT HOH 249 -0.5393 -0.6509 32.7375 1.00 0.00 WATR -ATOM 1165 HT HOH 249 0.21755 -0.0650 32.7375 1.00 0.00 WATR -ATOM 1166 HT HOH 249 -1.2963 -0.0650 32.7375 1.00 0.00 WATR -ATOM 1167 OT HOH 250 -3.0026 1.81228 32.7375 1.00 0.00 WATR -ATOM 1168 HT HOH 250 -2.2456 2.39816 32.7375 1.00 0.00 WATR -ATOM 1169 HT HOH 250 -3.7595 2.39816 32.7375 1.00 0.00 WATR -ATOM 1170 OT HOH 251 -3.0026 4.27548 -4.2105 1.00 0.00 WATR -ATOM 1171 HT HOH 251 -2.2456 4.86136 -4.2105 1.00 0.00 WATR -ATOM 1172 HT HOH 251 -3.7595 4.86136 -4.2105 1.00 0.00 WATR -ATOM 1173 OT HOH 252 -0.5393 6.73869 -4.2105 1.00 0.00 WATR -ATOM 1174 HT HOH 252 0.21755 7.32457 -4.2105 1.00 0.00 WATR -ATOM 1175 HT HOH 252 -1.2963 7.32457 -4.2105 1.00 0.00 WATR -ATOM 1176 OT HOH 253 -3.0026 4.27548 0.71587 1.00 0.00 WATR -ATOM 1177 HT HOH 253 -2.2456 4.86136 0.71587 1.00 0.00 WATR -ATOM 1178 HT HOH 253 -3.7595 4.86136 0.71587 1.00 0.00 WATR -ATOM 1179 OT HOH 254 -3.0026 4.27548 5.64228 1.00 0.00 WATR -ATOM 1180 HT HOH 254 -2.2456 4.86136 5.64228 1.00 0.00 WATR -ATOM 1181 HT HOH 254 -3.7595 4.86136 5.64228 1.00 0.00 WATR -ATOM 1182 OT HOH 255 -0.5393 4.27548 8.10548 1.00 0.00 WATR -ATOM 1183 HT HOH 255 0.21755 4.86136 8.10548 1.00 0.00 WATR -ATOM 1184 HT HOH 255 -1.2963 4.86136 8.10548 1.00 0.00 WATR -ATOM 1185 OT HOH 256 -3.0026 4.27548 10.5686 1.00 0.00 WATR -ATOM 1186 HT HOH 256 -2.2456 4.86136 10.5686 1.00 0.00 WATR -ATOM 1187 HT HOH 256 -3.7595 4.86136 10.5686 1.00 0.00 WATR -ATOM 1188 OT HOH 257 -0.5393 4.27548 13.0318 1.00 0.00 WATR -ATOM 1189 HT HOH 257 0.21755 4.86136 13.0318 1.00 0.00 WATR -ATOM 1190 HT HOH 257 -1.2963 4.86136 13.0318 1.00 0.00 WATR -ATOM 1191 OT HOH 258 -0.5393 4.27548 27.8111 1.00 0.00 WATR -ATOM 1192 HT HOH 258 0.21755 4.86136 27.8111 1.00 0.00 WATR -ATOM 1193 HT HOH 258 -1.2963 4.86136 27.8111 1.00 0.00 WATR -ATOM 1194 OT HOH 259 -3.0026 4.27548 30.2743 1.00 0.00 WATR -ATOM 1195 HT HOH 259 -2.2456 4.86136 30.2743 1.00 0.00 WATR -ATOM 1196 HT HOH 259 -3.7595 4.86136 30.2743 1.00 0.00 WATR -ATOM 1197 OT HOH 260 -0.5393 6.73869 30.2743 1.00 0.00 WATR -ATOM 1198 HT HOH 260 0.21755 7.32457 30.2743 1.00 0.00 WATR -ATOM 1199 HT HOH 260 -1.2963 7.32457 30.2743 1.00 0.00 WATR -ATOM 1200 OT HOH 261 -0.5393 4.27548 32.7375 1.00 0.00 WATR -ATOM 1201 HT HOH 261 0.21755 4.86136 32.7375 1.00 0.00 WATR -ATOM 1202 HT HOH 261 -1.2963 4.86136 32.7375 1.00 0.00 WATR -ATOM 1203 OT HOH 262 -3.0026 6.73869 32.7375 1.00 0.00 WATR -ATOM 1204 HT HOH 262 -2.2456 7.32457 32.7375 1.00 0.00 WATR -ATOM 1205 HT HOH 262 -3.7595 7.32457 32.7375 1.00 0.00 WATR -ATOM 1206 OT HOH 263 -0.5393 9.20189 32.7375 1.00 0.00 WATR -ATOM 1207 HT HOH 263 0.21755 9.78777 32.7375 1.00 0.00 WATR -ATOM 1208 HT HOH 263 -1.2963 9.78777 32.7375 1.00 0.00 WATR -ATOM 1209 OT HOH 264 -0.5393 21.5179 -4.2105 1.00 0.00 WATR -ATOM 1210 HT HOH 264 0.21755 22.1038 -4.2105 1.00 0.00 WATR -ATOM 1211 HT HOH 264 -1.2963 22.1038 -4.2105 1.00 0.00 WATR -ATOM 1212 OT HOH 265 -3.0026 21.5179 -1.7473 1.00 0.00 WATR -ATOM 1213 HT HOH 265 -2.2456 22.1038 -1.7473 1.00 0.00 WATR -ATOM 1214 HT HOH 265 -3.7595 22.1038 -1.7473 1.00 0.00 WATR -ATOM 1215 OT HOH 266 -0.5393 21.5179 0.71587 1.00 0.00 WATR -ATOM 1216 HT HOH 266 0.21755 22.1038 0.71587 1.00 0.00 WATR -ATOM 1217 HT HOH 266 -1.2963 22.1038 0.71587 1.00 0.00 WATR -ATOM 1218 OT HOH 267 -0.5393 19.0547 3.17907 1.00 0.00 WATR -ATOM 1219 HT HOH 267 0.21755 19.6406 3.17907 1.00 0.00 WATR -ATOM 1220 HT HOH 267 -1.2963 19.6406 3.17907 1.00 0.00 WATR -ATOM 1221 OT HOH 268 -3.0026 21.5179 3.17907 1.00 0.00 WATR -ATOM 1222 HT HOH 268 -2.2456 22.1038 3.17907 1.00 0.00 WATR -ATOM 1223 HT HOH 268 -3.7595 22.1038 3.17907 1.00 0.00 WATR -ATOM 1224 OT HOH 269 -3.0026 19.0547 5.64228 1.00 0.00 WATR -ATOM 1225 HT HOH 269 -2.2456 19.6406 5.64228 1.00 0.00 WATR -ATOM 1226 HT HOH 269 -3.7595 19.6406 5.64228 1.00 0.00 WATR -ATOM 1227 OT HOH 270 -0.5393 21.5179 5.64228 1.00 0.00 WATR -ATOM 1228 HT HOH 270 0.21755 22.1038 5.64228 1.00 0.00 WATR -ATOM 1229 HT HOH 270 -1.2963 22.1038 5.64228 1.00 0.00 WATR -ATOM 1230 OT HOH 271 -0.5393 21.5179 15.4951 1.00 0.00 WATR -ATOM 1231 HT HOH 271 0.21755 22.1038 15.4951 1.00 0.00 WATR -ATOM 1232 HT HOH 271 -1.2963 22.1038 15.4951 1.00 0.00 WATR -ATOM 1233 OT HOH 272 -3.0026 21.5179 17.9583 1.00 0.00 WATR -ATOM 1234 HT HOH 272 -2.2456 22.1038 17.9583 1.00 0.00 WATR -ATOM 1235 HT HOH 272 -3.7595 22.1038 17.9583 1.00 0.00 WATR -ATOM 1236 OT HOH 273 -0.5393 21.5179 20.4215 1.00 0.00 WATR -ATOM 1237 HT HOH 273 0.21755 22.1038 20.4215 1.00 0.00 WATR -ATOM 1238 HT HOH 273 -1.2963 22.1038 20.4215 1.00 0.00 WATR -ATOM 1239 OT HOH 274 -0.5393 19.0547 22.8847 1.00 0.00 WATR -ATOM 1240 HT HOH 274 0.21755 19.6406 22.8847 1.00 0.00 WATR -ATOM 1241 HT HOH 274 -1.2963 19.6406 22.8847 1.00 0.00 WATR -ATOM 1242 OT HOH 275 -3.0026 21.5179 22.8847 1.00 0.00 WATR -ATOM 1243 HT HOH 275 -2.2456 22.1038 22.8847 1.00 0.00 WATR -ATOM 1244 HT HOH 275 -3.7595 22.1038 22.8847 1.00 0.00 WATR -ATOM 1245 OT HOH 276 -0.5393 21.5179 25.3479 1.00 0.00 WATR -ATOM 1246 HT HOH 276 0.21755 22.1038 25.3479 1.00 0.00 WATR -ATOM 1247 HT HOH 276 -1.2963 22.1038 25.3479 1.00 0.00 WATR -ATOM 1248 OT HOH 277 -0.5393 19.0547 27.8111 1.00 0.00 WATR -ATOM 1249 HT HOH 277 0.21755 19.6406 27.8111 1.00 0.00 WATR -ATOM 1250 HT HOH 277 -1.2963 19.6406 27.8111 1.00 0.00 WATR -ATOM 1251 OT HOH 278 -3.0026 21.5179 27.8111 1.00 0.00 WATR -ATOM 1252 HT HOH 278 -2.2456 22.1038 27.8111 1.00 0.00 WATR -ATOM 1253 HT HOH 278 -3.7595 22.1038 27.8111 1.00 0.00 WATR -ATOM 1254 OT HOH 279 -3.0026 19.0547 30.2743 1.00 0.00 WATR -ATOM 1255 HT HOH 279 -2.2456 19.6406 30.2743 1.00 0.00 WATR -ATOM 1256 HT HOH 279 -3.7595 19.6406 30.2743 1.00 0.00 WATR -ATOM 1257 OT HOH 280 -0.5393 21.5179 30.2743 1.00 0.00 WATR -ATOM 1258 HT HOH 280 0.21755 22.1038 30.2743 1.00 0.00 WATR -ATOM 1259 HT HOH 280 -1.2963 22.1038 30.2743 1.00 0.00 WATR -ATOM 1260 SOD ION 281 -0.5393 19.0547 32.7375 1.00 0.00 SALT -ATOM 1261 OT HOH 282 -3.0026 21.5179 32.7375 1.00 0.00 WATR -ATOM 1262 HT HOH 282 -2.2456 22.1038 32.7375 1.00 0.00 WATR -ATOM 1263 HT HOH 282 -3.7595 22.1038 32.7375 1.00 0.00 WATR -ATOM 1264 OT HOH 283 1.92380 -0.6509 -4.2105 1.00 0.00 WATR -ATOM 1265 HT HOH 283 2.68075 -0.0650 -4.2105 1.00 0.00 WATR -ATOM 1266 HT HOH 283 1.16685 -0.0650 -4.2105 1.00 0.00 WATR -ATOM 1267 OT HOH 284 1.92380 1.81228 3.17907 1.00 0.00 WATR -ATOM 1268 HT HOH 284 2.68075 2.39816 3.17907 1.00 0.00 WATR -ATOM 1269 HT HOH 284 1.16685 2.39816 3.17907 1.00 0.00 WATR -ATOM 1270 OT HOH 285 1.92380 -0.6509 5.64228 1.00 0.00 WATR -ATOM 1271 HT HOH 285 2.68075 -0.0650 5.64228 1.00 0.00 WATR -ATOM 1272 HT HOH 285 1.16685 -0.0650 5.64228 1.00 0.00 WATR -ATOM 1273 OT HOH 286 4.38701 1.81228 5.64228 1.00 0.00 WATR -ATOM 1274 HT HOH 286 5.14396 2.39816 5.64228 1.00 0.00 WATR -ATOM 1275 HT HOH 286 3.63006 2.39816 5.64228 1.00 0.00 WATR -ATOM 1276 OT HOH 287 4.38701 -0.6509 8.10548 1.00 0.00 WATR -ATOM 1277 HT HOH 287 5.14396 -0.0650 8.10548 1.00 0.00 WATR -ATOM 1278 HT HOH 287 3.63006 -0.0650 8.10548 1.00 0.00 WATR -ATOM 1279 OT HOH 288 1.92380 1.81228 8.10548 1.00 0.00 WATR -ATOM 1280 HT HOH 288 2.68075 2.39816 8.10548 1.00 0.00 WATR -ATOM 1281 HT HOH 288 1.16685 2.39816 8.10548 1.00 0.00 WATR -ATOM 1282 OT HOH 289 1.92380 -0.6509 10.5686 1.00 0.00 WATR -ATOM 1283 HT HOH 289 2.68075 -0.0650 10.5686 1.00 0.00 WATR -ATOM 1284 HT HOH 289 1.16685 -0.0650 10.5686 1.00 0.00 WATR -ATOM 1285 OT HOH 290 4.38701 1.81228 10.5686 1.00 0.00 WATR -ATOM 1286 HT HOH 290 5.14396 2.39816 10.5686 1.00 0.00 WATR -ATOM 1287 HT HOH 290 3.63006 2.39816 10.5686 1.00 0.00 WATR -ATOM 1288 OT HOH 291 4.38701 -0.6509 13.0318 1.00 0.00 WATR -ATOM 1289 HT HOH 291 5.14396 -0.0650 13.0318 1.00 0.00 WATR -ATOM 1290 HT HOH 291 3.63006 -0.0650 13.0318 1.00 0.00 WATR -ATOM 1291 OT HOH 292 1.92380 1.81228 13.0318 1.00 0.00 WATR -ATOM 1292 HT HOH 292 2.68075 2.39816 13.0318 1.00 0.00 WATR -ATOM 1293 HT HOH 292 1.16685 2.39816 13.0318 1.00 0.00 WATR -ATOM 1294 OT HOH 293 1.92380 -0.6509 15.4951 1.00 0.00 WATR -ATOM 1295 HT HOH 293 2.68075 -0.0650 15.4951 1.00 0.00 WATR -ATOM 1296 HT HOH 293 1.16685 -0.0650 15.4951 1.00 0.00 WATR -ATOM 1297 OT HOH 294 4.38701 1.81228 15.4951 1.00 0.00 WATR -ATOM 1298 HT HOH 294 5.14396 2.39816 15.4951 1.00 0.00 WATR -ATOM 1299 HT HOH 294 3.63006 2.39816 15.4951 1.00 0.00 WATR -ATOM 1300 OT HOH 295 4.38701 -0.6509 17.9583 1.00 0.00 WATR -ATOM 1301 HT HOH 295 5.14396 -0.0650 17.9583 1.00 0.00 WATR -ATOM 1302 HT HOH 295 3.63006 -0.0650 17.9583 1.00 0.00 WATR -ATOM 1303 OT HOH 296 1.92380 -0.6509 20.4215 1.00 0.00 WATR -ATOM 1304 HT HOH 296 2.68075 -0.0650 20.4215 1.00 0.00 WATR -ATOM 1305 HT HOH 296 1.16685 -0.0650 20.4215 1.00 0.00 WATR -ATOM 1306 OT HOH 297 4.38701 1.81228 20.4215 1.00 0.00 WATR -ATOM 1307 HT HOH 297 5.14396 2.39816 20.4215 1.00 0.00 WATR -ATOM 1308 HT HOH 297 3.63006 2.39816 20.4215 1.00 0.00 WATR -ATOM 1309 OT HOH 298 4.38701 -0.6509 22.8847 1.00 0.00 WATR -ATOM 1310 HT HOH 298 5.14396 -0.0650 22.8847 1.00 0.00 WATR -ATOM 1311 HT HOH 298 3.63006 -0.0650 22.8847 1.00 0.00 WATR -ATOM 1312 SOD ION 299 1.92380 1.81228 22.8847 1.00 0.00 SALT -ATOM 1313 OT HOH 300 1.92380 -0.6509 25.3479 1.00 0.00 WATR -ATOM 1314 HT HOH 300 2.68075 -0.0650 25.3479 1.00 0.00 WATR -ATOM 1315 HT HOH 300 1.16685 -0.0650 25.3479 1.00 0.00 WATR -ATOM 1316 OT HOH 301 4.38701 1.81228 25.3479 1.00 0.00 WATR -ATOM 1317 HT HOH 301 5.14396 2.39816 25.3479 1.00 0.00 WATR -ATOM 1318 HT HOH 301 3.63006 2.39816 25.3479 1.00 0.00 WATR -ATOM 1319 OT HOH 302 4.38701 -0.6509 27.8111 1.00 0.00 WATR -ATOM 1320 HT HOH 302 5.14396 -0.0650 27.8111 1.00 0.00 WATR -ATOM 1321 HT HOH 302 3.63006 -0.0650 27.8111 1.00 0.00 WATR -ATOM 1322 OT HOH 303 1.92380 1.81228 27.8111 1.00 0.00 WATR -ATOM 1323 HT HOH 303 2.68075 2.39816 27.8111 1.00 0.00 WATR -ATOM 1324 HT HOH 303 1.16685 2.39816 27.8111 1.00 0.00 WATR -ATOM 1325 OT HOH 304 1.92380 -0.6509 30.2743 1.00 0.00 WATR -ATOM 1326 HT HOH 304 2.68075 -0.0650 30.2743 1.00 0.00 WATR -ATOM 1327 HT HOH 304 1.16685 -0.0650 30.2743 1.00 0.00 WATR -ATOM 1328 OT HOH 305 4.38701 1.81228 30.2743 1.00 0.00 WATR -ATOM 1329 HT HOH 305 5.14396 2.39816 30.2743 1.00 0.00 WATR -ATOM 1330 HT HOH 305 3.63006 2.39816 30.2743 1.00 0.00 WATR -ATOM 1331 OT HOH 306 4.38701 -0.6509 32.7375 1.00 0.00 WATR -ATOM 1332 HT HOH 306 5.14396 -0.0650 32.7375 1.00 0.00 WATR -ATOM 1333 HT HOH 306 3.63006 -0.0650 32.7375 1.00 0.00 WATR -ATOM 1334 OT HOH 307 1.92380 1.81228 32.7375 1.00 0.00 WATR -ATOM 1335 HT HOH 307 2.68075 2.39816 32.7375 1.00 0.00 WATR -ATOM 1336 HT HOH 307 1.16685 2.39816 32.7375 1.00 0.00 WATR -ATOM 1337 OT HOH 308 1.92380 4.27548 -4.2105 1.00 0.00 WATR -ATOM 1338 HT HOH 308 2.68075 4.86136 -4.2105 1.00 0.00 WATR -ATOM 1339 HT HOH 308 1.16685 4.86136 -4.2105 1.00 0.00 WATR -ATOM 1340 OT HOH 309 4.38701 6.73869 -4.2105 1.00 0.00 WATR -ATOM 1341 HT HOH 309 5.14396 7.32457 -4.2105 1.00 0.00 WATR -ATOM 1342 HT HOH 309 3.63006 7.32457 -4.2105 1.00 0.00 WATR -ATOM 1343 OT HOH 310 4.38701 4.27548 8.10548 1.00 0.00 WATR -ATOM 1344 HT HOH 310 5.14396 4.86136 8.10548 1.00 0.00 WATR -ATOM 1345 HT HOH 310 3.63006 4.86136 8.10548 1.00 0.00 WATR -ATOM 1346 OT HOH 311 1.92380 6.73869 8.10548 1.00 0.00 WATR -ATOM 1347 HT HOH 311 2.68075 7.32457 8.10548 1.00 0.00 WATR -ATOM 1348 HT HOH 311 1.16685 7.32457 8.10548 1.00 0.00 WATR -ATOM 1349 OT HOH 312 1.92380 4.27548 10.5686 1.00 0.00 WATR -ATOM 1350 HT HOH 312 2.68075 4.86136 10.5686 1.00 0.00 WATR -ATOM 1351 HT HOH 312 1.16685 4.86136 10.5686 1.00 0.00 WATR -ATOM 1352 OT HOH 313 4.38701 6.73869 10.5686 1.00 0.00 WATR -ATOM 1353 HT HOH 313 5.14396 7.32457 10.5686 1.00 0.00 WATR -ATOM 1354 HT HOH 313 3.63006 7.32457 10.5686 1.00 0.00 WATR -ATOM 1355 OT HOH 314 4.38701 4.27548 13.0318 1.00 0.00 WATR -ATOM 1356 HT HOH 314 5.14396 4.86136 13.0318 1.00 0.00 WATR -ATOM 1357 HT HOH 314 3.63006 4.86136 13.0318 1.00 0.00 WATR -ATOM 1358 OT HOH 315 1.92380 6.73869 13.0318 1.00 0.00 WATR -ATOM 1359 HT HOH 315 2.68075 7.32457 13.0318 1.00 0.00 WATR -ATOM 1360 HT HOH 315 1.16685 7.32457 13.0318 1.00 0.00 WATR -ATOM 1361 OT HOH 316 1.92380 4.27548 15.4951 1.00 0.00 WATR -ATOM 1362 HT HOH 316 2.68075 4.86136 15.4951 1.00 0.00 WATR -ATOM 1363 HT HOH 316 1.16685 4.86136 15.4951 1.00 0.00 WATR -ATOM 1364 OT HOH 317 4.38701 6.73869 15.4951 1.00 0.00 WATR -ATOM 1365 HT HOH 317 5.14396 7.32457 15.4951 1.00 0.00 WATR -ATOM 1366 HT HOH 317 3.63006 7.32457 15.4951 1.00 0.00 WATR -ATOM 1367 OT HOH 318 4.38701 4.27548 17.9583 1.00 0.00 WATR -ATOM 1368 HT HOH 318 5.14396 4.86136 17.9583 1.00 0.00 WATR -ATOM 1369 HT HOH 318 3.63006 4.86136 17.9583 1.00 0.00 WATR -ATOM 1370 OT HOH 319 4.38701 6.73869 20.4215 1.00 0.00 WATR -ATOM 1371 HT HOH 319 5.14396 7.32457 20.4215 1.00 0.00 WATR -ATOM 1372 HT HOH 319 3.63006 7.32457 20.4215 1.00 0.00 WATR -ATOM 1373 OT HOH 320 4.38701 4.27548 22.8847 1.00 0.00 WATR -ATOM 1374 HT HOH 320 5.14396 4.86136 22.8847 1.00 0.00 WATR -ATOM 1375 HT HOH 320 3.63006 4.86136 22.8847 1.00 0.00 WATR -ATOM 1376 OT HOH 321 1.92380 4.27548 25.3479 1.00 0.00 WATR -ATOM 1377 HT HOH 321 2.68075 4.86136 25.3479 1.00 0.00 WATR -ATOM 1378 HT HOH 321 1.16685 4.86136 25.3479 1.00 0.00 WATR -ATOM 1379 OT HOH 322 4.38701 6.73869 25.3479 1.00 0.00 WATR -ATOM 1380 HT HOH 322 5.14396 7.32457 25.3479 1.00 0.00 WATR -ATOM 1381 HT HOH 322 3.63006 7.32457 25.3479 1.00 0.00 WATR -ATOM 1382 OT HOH 323 4.38701 4.27548 27.8111 1.00 0.00 WATR -ATOM 1383 HT HOH 323 5.14396 4.86136 27.8111 1.00 0.00 WATR -ATOM 1384 HT HOH 323 3.63006 4.86136 27.8111 1.00 0.00 WATR -ATOM 1385 OT HOH 324 1.92380 6.73869 27.8111 1.00 0.00 WATR -ATOM 1386 HT HOH 324 2.68075 7.32457 27.8111 1.00 0.00 WATR -ATOM 1387 HT HOH 324 1.16685 7.32457 27.8111 1.00 0.00 WATR -ATOM 1388 OT HOH 325 1.92380 4.27548 30.2743 1.00 0.00 WATR -ATOM 1389 HT HOH 325 2.68075 4.86136 30.2743 1.00 0.00 WATR -ATOM 1390 HT HOH 325 1.16685 4.86136 30.2743 1.00 0.00 WATR -ATOM 1391 OT HOH 326 4.38701 6.73869 30.2743 1.00 0.00 WATR -ATOM 1392 HT HOH 326 5.14396 7.32457 30.2743 1.00 0.00 WATR -ATOM 1393 HT HOH 326 3.63006 7.32457 30.2743 1.00 0.00 WATR -ATOM 1394 OT HOH 327 4.38701 4.27548 32.7375 1.00 0.00 WATR -ATOM 1395 HT HOH 327 5.14396 4.86136 32.7375 1.00 0.00 WATR -ATOM 1396 HT HOH 327 3.63006 4.86136 32.7375 1.00 0.00 WATR -ATOM 1397 OT HOH 328 1.92380 6.73869 32.7375 1.00 0.00 WATR -ATOM 1398 HT HOH 328 2.68075 7.32457 32.7375 1.00 0.00 WATR -ATOM 1399 HT HOH 328 1.16685 7.32457 32.7375 1.00 0.00 WATR -ATOM 1400 OT HOH 329 1.92380 9.20189 -4.2105 1.00 0.00 WATR -ATOM 1401 HT HOH 329 2.68075 9.78777 -4.2105 1.00 0.00 WATR -ATOM 1402 HT HOH 329 1.16685 9.78777 -4.2105 1.00 0.00 WATR -ATOM 1403 OT HOH 330 4.38701 11.6651 -4.2105 1.00 0.00 WATR -ATOM 1404 HT HOH 330 5.14396 12.2509 -4.2105 1.00 0.00 WATR -ATOM 1405 HT HOH 330 3.63006 12.2509 -4.2105 1.00 0.00 WATR -ATOM 1406 OT HOH 331 4.38701 9.20189 13.0318 1.00 0.00 WATR -ATOM 1407 HT HOH 331 5.14396 9.78777 13.0318 1.00 0.00 WATR -ATOM 1408 HT HOH 331 3.63006 9.78777 13.0318 1.00 0.00 WATR -ATOM 1409 OT HOH 332 4.38701 11.6651 15.4951 1.00 0.00 WATR -ATOM 1410 HT HOH 332 5.14396 12.2509 15.4951 1.00 0.00 WATR -ATOM 1411 HT HOH 332 3.63006 12.2509 15.4951 1.00 0.00 WATR -ATOM 1412 OT HOH 333 4.38701 9.20189 17.9583 1.00 0.00 WATR -ATOM 1413 HT HOH 333 5.14396 9.78777 17.9583 1.00 0.00 WATR -ATOM 1414 HT HOH 333 3.63006 9.78777 17.9583 1.00 0.00 WATR -ATOM 1415 OT HOH 334 1.92380 11.6651 17.9583 1.00 0.00 WATR -ATOM 1416 HT HOH 334 2.68075 12.2509 17.9583 1.00 0.00 WATR -ATOM 1417 HT HOH 334 1.16685 12.2509 17.9583 1.00 0.00 WATR -ATOM 1418 OT HOH 335 4.38701 11.6651 20.4215 1.00 0.00 WATR -ATOM 1419 HT HOH 335 5.14396 12.2509 20.4215 1.00 0.00 WATR -ATOM 1420 HT HOH 335 3.63006 12.2509 20.4215 1.00 0.00 WATR -ATOM 1421 OT HOH 336 4.38701 9.20189 22.8847 1.00 0.00 WATR -ATOM 1422 HT HOH 336 5.14396 9.78777 22.8847 1.00 0.00 WATR -ATOM 1423 HT HOH 336 3.63006 9.78777 22.8847 1.00 0.00 WATR -ATOM 1424 OT HOH 337 1.92380 11.6651 22.8847 1.00 0.00 WATR -ATOM 1425 HT HOH 337 2.68075 12.2509 22.8847 1.00 0.00 WATR -ATOM 1426 HT HOH 337 1.16685 12.2509 22.8847 1.00 0.00 WATR -ATOM 1427 OT HOH 338 4.38701 11.6651 25.3479 1.00 0.00 WATR -ATOM 1428 HT HOH 338 5.14396 12.2509 25.3479 1.00 0.00 WATR -ATOM 1429 HT HOH 338 3.63006 12.2509 25.3479 1.00 0.00 WATR -ATOM 1430 OT HOH 339 4.38701 9.20189 27.8111 1.00 0.00 WATR -ATOM 1431 HT HOH 339 5.14396 9.78777 27.8111 1.00 0.00 WATR -ATOM 1432 HT HOH 339 3.63006 9.78777 27.8111 1.00 0.00 WATR -ATOM 1433 OT HOH 340 1.92380 9.20189 30.2743 1.00 0.00 WATR -ATOM 1434 HT HOH 340 2.68075 9.78777 30.2743 1.00 0.00 WATR -ATOM 1435 HT HOH 340 1.16685 9.78777 30.2743 1.00 0.00 WATR -ATOM 1436 OT HOH 341 4.38701 11.6651 30.2743 1.00 0.00 WATR -ATOM 1437 HT HOH 341 5.14396 12.2509 30.2743 1.00 0.00 WATR -ATOM 1438 HT HOH 341 3.63006 12.2509 30.2743 1.00 0.00 WATR -ATOM 1439 OT HOH 342 4.38701 9.20189 32.7375 1.00 0.00 WATR -ATOM 1440 HT HOH 342 5.14396 9.78777 32.7375 1.00 0.00 WATR -ATOM 1441 HT HOH 342 3.63006 9.78777 32.7375 1.00 0.00 WATR -ATOM 1442 OT HOH 343 1.92380 11.6651 32.7375 1.00 0.00 WATR -ATOM 1443 HT HOH 343 2.68075 12.2509 32.7375 1.00 0.00 WATR -ATOM 1444 HT HOH 343 1.16685 12.2509 32.7375 1.00 0.00 WATR -ATOM 1445 SOD ION 344 4.38701 16.5915 -4.2105 1.00 0.00 SALT -ATOM 1446 OT HOH 345 4.38701 14.1283 -1.7473 1.00 0.00 WATR -ATOM 1447 HT HOH 345 5.14396 14.7141 -1.7473 1.00 0.00 WATR -ATOM 1448 HT HOH 345 3.63006 14.7141 -1.7473 1.00 0.00 WATR -ATOM 1449 OT HOH 346 4.38701 16.5915 0.71587 1.00 0.00 WATR -ATOM 1450 HT HOH 346 5.14396 17.1773 0.71587 1.00 0.00 WATR -ATOM 1451 HT HOH 346 3.63006 17.1773 0.71587 1.00 0.00 WATR -ATOM 1452 OT HOH 347 1.92380 16.5915 3.17907 1.00 0.00 WATR -ATOM 1453 HT HOH 347 2.68075 17.1773 3.17907 1.00 0.00 WATR -ATOM 1454 HT HOH 347 1.16685 17.1773 3.17907 1.00 0.00 WATR -ATOM 1455 OT HOH 348 4.38701 16.5915 15.4951 1.00 0.00 WATR -ATOM 1456 HT HOH 348 5.14396 17.1773 15.4951 1.00 0.00 WATR -ATOM 1457 HT HOH 348 3.63006 17.1773 15.4951 1.00 0.00 WATR -ATOM 1458 OT HOH 349 4.38701 14.1283 17.9583 1.00 0.00 WATR -ATOM 1459 HT HOH 349 5.14396 14.7141 17.9583 1.00 0.00 WATR -ATOM 1460 HT HOH 349 3.63006 14.7141 17.9583 1.00 0.00 WATR -ATOM 1461 OT HOH 350 1.92380 16.5915 17.9583 1.00 0.00 WATR -ATOM 1462 HT HOH 350 2.68075 17.1773 17.9583 1.00 0.00 WATR -ATOM 1463 HT HOH 350 1.16685 17.1773 17.9583 1.00 0.00 WATR -ATOM 1464 OT HOH 351 1.92380 14.1283 20.4215 1.00 0.00 WATR -ATOM 1465 HT HOH 351 2.68075 14.7141 20.4215 1.00 0.00 WATR -ATOM 1466 HT HOH 351 1.16685 14.7141 20.4215 1.00 0.00 WATR -ATOM 1467 OT HOH 352 4.38701 16.5915 20.4215 1.00 0.00 WATR -ATOM 1468 HT HOH 352 5.14396 17.1773 20.4215 1.00 0.00 WATR -ATOM 1469 HT HOH 352 3.63006 17.1773 20.4215 1.00 0.00 WATR -ATOM 1470 OT HOH 353 4.38701 14.1283 22.8847 1.00 0.00 WATR -ATOM 1471 HT HOH 353 5.14396 14.7141 22.8847 1.00 0.00 WATR -ATOM 1472 HT HOH 353 3.63006 14.7141 22.8847 1.00 0.00 WATR -ATOM 1473 OT HOH 354 1.92380 16.5915 22.8847 1.00 0.00 WATR -ATOM 1474 HT HOH 354 2.68075 17.1773 22.8847 1.00 0.00 WATR -ATOM 1475 HT HOH 354 1.16685 17.1773 22.8847 1.00 0.00 WATR -ATOM 1476 OT HOH 355 4.38701 16.5915 25.3479 1.00 0.00 WATR -ATOM 1477 HT HOH 355 5.14396 17.1773 25.3479 1.00 0.00 WATR -ATOM 1478 HT HOH 355 3.63006 17.1773 25.3479 1.00 0.00 WATR -ATOM 1479 OT HOH 356 4.38701 14.1283 27.8111 1.00 0.00 WATR -ATOM 1480 HT HOH 356 5.14396 14.7141 27.8111 1.00 0.00 WATR -ATOM 1481 HT HOH 356 3.63006 14.7141 27.8111 1.00 0.00 WATR -ATOM 1482 OT HOH 357 1.92380 16.5915 27.8111 1.00 0.00 WATR -ATOM 1483 HT HOH 357 2.68075 17.1773 27.8111 1.00 0.00 WATR -ATOM 1484 HT HOH 357 1.16685 17.1773 27.8111 1.00 0.00 WATR -ATOM 1485 OT HOH 358 1.92380 14.1283 30.2743 1.00 0.00 WATR -ATOM 1486 HT HOH 358 2.68075 14.7141 30.2743 1.00 0.00 WATR -ATOM 1487 HT HOH 358 1.16685 14.7141 30.2743 1.00 0.00 WATR -ATOM 1488 OT HOH 359 4.38701 16.5915 30.2743 1.00 0.00 WATR -ATOM 1489 HT HOH 359 5.14396 17.1773 30.2743 1.00 0.00 WATR -ATOM 1490 HT HOH 359 3.63006 17.1773 30.2743 1.00 0.00 WATR -ATOM 1491 OT HOH 360 4.38701 14.1283 32.7375 1.00 0.00 WATR -ATOM 1492 HT HOH 360 5.14396 14.7141 32.7375 1.00 0.00 WATR -ATOM 1493 HT HOH 360 3.63006 14.7141 32.7375 1.00 0.00 WATR -ATOM 1494 OT HOH 361 1.92380 16.5915 32.7375 1.00 0.00 WATR -ATOM 1495 HT HOH 361 2.68075 17.1773 32.7375 1.00 0.00 WATR -ATOM 1496 HT HOH 361 1.16685 17.1773 32.7375 1.00 0.00 WATR -ATOM 1497 OT HOH 362 4.38701 21.5179 -4.2105 1.00 0.00 WATR -ATOM 1498 HT HOH 362 5.14396 22.1038 -4.2105 1.00 0.00 WATR -ATOM 1499 HT HOH 362 3.63006 22.1038 -4.2105 1.00 0.00 WATR -ATOM 1500 SOD ION 363 4.38701 19.0547 -1.7473 1.00 0.00 SALT -ATOM 1501 OT HOH 364 1.92380 21.5179 -1.7473 1.00 0.00 WATR -ATOM 1502 HT HOH 364 2.68075 22.1038 -1.7473 1.00 0.00 WATR -ATOM 1503 HT HOH 364 1.16685 22.1038 -1.7473 1.00 0.00 WATR -ATOM 1504 OT HOH 365 1.92380 19.0547 0.71587 1.00 0.00 WATR -ATOM 1505 HT HOH 365 2.68075 19.6406 0.71587 1.00 0.00 WATR -ATOM 1506 HT HOH 365 1.16685 19.6406 0.71587 1.00 0.00 WATR -ATOM 1507 OT HOH 366 4.38701 21.5179 0.71587 1.00 0.00 WATR -ATOM 1508 HT HOH 366 5.14396 22.1038 0.71587 1.00 0.00 WATR -ATOM 1509 HT HOH 366 3.63006 22.1038 0.71587 1.00 0.00 WATR -ATOM 1510 OT HOH 367 4.38701 19.0547 3.17907 1.00 0.00 WATR -ATOM 1511 HT HOH 367 5.14396 19.6406 3.17907 1.00 0.00 WATR -ATOM 1512 HT HOH 367 3.63006 19.6406 3.17907 1.00 0.00 WATR -ATOM 1513 OT HOH 368 1.92380 21.5179 3.17907 1.00 0.00 WATR -ATOM 1514 HT HOH 368 2.68075 22.1038 3.17907 1.00 0.00 WATR -ATOM 1515 HT HOH 368 1.16685 22.1038 3.17907 1.00 0.00 WATR -ATOM 1516 OT HOH 369 4.38701 21.5179 5.64228 1.00 0.00 WATR -ATOM 1517 HT HOH 369 5.14396 22.1038 5.64228 1.00 0.00 WATR -ATOM 1518 HT HOH 369 3.63006 22.1038 5.64228 1.00 0.00 WATR -ATOM 1519 OT HOH 370 4.38701 21.5179 10.5686 1.00 0.00 WATR -ATOM 1520 HT HOH 370 5.14396 22.1038 10.5686 1.00 0.00 WATR -ATOM 1521 HT HOH 370 3.63006 22.1038 10.5686 1.00 0.00 WATR -ATOM 1522 OT HOH 371 4.38701 19.0547 13.0318 1.00 0.00 WATR -ATOM 1523 HT HOH 371 5.14396 19.6406 13.0318 1.00 0.00 WATR -ATOM 1524 HT HOH 371 3.63006 19.6406 13.0318 1.00 0.00 WATR -ATOM 1525 OT HOH 372 1.92380 19.0547 15.4951 1.00 0.00 WATR -ATOM 1526 HT HOH 372 2.68075 19.6406 15.4951 1.00 0.00 WATR -ATOM 1527 HT HOH 372 1.16685 19.6406 15.4951 1.00 0.00 WATR -ATOM 1528 OT HOH 373 4.38701 21.5179 15.4951 1.00 0.00 WATR -ATOM 1529 HT HOH 373 5.14396 22.1038 15.4951 1.00 0.00 WATR -ATOM 1530 HT HOH 373 3.63006 22.1038 15.4951 1.00 0.00 WATR -ATOM 1531 OT HOH 374 4.38701 19.0547 17.9583 1.00 0.00 WATR -ATOM 1532 HT HOH 374 5.14396 19.6406 17.9583 1.00 0.00 WATR -ATOM 1533 HT HOH 374 3.63006 19.6406 17.9583 1.00 0.00 WATR -ATOM 1534 OT HOH 375 1.92380 21.5179 17.9583 1.00 0.00 WATR -ATOM 1535 HT HOH 375 2.68075 22.1038 17.9583 1.00 0.00 WATR -ATOM 1536 HT HOH 375 1.16685 22.1038 17.9583 1.00 0.00 WATR -ATOM 1537 OT HOH 376 1.92380 19.0547 20.4215 1.00 0.00 WATR -ATOM 1538 HT HOH 376 2.68075 19.6406 20.4215 1.00 0.00 WATR -ATOM 1539 HT HOH 376 1.16685 19.6406 20.4215 1.00 0.00 WATR -ATOM 1540 OT HOH 377 4.38701 21.5179 20.4215 1.00 0.00 WATR -ATOM 1541 HT HOH 377 5.14396 22.1038 20.4215 1.00 0.00 WATR -ATOM 1542 HT HOH 377 3.63006 22.1038 20.4215 1.00 0.00 WATR -ATOM 1543 OT HOH 378 4.38701 19.0547 22.8847 1.00 0.00 WATR -ATOM 1544 HT HOH 378 5.14396 19.6406 22.8847 1.00 0.00 WATR -ATOM 1545 HT HOH 378 3.63006 19.6406 22.8847 1.00 0.00 WATR -ATOM 1546 OT HOH 379 1.92380 21.5179 22.8847 1.00 0.00 WATR -ATOM 1547 HT HOH 379 2.68075 22.1038 22.8847 1.00 0.00 WATR -ATOM 1548 HT HOH 379 1.16685 22.1038 22.8847 1.00 0.00 WATR -ATOM 1549 OT HOH 380 1.92380 19.0547 25.3479 1.00 0.00 WATR -ATOM 1550 HT HOH 380 2.68075 19.6406 25.3479 1.00 0.00 WATR -ATOM 1551 HT HOH 380 1.16685 19.6406 25.3479 1.00 0.00 WATR -ATOM 1552 OT HOH 381 4.38701 21.5179 25.3479 1.00 0.00 WATR -ATOM 1553 HT HOH 381 5.14396 22.1038 25.3479 1.00 0.00 WATR -ATOM 1554 HT HOH 381 3.63006 22.1038 25.3479 1.00 0.00 WATR -ATOM 1555 OT HOH 382 4.38701 19.0547 27.8111 1.00 0.00 WATR -ATOM 1556 HT HOH 382 5.14396 19.6406 27.8111 1.00 0.00 WATR -ATOM 1557 HT HOH 382 3.63006 19.6406 27.8111 1.00 0.00 WATR -ATOM 1558 OT HOH 383 1.92380 21.5179 27.8111 1.00 0.00 WATR -ATOM 1559 HT HOH 383 2.68075 22.1038 27.8111 1.00 0.00 WATR -ATOM 1560 HT HOH 383 1.16685 22.1038 27.8111 1.00 0.00 WATR -ATOM 1561 OT HOH 384 1.92380 19.0547 30.2743 1.00 0.00 WATR -ATOM 1562 HT HOH 384 2.68075 19.6406 30.2743 1.00 0.00 WATR -ATOM 1563 HT HOH 384 1.16685 19.6406 30.2743 1.00 0.00 WATR -ATOM 1564 OT HOH 385 4.38701 21.5179 30.2743 1.00 0.00 WATR -ATOM 1565 HT HOH 385 5.14396 22.1038 30.2743 1.00 0.00 WATR -ATOM 1566 HT HOH 385 3.63006 22.1038 30.2743 1.00 0.00 WATR -ATOM 1567 OT HOH 386 4.38701 19.0547 32.7375 1.00 0.00 WATR -ATOM 1568 HT HOH 386 5.14396 19.6406 32.7375 1.00 0.00 WATR -ATOM 1569 HT HOH 386 3.63006 19.6406 32.7375 1.00 0.00 WATR -ATOM 1570 OT HOH 387 1.92380 21.5179 32.7375 1.00 0.00 WATR -ATOM 1571 HT HOH 387 2.68075 22.1038 32.7375 1.00 0.00 WATR -ATOM 1572 HT HOH 387 1.16685 22.1038 32.7375 1.00 0.00 WATR -ATOM 1573 SOD ION 388 6.85021 -0.6509 -4.2105 1.00 0.00 SALT -ATOM 1574 OT HOH 389 9.31342 1.81228 -4.2105 1.00 0.00 WATR -ATOM 1575 HT HOH 389 10.0703 2.39816 -4.2105 1.00 0.00 WATR -ATOM 1576 HT HOH 389 8.55647 2.39816 -4.2105 1.00 0.00 WATR -ATOM 1577 OT HOH 390 9.31342 -0.6509 -1.7473 1.00 0.00 WATR -ATOM 1578 HT HOH 390 10.0703 -0.0650 -1.7473 1.00 0.00 WATR -ATOM 1579 HT HOH 390 8.55647 -0.0650 -1.7473 1.00 0.00 WATR -ATOM 1580 OT HOH 391 9.31342 1.81228 0.71587 1.00 0.00 WATR -ATOM 1581 HT HOH 391 10.0703 2.39816 0.71587 1.00 0.00 WATR -ATOM 1582 HT HOH 391 8.55647 2.39816 0.71587 1.00 0.00 WATR -ATOM 1583 OT HOH 392 9.31342 -0.6509 3.17907 1.00 0.00 WATR -ATOM 1584 HT HOH 392 10.0703 -0.0650 3.17907 1.00 0.00 WATR -ATOM 1585 HT HOH 392 8.55647 -0.0650 3.17907 1.00 0.00 WATR -ATOM 1586 SOD ION 393 6.85021 -0.6509 5.64228 1.00 0.00 SALT +ATOM 1125 SOD ION 236 -3.0026 -0.6509 10.5686 1.00 0.00 SALT +ATOM 1126 OT HOH 237 -0.5393 1.81228 10.5686 1.00 0.00 WATR +ATOM 1127 HT HOH 237 0.21755 2.39816 10.5686 1.00 0.00 WATR +ATOM 1128 HT HOH 237 -1.2963 2.39816 10.5686 1.00 0.00 WATR +ATOM 1129 OT HOH 238 -0.5393 -0.6509 13.0318 1.00 0.00 WATR +ATOM 1130 HT HOH 238 0.21755 -0.0650 13.0318 1.00 0.00 WATR +ATOM 1131 HT HOH 238 -1.2963 -0.0650 13.0318 1.00 0.00 WATR +ATOM 1132 OT HOH 239 -0.5393 -0.6509 17.9583 1.00 0.00 WATR +ATOM 1133 HT HOH 239 0.21755 -0.0650 17.9583 1.00 0.00 WATR +ATOM 1134 HT HOH 239 -1.2963 -0.0650 17.9583 1.00 0.00 WATR +ATOM 1135 OT HOH 240 -3.0026 -0.6509 20.4215 1.00 0.00 WATR +ATOM 1136 HT HOH 240 -2.2456 -0.0650 20.4215 1.00 0.00 WATR +ATOM 1137 HT HOH 240 -3.7595 -0.0650 20.4215 1.00 0.00 WATR +ATOM 1138 OT HOH 241 -0.5393 -0.6509 22.8847 1.00 0.00 WATR +ATOM 1139 HT HOH 241 0.21755 -0.0650 22.8847 1.00 0.00 WATR +ATOM 1140 HT HOH 241 -1.2963 -0.0650 22.8847 1.00 0.00 WATR +ATOM 1141 OT HOH 242 -3.0026 1.81228 22.8847 1.00 0.00 WATR +ATOM 1142 HT HOH 242 -2.2456 2.39816 22.8847 1.00 0.00 WATR +ATOM 1143 HT HOH 242 -3.7595 2.39816 22.8847 1.00 0.00 WATR +ATOM 1144 OT HOH 243 -3.0026 -0.6509 25.3479 1.00 0.00 WATR +ATOM 1145 HT HOH 243 -2.2456 -0.0650 25.3479 1.00 0.00 WATR +ATOM 1146 HT HOH 243 -3.7595 -0.0650 25.3479 1.00 0.00 WATR +ATOM 1147 OT HOH 244 -0.5393 1.81228 25.3479 1.00 0.00 WATR +ATOM 1148 HT HOH 244 0.21755 2.39816 25.3479 1.00 0.00 WATR +ATOM 1149 HT HOH 244 -1.2963 2.39816 25.3479 1.00 0.00 WATR +ATOM 1150 OT HOH 245 -0.5393 -0.6509 27.8111 1.00 0.00 WATR +ATOM 1151 HT HOH 245 0.21755 -0.0650 27.8111 1.00 0.00 WATR +ATOM 1152 HT HOH 245 -1.2963 -0.0650 27.8111 1.00 0.00 WATR +ATOM 1153 OT HOH 246 -3.0026 1.81228 27.8111 1.00 0.00 WATR +ATOM 1154 HT HOH 246 -2.2456 2.39816 27.8111 1.00 0.00 WATR +ATOM 1155 HT HOH 246 -3.7595 2.39816 27.8111 1.00 0.00 WATR +ATOM 1156 OT HOH 247 -3.0026 -0.6509 30.2743 1.00 0.00 WATR +ATOM 1157 HT HOH 247 -2.2456 -0.0650 30.2743 1.00 0.00 WATR +ATOM 1158 HT HOH 247 -3.7595 -0.0650 30.2743 1.00 0.00 WATR +ATOM 1159 OT HOH 248 -0.5393 1.81228 30.2743 1.00 0.00 WATR +ATOM 1160 HT HOH 248 0.21755 2.39816 30.2743 1.00 0.00 WATR +ATOM 1161 HT HOH 248 -1.2963 2.39816 30.2743 1.00 0.00 WATR +ATOM 1162 OT HOH 249 -0.5393 -0.6509 32.7375 1.00 0.00 WATR +ATOM 1163 HT HOH 249 0.21755 -0.0650 32.7375 1.00 0.00 WATR +ATOM 1164 HT HOH 249 -1.2963 -0.0650 32.7375 1.00 0.00 WATR +ATOM 1165 OT HOH 250 -3.0026 1.81228 32.7375 1.00 0.00 WATR +ATOM 1166 HT HOH 250 -2.2456 2.39816 32.7375 1.00 0.00 WATR +ATOM 1167 HT HOH 250 -3.7595 2.39816 32.7375 1.00 0.00 WATR +ATOM 1168 OT HOH 251 -3.0026 4.27548 -4.2105 1.00 0.00 WATR +ATOM 1169 HT HOH 251 -2.2456 4.86136 -4.2105 1.00 0.00 WATR +ATOM 1170 HT HOH 251 -3.7595 4.86136 -4.2105 1.00 0.00 WATR +ATOM 1171 OT HOH 252 -0.5393 6.73869 -4.2105 1.00 0.00 WATR +ATOM 1172 HT HOH 252 0.21755 7.32457 -4.2105 1.00 0.00 WATR +ATOM 1173 HT HOH 252 -1.2963 7.32457 -4.2105 1.00 0.00 WATR +ATOM 1174 OT HOH 253 -3.0026 4.27548 0.71587 1.00 0.00 WATR +ATOM 1175 HT HOH 253 -2.2456 4.86136 0.71587 1.00 0.00 WATR +ATOM 1176 HT HOH 253 -3.7595 4.86136 0.71587 1.00 0.00 WATR +ATOM 1177 OT HOH 254 -3.0026 4.27548 5.64228 1.00 0.00 WATR +ATOM 1178 HT HOH 254 -2.2456 4.86136 5.64228 1.00 0.00 WATR +ATOM 1179 HT HOH 254 -3.7595 4.86136 5.64228 1.00 0.00 WATR +ATOM 1180 OT HOH 255 -0.5393 4.27548 8.10548 1.00 0.00 WATR +ATOM 1181 HT HOH 255 0.21755 4.86136 8.10548 1.00 0.00 WATR +ATOM 1182 HT HOH 255 -1.2963 4.86136 8.10548 1.00 0.00 WATR +ATOM 1183 OT HOH 256 -3.0026 4.27548 10.5686 1.00 0.00 WATR +ATOM 1184 HT HOH 256 -2.2456 4.86136 10.5686 1.00 0.00 WATR +ATOM 1185 HT HOH 256 -3.7595 4.86136 10.5686 1.00 0.00 WATR +ATOM 1186 OT HOH 257 -0.5393 4.27548 13.0318 1.00 0.00 WATR +ATOM 1187 HT HOH 257 0.21755 4.86136 13.0318 1.00 0.00 WATR +ATOM 1188 HT HOH 257 -1.2963 4.86136 13.0318 1.00 0.00 WATR +ATOM 1189 OT HOH 258 -0.5393 4.27548 27.8111 1.00 0.00 WATR +ATOM 1190 HT HOH 258 0.21755 4.86136 27.8111 1.00 0.00 WATR +ATOM 1191 HT HOH 258 -1.2963 4.86136 27.8111 1.00 0.00 WATR +ATOM 1192 OT HOH 259 -3.0026 4.27548 30.2743 1.00 0.00 WATR +ATOM 1193 HT HOH 259 -2.2456 4.86136 30.2743 1.00 0.00 WATR +ATOM 1194 HT HOH 259 -3.7595 4.86136 30.2743 1.00 0.00 WATR +ATOM 1195 OT HOH 260 -0.5393 6.73869 30.2743 1.00 0.00 WATR +ATOM 1196 HT HOH 260 0.21755 7.32457 30.2743 1.00 0.00 WATR +ATOM 1197 HT HOH 260 -1.2963 7.32457 30.2743 1.00 0.00 WATR +ATOM 1198 OT HOH 261 -0.5393 4.27548 32.7375 1.00 0.00 WATR +ATOM 1199 HT HOH 261 0.21755 4.86136 32.7375 1.00 0.00 WATR +ATOM 1200 HT HOH 261 -1.2963 4.86136 32.7375 1.00 0.00 WATR +ATOM 1201 OT HOH 262 -3.0026 6.73869 32.7375 1.00 0.00 WATR +ATOM 1202 HT HOH 262 -2.2456 7.32457 32.7375 1.00 0.00 WATR +ATOM 1203 HT HOH 262 -3.7595 7.32457 32.7375 1.00 0.00 WATR +ATOM 1204 SOD ION 263 -0.5393 9.20189 32.7375 1.00 0.00 SALT +ATOM 1205 OT HOH 264 -0.5393 21.5179 -4.2105 1.00 0.00 WATR +ATOM 1206 HT HOH 264 0.21755 22.1038 -4.2105 1.00 0.00 WATR +ATOM 1207 HT HOH 264 -1.2963 22.1038 -4.2105 1.00 0.00 WATR +ATOM 1208 OT HOH 265 -3.0026 21.5179 -1.7473 1.00 0.00 WATR +ATOM 1209 HT HOH 265 -2.2456 22.1038 -1.7473 1.00 0.00 WATR +ATOM 1210 HT HOH 265 -3.7595 22.1038 -1.7473 1.00 0.00 WATR +ATOM 1211 OT HOH 266 -0.5393 21.5179 0.71587 1.00 0.00 WATR +ATOM 1212 HT HOH 266 0.21755 22.1038 0.71587 1.00 0.00 WATR +ATOM 1213 HT HOH 266 -1.2963 22.1038 0.71587 1.00 0.00 WATR +ATOM 1214 OT HOH 267 -0.5393 19.0547 3.17907 1.00 0.00 WATR +ATOM 1215 HT HOH 267 0.21755 19.6406 3.17907 1.00 0.00 WATR +ATOM 1216 HT HOH 267 -1.2963 19.6406 3.17907 1.00 0.00 WATR +ATOM 1217 SOD ION 268 -3.0026 21.5179 3.17907 1.00 0.00 SALT +ATOM 1218 OT HOH 269 -3.0026 19.0547 5.64228 1.00 0.00 WATR +ATOM 1219 HT HOH 269 -2.2456 19.6406 5.64228 1.00 0.00 WATR +ATOM 1220 HT HOH 269 -3.7595 19.6406 5.64228 1.00 0.00 WATR +ATOM 1221 OT HOH 270 -0.5393 21.5179 5.64228 1.00 0.00 WATR +ATOM 1222 HT HOH 270 0.21755 22.1038 5.64228 1.00 0.00 WATR +ATOM 1223 HT HOH 270 -1.2963 22.1038 5.64228 1.00 0.00 WATR +ATOM 1224 OT HOH 271 -0.5393 21.5179 15.4951 1.00 0.00 WATR +ATOM 1225 HT HOH 271 0.21755 22.1038 15.4951 1.00 0.00 WATR +ATOM 1226 HT HOH 271 -1.2963 22.1038 15.4951 1.00 0.00 WATR +ATOM 1227 OT HOH 272 -3.0026 21.5179 17.9583 1.00 0.00 WATR +ATOM 1228 HT HOH 272 -2.2456 22.1038 17.9583 1.00 0.00 WATR +ATOM 1229 HT HOH 272 -3.7595 22.1038 17.9583 1.00 0.00 WATR +ATOM 1230 OT HOH 273 -0.5393 21.5179 20.4215 1.00 0.00 WATR +ATOM 1231 HT HOH 273 0.21755 22.1038 20.4215 1.00 0.00 WATR +ATOM 1232 HT HOH 273 -1.2963 22.1038 20.4215 1.00 0.00 WATR +ATOM 1233 OT HOH 274 -0.5393 19.0547 22.8847 1.00 0.00 WATR +ATOM 1234 HT HOH 274 0.21755 19.6406 22.8847 1.00 0.00 WATR +ATOM 1235 HT HOH 274 -1.2963 19.6406 22.8847 1.00 0.00 WATR +ATOM 1236 OT HOH 275 -3.0026 21.5179 22.8847 1.00 0.00 WATR +ATOM 1237 HT HOH 275 -2.2456 22.1038 22.8847 1.00 0.00 WATR +ATOM 1238 HT HOH 275 -3.7595 22.1038 22.8847 1.00 0.00 WATR +ATOM 1239 OT HOH 276 -0.5393 21.5179 25.3479 1.00 0.00 WATR +ATOM 1240 HT HOH 276 0.21755 22.1038 25.3479 1.00 0.00 WATR +ATOM 1241 HT HOH 276 -1.2963 22.1038 25.3479 1.00 0.00 WATR +ATOM 1242 OT HOH 277 -0.5393 19.0547 27.8111 1.00 0.00 WATR +ATOM 1243 HT HOH 277 0.21755 19.6406 27.8111 1.00 0.00 WATR +ATOM 1244 HT HOH 277 -1.2963 19.6406 27.8111 1.00 0.00 WATR +ATOM 1245 OT HOH 278 -3.0026 21.5179 27.8111 1.00 0.00 WATR +ATOM 1246 HT HOH 278 -2.2456 22.1038 27.8111 1.00 0.00 WATR +ATOM 1247 HT HOH 278 -3.7595 22.1038 27.8111 1.00 0.00 WATR +ATOM 1248 OT HOH 279 -3.0026 19.0547 30.2743 1.00 0.00 WATR +ATOM 1249 HT HOH 279 -2.2456 19.6406 30.2743 1.00 0.00 WATR +ATOM 1250 HT HOH 279 -3.7595 19.6406 30.2743 1.00 0.00 WATR +ATOM 1251 OT HOH 280 -0.5393 21.5179 30.2743 1.00 0.00 WATR +ATOM 1252 HT HOH 280 0.21755 22.1038 30.2743 1.00 0.00 WATR +ATOM 1253 HT HOH 280 -1.2963 22.1038 30.2743 1.00 0.00 WATR +ATOM 1254 OT HOH 281 -0.5393 19.0547 32.7375 1.00 0.00 WATR +ATOM 1255 HT HOH 281 0.21755 19.6406 32.7375 1.00 0.00 WATR +ATOM 1256 HT HOH 281 -1.2963 19.6406 32.7375 1.00 0.00 WATR +ATOM 1257 OT HOH 282 -3.0026 21.5179 32.7375 1.00 0.00 WATR +ATOM 1258 HT HOH 282 -2.2456 22.1038 32.7375 1.00 0.00 WATR +ATOM 1259 HT HOH 282 -3.7595 22.1038 32.7375 1.00 0.00 WATR +ATOM 1260 OT HOH 283 1.92380 -0.6509 -4.2105 1.00 0.00 WATR +ATOM 1261 HT HOH 283 2.68075 -0.0650 -4.2105 1.00 0.00 WATR +ATOM 1262 HT HOH 283 1.16685 -0.0650 -4.2105 1.00 0.00 WATR +ATOM 1263 OT HOH 284 1.92380 1.81228 3.17907 1.00 0.00 WATR +ATOM 1264 HT HOH 284 2.68075 2.39816 3.17907 1.00 0.00 WATR +ATOM 1265 HT HOH 284 1.16685 2.39816 3.17907 1.00 0.00 WATR +ATOM 1266 OT HOH 285 1.92380 -0.6509 5.64228 1.00 0.00 WATR +ATOM 1267 HT HOH 285 2.68075 -0.0650 5.64228 1.00 0.00 WATR +ATOM 1268 HT HOH 285 1.16685 -0.0650 5.64228 1.00 0.00 WATR +ATOM 1269 OT HOH 286 4.38701 1.81228 5.64228 1.00 0.00 WATR +ATOM 1270 HT HOH 286 5.14396 2.39816 5.64228 1.00 0.00 WATR +ATOM 1271 HT HOH 286 3.63006 2.39816 5.64228 1.00 0.00 WATR +ATOM 1272 OT HOH 287 4.38701 -0.6509 8.10548 1.00 0.00 WATR +ATOM 1273 HT HOH 287 5.14396 -0.0650 8.10548 1.00 0.00 WATR +ATOM 1274 HT HOH 287 3.63006 -0.0650 8.10548 1.00 0.00 WATR +ATOM 1275 OT HOH 288 1.92380 1.81228 8.10548 1.00 0.00 WATR +ATOM 1276 HT HOH 288 2.68075 2.39816 8.10548 1.00 0.00 WATR +ATOM 1277 HT HOH 288 1.16685 2.39816 8.10548 1.00 0.00 WATR +ATOM 1278 OT HOH 289 1.92380 -0.6509 10.5686 1.00 0.00 WATR +ATOM 1279 HT HOH 289 2.68075 -0.0650 10.5686 1.00 0.00 WATR +ATOM 1280 HT HOH 289 1.16685 -0.0650 10.5686 1.00 0.00 WATR +ATOM 1281 OT HOH 290 4.38701 1.81228 10.5686 1.00 0.00 WATR +ATOM 1282 HT HOH 290 5.14396 2.39816 10.5686 1.00 0.00 WATR +ATOM 1283 HT HOH 290 3.63006 2.39816 10.5686 1.00 0.00 WATR +ATOM 1284 OT HOH 291 4.38701 -0.6509 13.0318 1.00 0.00 WATR +ATOM 1285 HT HOH 291 5.14396 -0.0650 13.0318 1.00 0.00 WATR +ATOM 1286 HT HOH 291 3.63006 -0.0650 13.0318 1.00 0.00 WATR +ATOM 1287 OT HOH 292 1.92380 1.81228 13.0318 1.00 0.00 WATR +ATOM 1288 HT HOH 292 2.68075 2.39816 13.0318 1.00 0.00 WATR +ATOM 1289 HT HOH 292 1.16685 2.39816 13.0318 1.00 0.00 WATR +ATOM 1290 OT HOH 293 1.92380 -0.6509 15.4951 1.00 0.00 WATR +ATOM 1291 HT HOH 293 2.68075 -0.0650 15.4951 1.00 0.00 WATR +ATOM 1292 HT HOH 293 1.16685 -0.0650 15.4951 1.00 0.00 WATR +ATOM 1293 OT HOH 294 4.38701 1.81228 15.4951 1.00 0.00 WATR +ATOM 1294 HT HOH 294 5.14396 2.39816 15.4951 1.00 0.00 WATR +ATOM 1295 HT HOH 294 3.63006 2.39816 15.4951 1.00 0.00 WATR +ATOM 1296 OT HOH 295 4.38701 -0.6509 17.9583 1.00 0.00 WATR +ATOM 1297 HT HOH 295 5.14396 -0.0650 17.9583 1.00 0.00 WATR +ATOM 1298 HT HOH 295 3.63006 -0.0650 17.9583 1.00 0.00 WATR +ATOM 1299 OT HOH 296 1.92380 -0.6509 20.4215 1.00 0.00 WATR +ATOM 1300 HT HOH 296 2.68075 -0.0650 20.4215 1.00 0.00 WATR +ATOM 1301 HT HOH 296 1.16685 -0.0650 20.4215 1.00 0.00 WATR +ATOM 1302 OT HOH 297 4.38701 1.81228 20.4215 1.00 0.00 WATR +ATOM 1303 HT HOH 297 5.14396 2.39816 20.4215 1.00 0.00 WATR +ATOM 1304 HT HOH 297 3.63006 2.39816 20.4215 1.00 0.00 WATR +ATOM 1305 OT HOH 298 4.38701 -0.6509 22.8847 1.00 0.00 WATR +ATOM 1306 HT HOH 298 5.14396 -0.0650 22.8847 1.00 0.00 WATR +ATOM 1307 HT HOH 298 3.63006 -0.0650 22.8847 1.00 0.00 WATR +ATOM 1308 OT HOH 299 1.92380 1.81228 22.8847 1.00 0.00 WATR +ATOM 1309 HT HOH 299 2.68075 2.39816 22.8847 1.00 0.00 WATR +ATOM 1310 HT HOH 299 1.16685 2.39816 22.8847 1.00 0.00 WATR +ATOM 1311 OT HOH 300 1.92380 -0.6509 25.3479 1.00 0.00 WATR +ATOM 1312 HT HOH 300 2.68075 -0.0650 25.3479 1.00 0.00 WATR +ATOM 1313 HT HOH 300 1.16685 -0.0650 25.3479 1.00 0.00 WATR +ATOM 1314 OT HOH 301 4.38701 1.81228 25.3479 1.00 0.00 WATR +ATOM 1315 HT HOH 301 5.14396 2.39816 25.3479 1.00 0.00 WATR +ATOM 1316 HT HOH 301 3.63006 2.39816 25.3479 1.00 0.00 WATR +ATOM 1317 OT HOH 302 4.38701 -0.6509 27.8111 1.00 0.00 WATR +ATOM 1318 HT HOH 302 5.14396 -0.0650 27.8111 1.00 0.00 WATR +ATOM 1319 HT HOH 302 3.63006 -0.0650 27.8111 1.00 0.00 WATR +ATOM 1320 OT HOH 303 1.92380 1.81228 27.8111 1.00 0.00 WATR +ATOM 1321 HT HOH 303 2.68075 2.39816 27.8111 1.00 0.00 WATR +ATOM 1322 HT HOH 303 1.16685 2.39816 27.8111 1.00 0.00 WATR +ATOM 1323 OT HOH 304 1.92380 -0.6509 30.2743 1.00 0.00 WATR +ATOM 1324 HT HOH 304 2.68075 -0.0650 30.2743 1.00 0.00 WATR +ATOM 1325 HT HOH 304 1.16685 -0.0650 30.2743 1.00 0.00 WATR +ATOM 1326 OT HOH 305 4.38701 1.81228 30.2743 1.00 0.00 WATR +ATOM 1327 HT HOH 305 5.14396 2.39816 30.2743 1.00 0.00 WATR +ATOM 1328 HT HOH 305 3.63006 2.39816 30.2743 1.00 0.00 WATR +ATOM 1329 OT HOH 306 4.38701 -0.6509 32.7375 1.00 0.00 WATR +ATOM 1330 HT HOH 306 5.14396 -0.0650 32.7375 1.00 0.00 WATR +ATOM 1331 HT HOH 306 3.63006 -0.0650 32.7375 1.00 0.00 WATR +ATOM 1332 OT HOH 307 1.92380 1.81228 32.7375 1.00 0.00 WATR +ATOM 1333 HT HOH 307 2.68075 2.39816 32.7375 1.00 0.00 WATR +ATOM 1334 HT HOH 307 1.16685 2.39816 32.7375 1.00 0.00 WATR +ATOM 1335 OT HOH 308 1.92380 4.27548 -4.2105 1.00 0.00 WATR +ATOM 1336 HT HOH 308 2.68075 4.86136 -4.2105 1.00 0.00 WATR +ATOM 1337 HT HOH 308 1.16685 4.86136 -4.2105 1.00 0.00 WATR +ATOM 1338 OT HOH 309 4.38701 6.73869 -4.2105 1.00 0.00 WATR +ATOM 1339 HT HOH 309 5.14396 7.32457 -4.2105 1.00 0.00 WATR +ATOM 1340 HT HOH 309 3.63006 7.32457 -4.2105 1.00 0.00 WATR +ATOM 1341 OT HOH 310 4.38701 4.27548 8.10548 1.00 0.00 WATR +ATOM 1342 HT HOH 310 5.14396 4.86136 8.10548 1.00 0.00 WATR +ATOM 1343 HT HOH 310 3.63006 4.86136 8.10548 1.00 0.00 WATR +ATOM 1344 OT HOH 311 1.92380 6.73869 8.10548 1.00 0.00 WATR +ATOM 1345 HT HOH 311 2.68075 7.32457 8.10548 1.00 0.00 WATR +ATOM 1346 HT HOH 311 1.16685 7.32457 8.10548 1.00 0.00 WATR +ATOM 1347 SOD ION 312 1.92380 4.27548 10.5686 1.00 0.00 SALT +ATOM 1348 OT HOH 313 4.38701 6.73869 10.5686 1.00 0.00 WATR +ATOM 1349 HT HOH 313 5.14396 7.32457 10.5686 1.00 0.00 WATR +ATOM 1350 HT HOH 313 3.63006 7.32457 10.5686 1.00 0.00 WATR +ATOM 1351 OT HOH 314 4.38701 4.27548 13.0318 1.00 0.00 WATR +ATOM 1352 HT HOH 314 5.14396 4.86136 13.0318 1.00 0.00 WATR +ATOM 1353 HT HOH 314 3.63006 4.86136 13.0318 1.00 0.00 WATR +ATOM 1354 OT HOH 315 1.92380 6.73869 13.0318 1.00 0.00 WATR +ATOM 1355 HT HOH 315 2.68075 7.32457 13.0318 1.00 0.00 WATR +ATOM 1356 HT HOH 315 1.16685 7.32457 13.0318 1.00 0.00 WATR +ATOM 1357 OT HOH 316 1.92380 4.27548 15.4951 1.00 0.00 WATR +ATOM 1358 HT HOH 316 2.68075 4.86136 15.4951 1.00 0.00 WATR +ATOM 1359 HT HOH 316 1.16685 4.86136 15.4951 1.00 0.00 WATR +ATOM 1360 OT HOH 317 4.38701 6.73869 15.4951 1.00 0.00 WATR +ATOM 1361 HT HOH 317 5.14396 7.32457 15.4951 1.00 0.00 WATR +ATOM 1362 HT HOH 317 3.63006 7.32457 15.4951 1.00 0.00 WATR +ATOM 1363 OT HOH 318 4.38701 4.27548 17.9583 1.00 0.00 WATR +ATOM 1364 HT HOH 318 5.14396 4.86136 17.9583 1.00 0.00 WATR +ATOM 1365 HT HOH 318 3.63006 4.86136 17.9583 1.00 0.00 WATR +ATOM 1366 OT HOH 319 4.38701 6.73869 20.4215 1.00 0.00 WATR +ATOM 1367 HT HOH 319 5.14396 7.32457 20.4215 1.00 0.00 WATR +ATOM 1368 HT HOH 319 3.63006 7.32457 20.4215 1.00 0.00 WATR +ATOM 1369 OT HOH 320 4.38701 4.27548 22.8847 1.00 0.00 WATR +ATOM 1370 HT HOH 320 5.14396 4.86136 22.8847 1.00 0.00 WATR +ATOM 1371 HT HOH 320 3.63006 4.86136 22.8847 1.00 0.00 WATR +ATOM 1372 OT HOH 321 1.92380 4.27548 25.3479 1.00 0.00 WATR +ATOM 1373 HT HOH 321 2.68075 4.86136 25.3479 1.00 0.00 WATR +ATOM 1374 HT HOH 321 1.16685 4.86136 25.3479 1.00 0.00 WATR +ATOM 1375 OT HOH 322 4.38701 6.73869 25.3479 1.00 0.00 WATR +ATOM 1376 HT HOH 322 5.14396 7.32457 25.3479 1.00 0.00 WATR +ATOM 1377 HT HOH 322 3.63006 7.32457 25.3479 1.00 0.00 WATR +ATOM 1378 OT HOH 323 4.38701 4.27548 27.8111 1.00 0.00 WATR +ATOM 1379 HT HOH 323 5.14396 4.86136 27.8111 1.00 0.00 WATR +ATOM 1380 HT HOH 323 3.63006 4.86136 27.8111 1.00 0.00 WATR +ATOM 1381 OT HOH 324 1.92380 6.73869 27.8111 1.00 0.00 WATR +ATOM 1382 HT HOH 324 2.68075 7.32457 27.8111 1.00 0.00 WATR +ATOM 1383 HT HOH 324 1.16685 7.32457 27.8111 1.00 0.00 WATR +ATOM 1384 OT HOH 325 1.92380 4.27548 30.2743 1.00 0.00 WATR +ATOM 1385 HT HOH 325 2.68075 4.86136 30.2743 1.00 0.00 WATR +ATOM 1386 HT HOH 325 1.16685 4.86136 30.2743 1.00 0.00 WATR +ATOM 1387 OT HOH 326 4.38701 6.73869 30.2743 1.00 0.00 WATR +ATOM 1388 HT HOH 326 5.14396 7.32457 30.2743 1.00 0.00 WATR +ATOM 1389 HT HOH 326 3.63006 7.32457 30.2743 1.00 0.00 WATR +ATOM 1390 OT HOH 327 4.38701 4.27548 32.7375 1.00 0.00 WATR +ATOM 1391 HT HOH 327 5.14396 4.86136 32.7375 1.00 0.00 WATR +ATOM 1392 HT HOH 327 3.63006 4.86136 32.7375 1.00 0.00 WATR +ATOM 1393 OT HOH 328 1.92380 6.73869 32.7375 1.00 0.00 WATR +ATOM 1394 HT HOH 328 2.68075 7.32457 32.7375 1.00 0.00 WATR +ATOM 1395 HT HOH 328 1.16685 7.32457 32.7375 1.00 0.00 WATR +ATOM 1396 OT HOH 329 1.92380 9.20189 -4.2105 1.00 0.00 WATR +ATOM 1397 HT HOH 329 2.68075 9.78777 -4.2105 1.00 0.00 WATR +ATOM 1398 HT HOH 329 1.16685 9.78777 -4.2105 1.00 0.00 WATR +ATOM 1399 OT HOH 330 4.38701 11.6651 -4.2105 1.00 0.00 WATR +ATOM 1400 HT HOH 330 5.14396 12.2509 -4.2105 1.00 0.00 WATR +ATOM 1401 HT HOH 330 3.63006 12.2509 -4.2105 1.00 0.00 WATR +ATOM 1402 OT HOH 331 4.38701 9.20189 13.0318 1.00 0.00 WATR +ATOM 1403 HT HOH 331 5.14396 9.78777 13.0318 1.00 0.00 WATR +ATOM 1404 HT HOH 331 3.63006 9.78777 13.0318 1.00 0.00 WATR +ATOM 1405 OT HOH 332 4.38701 11.6651 15.4951 1.00 0.00 WATR +ATOM 1406 HT HOH 332 5.14396 12.2509 15.4951 1.00 0.00 WATR +ATOM 1407 HT HOH 332 3.63006 12.2509 15.4951 1.00 0.00 WATR +ATOM 1408 OT HOH 333 4.38701 9.20189 17.9583 1.00 0.00 WATR +ATOM 1409 HT HOH 333 5.14396 9.78777 17.9583 1.00 0.00 WATR +ATOM 1410 HT HOH 333 3.63006 9.78777 17.9583 1.00 0.00 WATR +ATOM 1411 OT HOH 334 1.92380 11.6651 17.9583 1.00 0.00 WATR +ATOM 1412 HT HOH 334 2.68075 12.2509 17.9583 1.00 0.00 WATR +ATOM 1413 HT HOH 334 1.16685 12.2509 17.9583 1.00 0.00 WATR +ATOM 1414 OT HOH 335 4.38701 11.6651 20.4215 1.00 0.00 WATR +ATOM 1415 HT HOH 335 5.14396 12.2509 20.4215 1.00 0.00 WATR +ATOM 1416 HT HOH 335 3.63006 12.2509 20.4215 1.00 0.00 WATR +ATOM 1417 OT HOH 336 4.38701 9.20189 22.8847 1.00 0.00 WATR +ATOM 1418 HT HOH 336 5.14396 9.78777 22.8847 1.00 0.00 WATR +ATOM 1419 HT HOH 336 3.63006 9.78777 22.8847 1.00 0.00 WATR +ATOM 1420 OT HOH 337 1.92380 11.6651 22.8847 1.00 0.00 WATR +ATOM 1421 HT HOH 337 2.68075 12.2509 22.8847 1.00 0.00 WATR +ATOM 1422 HT HOH 337 1.16685 12.2509 22.8847 1.00 0.00 WATR +ATOM 1423 OT HOH 338 4.38701 11.6651 25.3479 1.00 0.00 WATR +ATOM 1424 HT HOH 338 5.14396 12.2509 25.3479 1.00 0.00 WATR +ATOM 1425 HT HOH 338 3.63006 12.2509 25.3479 1.00 0.00 WATR +ATOM 1426 OT HOH 339 4.38701 9.20189 27.8111 1.00 0.00 WATR +ATOM 1427 HT HOH 339 5.14396 9.78777 27.8111 1.00 0.00 WATR +ATOM 1428 HT HOH 339 3.63006 9.78777 27.8111 1.00 0.00 WATR +ATOM 1429 OT HOH 340 1.92380 9.20189 30.2743 1.00 0.00 WATR +ATOM 1430 HT HOH 340 2.68075 9.78777 30.2743 1.00 0.00 WATR +ATOM 1431 HT HOH 340 1.16685 9.78777 30.2743 1.00 0.00 WATR +ATOM 1432 OT HOH 341 4.38701 11.6651 30.2743 1.00 0.00 WATR +ATOM 1433 HT HOH 341 5.14396 12.2509 30.2743 1.00 0.00 WATR +ATOM 1434 HT HOH 341 3.63006 12.2509 30.2743 1.00 0.00 WATR +ATOM 1435 OT HOH 342 4.38701 9.20189 32.7375 1.00 0.00 WATR +ATOM 1436 HT HOH 342 5.14396 9.78777 32.7375 1.00 0.00 WATR +ATOM 1437 HT HOH 342 3.63006 9.78777 32.7375 1.00 0.00 WATR +ATOM 1438 SOD ION 343 1.92380 11.6651 32.7375 1.00 0.00 SALT +ATOM 1439 OT HOH 344 4.38701 16.5915 -4.2105 1.00 0.00 WATR +ATOM 1440 HT HOH 344 5.14396 17.1773 -4.2105 1.00 0.00 WATR +ATOM 1441 HT HOH 344 3.63006 17.1773 -4.2105 1.00 0.00 WATR +ATOM 1442 OT HOH 345 4.38701 14.1283 -1.7473 1.00 0.00 WATR +ATOM 1443 HT HOH 345 5.14396 14.7141 -1.7473 1.00 0.00 WATR +ATOM 1444 HT HOH 345 3.63006 14.7141 -1.7473 1.00 0.00 WATR +ATOM 1445 OT HOH 346 4.38701 16.5915 0.71587 1.00 0.00 WATR +ATOM 1446 HT HOH 346 5.14396 17.1773 0.71587 1.00 0.00 WATR +ATOM 1447 HT HOH 346 3.63006 17.1773 0.71587 1.00 0.00 WATR +ATOM 1448 SOD ION 347 1.92380 16.5915 3.17907 1.00 0.00 SALT +ATOM 1449 OT HOH 348 4.38701 16.5915 15.4951 1.00 0.00 WATR +ATOM 1450 HT HOH 348 5.14396 17.1773 15.4951 1.00 0.00 WATR +ATOM 1451 HT HOH 348 3.63006 17.1773 15.4951 1.00 0.00 WATR +ATOM 1452 OT HOH 349 4.38701 14.1283 17.9583 1.00 0.00 WATR +ATOM 1453 HT HOH 349 5.14396 14.7141 17.9583 1.00 0.00 WATR +ATOM 1454 HT HOH 349 3.63006 14.7141 17.9583 1.00 0.00 WATR +ATOM 1455 OT HOH 350 1.92380 16.5915 17.9583 1.00 0.00 WATR +ATOM 1456 HT HOH 350 2.68075 17.1773 17.9583 1.00 0.00 WATR +ATOM 1457 HT HOH 350 1.16685 17.1773 17.9583 1.00 0.00 WATR +ATOM 1458 OT HOH 351 1.92380 14.1283 20.4215 1.00 0.00 WATR +ATOM 1459 HT HOH 351 2.68075 14.7141 20.4215 1.00 0.00 WATR +ATOM 1460 HT HOH 351 1.16685 14.7141 20.4215 1.00 0.00 WATR +ATOM 1461 OT HOH 352 4.38701 16.5915 20.4215 1.00 0.00 WATR +ATOM 1462 HT HOH 352 5.14396 17.1773 20.4215 1.00 0.00 WATR +ATOM 1463 HT HOH 352 3.63006 17.1773 20.4215 1.00 0.00 WATR +ATOM 1464 OT HOH 353 4.38701 14.1283 22.8847 1.00 0.00 WATR +ATOM 1465 HT HOH 353 5.14396 14.7141 22.8847 1.00 0.00 WATR +ATOM 1466 HT HOH 353 3.63006 14.7141 22.8847 1.00 0.00 WATR +ATOM 1467 OT HOH 354 1.92380 16.5915 22.8847 1.00 0.00 WATR +ATOM 1468 HT HOH 354 2.68075 17.1773 22.8847 1.00 0.00 WATR +ATOM 1469 HT HOH 354 1.16685 17.1773 22.8847 1.00 0.00 WATR +ATOM 1470 OT HOH 355 4.38701 16.5915 25.3479 1.00 0.00 WATR +ATOM 1471 HT HOH 355 5.14396 17.1773 25.3479 1.00 0.00 WATR +ATOM 1472 HT HOH 355 3.63006 17.1773 25.3479 1.00 0.00 WATR +ATOM 1473 OT HOH 356 4.38701 14.1283 27.8111 1.00 0.00 WATR +ATOM 1474 HT HOH 356 5.14396 14.7141 27.8111 1.00 0.00 WATR +ATOM 1475 HT HOH 356 3.63006 14.7141 27.8111 1.00 0.00 WATR +ATOM 1476 OT HOH 357 1.92380 16.5915 27.8111 1.00 0.00 WATR +ATOM 1477 HT HOH 357 2.68075 17.1773 27.8111 1.00 0.00 WATR +ATOM 1478 HT HOH 357 1.16685 17.1773 27.8111 1.00 0.00 WATR +ATOM 1479 OT HOH 358 1.92380 14.1283 30.2743 1.00 0.00 WATR +ATOM 1480 HT HOH 358 2.68075 14.7141 30.2743 1.00 0.00 WATR +ATOM 1481 HT HOH 358 1.16685 14.7141 30.2743 1.00 0.00 WATR +ATOM 1482 OT HOH 359 4.38701 16.5915 30.2743 1.00 0.00 WATR +ATOM 1483 HT HOH 359 5.14396 17.1773 30.2743 1.00 0.00 WATR +ATOM 1484 HT HOH 359 3.63006 17.1773 30.2743 1.00 0.00 WATR +ATOM 1485 OT HOH 360 4.38701 14.1283 32.7375 1.00 0.00 WATR +ATOM 1486 HT HOH 360 5.14396 14.7141 32.7375 1.00 0.00 WATR +ATOM 1487 HT HOH 360 3.63006 14.7141 32.7375 1.00 0.00 WATR +ATOM 1488 OT HOH 361 1.92380 16.5915 32.7375 1.00 0.00 WATR +ATOM 1489 HT HOH 361 2.68075 17.1773 32.7375 1.00 0.00 WATR +ATOM 1490 HT HOH 361 1.16685 17.1773 32.7375 1.00 0.00 WATR +ATOM 1491 OT HOH 362 4.38701 21.5179 -4.2105 1.00 0.00 WATR +ATOM 1492 HT HOH 362 5.14396 22.1038 -4.2105 1.00 0.00 WATR +ATOM 1493 HT HOH 362 3.63006 22.1038 -4.2105 1.00 0.00 WATR +ATOM 1494 OT HOH 363 4.38701 19.0547 -1.7473 1.00 0.00 WATR +ATOM 1495 HT HOH 363 5.14396 19.6406 -1.7473 1.00 0.00 WATR +ATOM 1496 HT HOH 363 3.63006 19.6406 -1.7473 1.00 0.00 WATR +ATOM 1497 OT HOH 364 1.92380 21.5179 -1.7473 1.00 0.00 WATR +ATOM 1498 HT HOH 364 2.68075 22.1038 -1.7473 1.00 0.00 WATR +ATOM 1499 HT HOH 364 1.16685 22.1038 -1.7473 1.00 0.00 WATR +ATOM 1500 OT HOH 365 1.92380 19.0547 0.71587 1.00 0.00 WATR +ATOM 1501 HT HOH 365 2.68075 19.6406 0.71587 1.00 0.00 WATR +ATOM 1502 HT HOH 365 1.16685 19.6406 0.71587 1.00 0.00 WATR +ATOM 1503 OT HOH 366 4.38701 21.5179 0.71587 1.00 0.00 WATR +ATOM 1504 HT HOH 366 5.14396 22.1038 0.71587 1.00 0.00 WATR +ATOM 1505 HT HOH 366 3.63006 22.1038 0.71587 1.00 0.00 WATR +ATOM 1506 OT HOH 367 4.38701 19.0547 3.17907 1.00 0.00 WATR +ATOM 1507 HT HOH 367 5.14396 19.6406 3.17907 1.00 0.00 WATR +ATOM 1508 HT HOH 367 3.63006 19.6406 3.17907 1.00 0.00 WATR +ATOM 1509 OT HOH 368 1.92380 21.5179 3.17907 1.00 0.00 WATR +ATOM 1510 HT HOH 368 2.68075 22.1038 3.17907 1.00 0.00 WATR +ATOM 1511 HT HOH 368 1.16685 22.1038 3.17907 1.00 0.00 WATR +ATOM 1512 OT HOH 369 4.38701 21.5179 5.64228 1.00 0.00 WATR +ATOM 1513 HT HOH 369 5.14396 22.1038 5.64228 1.00 0.00 WATR +ATOM 1514 HT HOH 369 3.63006 22.1038 5.64228 1.00 0.00 WATR +ATOM 1515 OT HOH 370 4.38701 21.5179 10.5686 1.00 0.00 WATR +ATOM 1516 HT HOH 370 5.14396 22.1038 10.5686 1.00 0.00 WATR +ATOM 1517 HT HOH 370 3.63006 22.1038 10.5686 1.00 0.00 WATR +ATOM 1518 OT HOH 371 4.38701 19.0547 13.0318 1.00 0.00 WATR +ATOM 1519 HT HOH 371 5.14396 19.6406 13.0318 1.00 0.00 WATR +ATOM 1520 HT HOH 371 3.63006 19.6406 13.0318 1.00 0.00 WATR +ATOM 1521 OT HOH 372 1.92380 19.0547 15.4951 1.00 0.00 WATR +ATOM 1522 HT HOH 372 2.68075 19.6406 15.4951 1.00 0.00 WATR +ATOM 1523 HT HOH 372 1.16685 19.6406 15.4951 1.00 0.00 WATR +ATOM 1524 OT HOH 373 4.38701 21.5179 15.4951 1.00 0.00 WATR +ATOM 1525 HT HOH 373 5.14396 22.1038 15.4951 1.00 0.00 WATR +ATOM 1526 HT HOH 373 3.63006 22.1038 15.4951 1.00 0.00 WATR +ATOM 1527 OT HOH 374 4.38701 19.0547 17.9583 1.00 0.00 WATR +ATOM 1528 HT HOH 374 5.14396 19.6406 17.9583 1.00 0.00 WATR +ATOM 1529 HT HOH 374 3.63006 19.6406 17.9583 1.00 0.00 WATR +ATOM 1530 OT HOH 375 1.92380 21.5179 17.9583 1.00 0.00 WATR +ATOM 1531 HT HOH 375 2.68075 22.1038 17.9583 1.00 0.00 WATR +ATOM 1532 HT HOH 375 1.16685 22.1038 17.9583 1.00 0.00 WATR +ATOM 1533 OT HOH 376 1.92380 19.0547 20.4215 1.00 0.00 WATR +ATOM 1534 HT HOH 376 2.68075 19.6406 20.4215 1.00 0.00 WATR +ATOM 1535 HT HOH 376 1.16685 19.6406 20.4215 1.00 0.00 WATR +ATOM 1536 OT HOH 377 4.38701 21.5179 20.4215 1.00 0.00 WATR +ATOM 1537 HT HOH 377 5.14396 22.1038 20.4215 1.00 0.00 WATR +ATOM 1538 HT HOH 377 3.63006 22.1038 20.4215 1.00 0.00 WATR +ATOM 1539 OT HOH 378 4.38701 19.0547 22.8847 1.00 0.00 WATR +ATOM 1540 HT HOH 378 5.14396 19.6406 22.8847 1.00 0.00 WATR +ATOM 1541 HT HOH 378 3.63006 19.6406 22.8847 1.00 0.00 WATR +ATOM 1542 OT HOH 379 1.92380 21.5179 22.8847 1.00 0.00 WATR +ATOM 1543 HT HOH 379 2.68075 22.1038 22.8847 1.00 0.00 WATR +ATOM 1544 HT HOH 379 1.16685 22.1038 22.8847 1.00 0.00 WATR +ATOM 1545 OT HOH 380 1.92380 19.0547 25.3479 1.00 0.00 WATR +ATOM 1546 HT HOH 380 2.68075 19.6406 25.3479 1.00 0.00 WATR +ATOM 1547 HT HOH 380 1.16685 19.6406 25.3479 1.00 0.00 WATR +ATOM 1548 OT HOH 381 4.38701 21.5179 25.3479 1.00 0.00 WATR +ATOM 1549 HT HOH 381 5.14396 22.1038 25.3479 1.00 0.00 WATR +ATOM 1550 HT HOH 381 3.63006 22.1038 25.3479 1.00 0.00 WATR +ATOM 1551 OT HOH 382 4.38701 19.0547 27.8111 1.00 0.00 WATR +ATOM 1552 HT HOH 382 5.14396 19.6406 27.8111 1.00 0.00 WATR +ATOM 1553 HT HOH 382 3.63006 19.6406 27.8111 1.00 0.00 WATR +ATOM 1554 OT HOH 383 1.92380 21.5179 27.8111 1.00 0.00 WATR +ATOM 1555 HT HOH 383 2.68075 22.1038 27.8111 1.00 0.00 WATR +ATOM 1556 HT HOH 383 1.16685 22.1038 27.8111 1.00 0.00 WATR +ATOM 1557 OT HOH 384 1.92380 19.0547 30.2743 1.00 0.00 WATR +ATOM 1558 HT HOH 384 2.68075 19.6406 30.2743 1.00 0.00 WATR +ATOM 1559 HT HOH 384 1.16685 19.6406 30.2743 1.00 0.00 WATR +ATOM 1560 OT HOH 385 4.38701 21.5179 30.2743 1.00 0.00 WATR +ATOM 1561 HT HOH 385 5.14396 22.1038 30.2743 1.00 0.00 WATR +ATOM 1562 HT HOH 385 3.63006 22.1038 30.2743 1.00 0.00 WATR +ATOM 1563 OT HOH 386 4.38701 19.0547 32.7375 1.00 0.00 WATR +ATOM 1564 HT HOH 386 5.14396 19.6406 32.7375 1.00 0.00 WATR +ATOM 1565 HT HOH 386 3.63006 19.6406 32.7375 1.00 0.00 WATR +ATOM 1566 OT HOH 387 1.92380 21.5179 32.7375 1.00 0.00 WATR +ATOM 1567 HT HOH 387 2.68075 22.1038 32.7375 1.00 0.00 WATR +ATOM 1568 HT HOH 387 1.16685 22.1038 32.7375 1.00 0.00 WATR +ATOM 1569 OT HOH 388 6.85021 -0.6509 -4.2105 1.00 0.00 WATR +ATOM 1570 HT HOH 388 7.60716 -0.0650 -4.2105 1.00 0.00 WATR +ATOM 1571 HT HOH 388 6.09326 -0.0650 -4.2105 1.00 0.00 WATR +ATOM 1572 OT HOH 389 9.31342 1.81228 -4.2105 1.00 0.00 WATR +ATOM 1573 HT HOH 389 10.0703 2.39816 -4.2105 1.00 0.00 WATR +ATOM 1574 HT HOH 389 8.55647 2.39816 -4.2105 1.00 0.00 WATR +ATOM 1575 OT HOH 390 9.31342 -0.6509 -1.7473 1.00 0.00 WATR +ATOM 1576 HT HOH 390 10.0703 -0.0650 -1.7473 1.00 0.00 WATR +ATOM 1577 HT HOH 390 8.55647 -0.0650 -1.7473 1.00 0.00 WATR +ATOM 1578 OT HOH 391 9.31342 1.81228 0.71587 1.00 0.00 WATR +ATOM 1579 HT HOH 391 10.0703 2.39816 0.71587 1.00 0.00 WATR +ATOM 1580 HT HOH 391 8.55647 2.39816 0.71587 1.00 0.00 WATR +ATOM 1581 OT HOH 392 9.31342 -0.6509 3.17907 1.00 0.00 WATR +ATOM 1582 HT HOH 392 10.0703 -0.0650 3.17907 1.00 0.00 WATR +ATOM 1583 HT HOH 392 8.55647 -0.0650 3.17907 1.00 0.00 WATR +ATOM 1584 OT HOH 393 6.85021 -0.6509 5.64228 1.00 0.00 WATR +ATOM 1585 HT HOH 393 7.60716 -0.0650 5.64228 1.00 0.00 WATR +ATOM 1586 HT HOH 393 6.09326 -0.0650 5.64228 1.00 0.00 WATR ATOM 1587 OT HOH 394 9.31342 1.81228 5.64228 1.00 0.00 WATR ATOM 1588 HT HOH 394 10.0703 2.39816 5.64228 1.00 0.00 WATR ATOM 1589 HT HOH 394 8.55647 2.39816 5.64228 1.00 0.00 WATR @@ -1651,79 +1651,79 @@ ATOM 1646 HT HOH 413 6.09326 -0.0650 30.2743 1.00 0.00 WATR ATOM 1647 OT HOH 414 9.31342 1.81228 30.2743 1.00 0.00 WATR ATOM 1648 HT HOH 414 10.0703 2.39816 30.2743 1.00 0.00 WATR ATOM 1649 HT HOH 414 8.55647 2.39816 30.2743 1.00 0.00 WATR -ATOM 1650 SOD ION 415 9.31342 -0.6509 32.7375 1.00 0.00 SALT -ATOM 1651 OT HOH 416 6.85021 1.81228 32.7375 1.00 0.00 WATR -ATOM 1652 HT HOH 416 7.60716 2.39816 32.7375 1.00 0.00 WATR -ATOM 1653 HT HOH 416 6.09326 2.39816 32.7375 1.00 0.00 WATR -ATOM 1654 OT HOH 417 9.31342 6.73869 -4.2105 1.00 0.00 WATR -ATOM 1655 HT HOH 417 10.0703 7.32457 -4.2105 1.00 0.00 WATR -ATOM 1656 HT HOH 417 8.55647 7.32457 -4.2105 1.00 0.00 WATR -ATOM 1657 OT HOH 418 9.31342 6.73869 5.64228 1.00 0.00 WATR -ATOM 1658 HT HOH 418 10.0703 7.32457 5.64228 1.00 0.00 WATR -ATOM 1659 HT HOH 418 8.55647 7.32457 5.64228 1.00 0.00 WATR -ATOM 1660 OT HOH 419 9.31342 4.27548 8.10548 1.00 0.00 WATR -ATOM 1661 HT HOH 419 10.0703 4.86136 8.10548 1.00 0.00 WATR -ATOM 1662 HT HOH 419 8.55647 4.86136 8.10548 1.00 0.00 WATR -ATOM 1663 OT HOH 420 6.85021 6.73869 8.10548 1.00 0.00 WATR -ATOM 1664 HT HOH 420 7.60716 7.32457 8.10548 1.00 0.00 WATR -ATOM 1665 HT HOH 420 6.09326 7.32457 8.10548 1.00 0.00 WATR -ATOM 1666 OT HOH 421 6.85021 4.27548 10.5686 1.00 0.00 WATR -ATOM 1667 HT HOH 421 7.60716 4.86136 10.5686 1.00 0.00 WATR -ATOM 1668 HT HOH 421 6.09326 4.86136 10.5686 1.00 0.00 WATR -ATOM 1669 OT HOH 422 9.31342 6.73869 10.5686 1.00 0.00 WATR -ATOM 1670 HT HOH 422 10.0703 7.32457 10.5686 1.00 0.00 WATR -ATOM 1671 HT HOH 422 8.55647 7.32457 10.5686 1.00 0.00 WATR -ATOM 1672 OT HOH 423 9.31342 4.27548 13.0318 1.00 0.00 WATR -ATOM 1673 HT HOH 423 10.0703 4.86136 13.0318 1.00 0.00 WATR -ATOM 1674 HT HOH 423 8.55647 4.86136 13.0318 1.00 0.00 WATR -ATOM 1675 OT HOH 424 6.85021 6.73869 13.0318 1.00 0.00 WATR -ATOM 1676 HT HOH 424 7.60716 7.32457 13.0318 1.00 0.00 WATR -ATOM 1677 HT HOH 424 6.09326 7.32457 13.0318 1.00 0.00 WATR -ATOM 1678 OT HOH 425 6.85021 4.27548 15.4951 1.00 0.00 WATR -ATOM 1679 HT HOH 425 7.60716 4.86136 15.4951 1.00 0.00 WATR -ATOM 1680 HT HOH 425 6.09326 4.86136 15.4951 1.00 0.00 WATR -ATOM 1681 OT HOH 426 9.31342 6.73869 15.4951 1.00 0.00 WATR -ATOM 1682 HT HOH 426 10.0703 7.32457 15.4951 1.00 0.00 WATR -ATOM 1683 HT HOH 426 8.55647 7.32457 15.4951 1.00 0.00 WATR -ATOM 1684 OT HOH 427 9.31342 4.27548 17.9583 1.00 0.00 WATR -ATOM 1685 HT HOH 427 10.0703 4.86136 17.9583 1.00 0.00 WATR -ATOM 1686 HT HOH 427 8.55647 4.86136 17.9583 1.00 0.00 WATR -ATOM 1687 OT HOH 428 6.85021 6.73869 17.9583 1.00 0.00 WATR -ATOM 1688 HT HOH 428 7.60716 7.32457 17.9583 1.00 0.00 WATR -ATOM 1689 HT HOH 428 6.09326 7.32457 17.9583 1.00 0.00 WATR -ATOM 1690 OT HOH 429 6.85021 4.27548 20.4215 1.00 0.00 WATR -ATOM 1691 HT HOH 429 7.60716 4.86136 20.4215 1.00 0.00 WATR -ATOM 1692 HT HOH 429 6.09326 4.86136 20.4215 1.00 0.00 WATR -ATOM 1693 OT HOH 430 9.31342 6.73869 20.4215 1.00 0.00 WATR -ATOM 1694 HT HOH 430 10.0703 7.32457 20.4215 1.00 0.00 WATR -ATOM 1695 HT HOH 430 8.55647 7.32457 20.4215 1.00 0.00 WATR -ATOM 1696 OT HOH 431 9.31342 4.27548 22.8847 1.00 0.00 WATR -ATOM 1697 HT HOH 431 10.0703 4.86136 22.8847 1.00 0.00 WATR -ATOM 1698 HT HOH 431 8.55647 4.86136 22.8847 1.00 0.00 WATR -ATOM 1699 OT HOH 432 6.85021 6.73869 22.8847 1.00 0.00 WATR -ATOM 1700 HT HOH 432 7.60716 7.32457 22.8847 1.00 0.00 WATR -ATOM 1701 HT HOH 432 6.09326 7.32457 22.8847 1.00 0.00 WATR -ATOM 1702 OT HOH 433 6.85021 4.27548 25.3479 1.00 0.00 WATR -ATOM 1703 HT HOH 433 7.60716 4.86136 25.3479 1.00 0.00 WATR -ATOM 1704 HT HOH 433 6.09326 4.86136 25.3479 1.00 0.00 WATR -ATOM 1705 OT HOH 434 9.31342 6.73869 25.3479 1.00 0.00 WATR -ATOM 1706 HT HOH 434 10.0703 7.32457 25.3479 1.00 0.00 WATR -ATOM 1707 HT HOH 434 8.55647 7.32457 25.3479 1.00 0.00 WATR -ATOM 1708 OT HOH 435 9.31342 4.27548 27.8111 1.00 0.00 WATR -ATOM 1709 HT HOH 435 10.0703 4.86136 27.8111 1.00 0.00 WATR -ATOM 1710 HT HOH 435 8.55647 4.86136 27.8111 1.00 0.00 WATR -ATOM 1711 OT HOH 436 6.85021 6.73869 27.8111 1.00 0.00 WATR -ATOM 1712 HT HOH 436 7.60716 7.32457 27.8111 1.00 0.00 WATR -ATOM 1713 HT HOH 436 6.09326 7.32457 27.8111 1.00 0.00 WATR -ATOM 1714 OT HOH 437 6.85021 4.27548 30.2743 1.00 0.00 WATR -ATOM 1715 HT HOH 437 7.60716 4.86136 30.2743 1.00 0.00 WATR -ATOM 1716 HT HOH 437 6.09326 4.86136 30.2743 1.00 0.00 WATR -ATOM 1717 OT HOH 438 9.31342 6.73869 30.2743 1.00 0.00 WATR -ATOM 1718 HT HOH 438 10.0703 7.32457 30.2743 1.00 0.00 WATR -ATOM 1719 HT HOH 438 8.55647 7.32457 30.2743 1.00 0.00 WATR -ATOM 1720 OT HOH 439 9.31342 4.27548 32.7375 1.00 0.00 WATR -ATOM 1721 HT HOH 439 10.0703 4.86136 32.7375 1.00 0.00 WATR -ATOM 1722 HT HOH 439 8.55647 4.86136 32.7375 1.00 0.00 WATR +ATOM 1650 OT HOH 415 9.31342 -0.6509 32.7375 1.00 0.00 WATR +ATOM 1651 HT HOH 415 10.0703 -0.0650 32.7375 1.00 0.00 WATR +ATOM 1652 HT HOH 415 8.55647 -0.0650 32.7375 1.00 0.00 WATR +ATOM 1653 OT HOH 416 6.85021 1.81228 32.7375 1.00 0.00 WATR +ATOM 1654 HT HOH 416 7.60716 2.39816 32.7375 1.00 0.00 WATR +ATOM 1655 HT HOH 416 6.09326 2.39816 32.7375 1.00 0.00 WATR +ATOM 1656 OT HOH 417 9.31342 6.73869 -4.2105 1.00 0.00 WATR +ATOM 1657 HT HOH 417 10.0703 7.32457 -4.2105 1.00 0.00 WATR +ATOM 1658 HT HOH 417 8.55647 7.32457 -4.2105 1.00 0.00 WATR +ATOM 1659 OT HOH 418 9.31342 6.73869 5.64228 1.00 0.00 WATR +ATOM 1660 HT HOH 418 10.0703 7.32457 5.64228 1.00 0.00 WATR +ATOM 1661 HT HOH 418 8.55647 7.32457 5.64228 1.00 0.00 WATR +ATOM 1662 OT HOH 419 9.31342 4.27548 8.10548 1.00 0.00 WATR +ATOM 1663 HT HOH 419 10.0703 4.86136 8.10548 1.00 0.00 WATR +ATOM 1664 HT HOH 419 8.55647 4.86136 8.10548 1.00 0.00 WATR +ATOM 1665 OT HOH 420 6.85021 6.73869 8.10548 1.00 0.00 WATR +ATOM 1666 HT HOH 420 7.60716 7.32457 8.10548 1.00 0.00 WATR +ATOM 1667 HT HOH 420 6.09326 7.32457 8.10548 1.00 0.00 WATR +ATOM 1668 OT HOH 421 6.85021 4.27548 10.5686 1.00 0.00 WATR +ATOM 1669 HT HOH 421 7.60716 4.86136 10.5686 1.00 0.00 WATR +ATOM 1670 HT HOH 421 6.09326 4.86136 10.5686 1.00 0.00 WATR +ATOM 1671 OT HOH 422 9.31342 6.73869 10.5686 1.00 0.00 WATR +ATOM 1672 HT HOH 422 10.0703 7.32457 10.5686 1.00 0.00 WATR +ATOM 1673 HT HOH 422 8.55647 7.32457 10.5686 1.00 0.00 WATR +ATOM 1674 OT HOH 423 9.31342 4.27548 13.0318 1.00 0.00 WATR +ATOM 1675 HT HOH 423 10.0703 4.86136 13.0318 1.00 0.00 WATR +ATOM 1676 HT HOH 423 8.55647 4.86136 13.0318 1.00 0.00 WATR +ATOM 1677 OT HOH 424 6.85021 6.73869 13.0318 1.00 0.00 WATR +ATOM 1678 HT HOH 424 7.60716 7.32457 13.0318 1.00 0.00 WATR +ATOM 1679 HT HOH 424 6.09326 7.32457 13.0318 1.00 0.00 WATR +ATOM 1680 OT HOH 425 6.85021 4.27548 15.4951 1.00 0.00 WATR +ATOM 1681 HT HOH 425 7.60716 4.86136 15.4951 1.00 0.00 WATR +ATOM 1682 HT HOH 425 6.09326 4.86136 15.4951 1.00 0.00 WATR +ATOM 1683 OT HOH 426 9.31342 6.73869 15.4951 1.00 0.00 WATR +ATOM 1684 HT HOH 426 10.0703 7.32457 15.4951 1.00 0.00 WATR +ATOM 1685 HT HOH 426 8.55647 7.32457 15.4951 1.00 0.00 WATR +ATOM 1686 OT HOH 427 9.31342 4.27548 17.9583 1.00 0.00 WATR +ATOM 1687 HT HOH 427 10.0703 4.86136 17.9583 1.00 0.00 WATR +ATOM 1688 HT HOH 427 8.55647 4.86136 17.9583 1.00 0.00 WATR +ATOM 1689 OT HOH 428 6.85021 6.73869 17.9583 1.00 0.00 WATR +ATOM 1690 HT HOH 428 7.60716 7.32457 17.9583 1.00 0.00 WATR +ATOM 1691 HT HOH 428 6.09326 7.32457 17.9583 1.00 0.00 WATR +ATOM 1692 OT HOH 429 6.85021 4.27548 20.4215 1.00 0.00 WATR +ATOM 1693 HT HOH 429 7.60716 4.86136 20.4215 1.00 0.00 WATR +ATOM 1694 HT HOH 429 6.09326 4.86136 20.4215 1.00 0.00 WATR +ATOM 1695 OT HOH 430 9.31342 6.73869 20.4215 1.00 0.00 WATR +ATOM 1696 HT HOH 430 10.0703 7.32457 20.4215 1.00 0.00 WATR +ATOM 1697 HT HOH 430 8.55647 7.32457 20.4215 1.00 0.00 WATR +ATOM 1698 OT HOH 431 9.31342 4.27548 22.8847 1.00 0.00 WATR +ATOM 1699 HT HOH 431 10.0703 4.86136 22.8847 1.00 0.00 WATR +ATOM 1700 HT HOH 431 8.55647 4.86136 22.8847 1.00 0.00 WATR +ATOM 1701 OT HOH 432 6.85021 6.73869 22.8847 1.00 0.00 WATR +ATOM 1702 HT HOH 432 7.60716 7.32457 22.8847 1.00 0.00 WATR +ATOM 1703 HT HOH 432 6.09326 7.32457 22.8847 1.00 0.00 WATR +ATOM 1704 OT HOH 433 6.85021 4.27548 25.3479 1.00 0.00 WATR +ATOM 1705 HT HOH 433 7.60716 4.86136 25.3479 1.00 0.00 WATR +ATOM 1706 HT HOH 433 6.09326 4.86136 25.3479 1.00 0.00 WATR +ATOM 1707 OT HOH 434 9.31342 6.73869 25.3479 1.00 0.00 WATR +ATOM 1708 HT HOH 434 10.0703 7.32457 25.3479 1.00 0.00 WATR +ATOM 1709 HT HOH 434 8.55647 7.32457 25.3479 1.00 0.00 WATR +ATOM 1710 OT HOH 435 9.31342 4.27548 27.8111 1.00 0.00 WATR +ATOM 1711 HT HOH 435 10.0703 4.86136 27.8111 1.00 0.00 WATR +ATOM 1712 HT HOH 435 8.55647 4.86136 27.8111 1.00 0.00 WATR +ATOM 1713 OT HOH 436 6.85021 6.73869 27.8111 1.00 0.00 WATR +ATOM 1714 HT HOH 436 7.60716 7.32457 27.8111 1.00 0.00 WATR +ATOM 1715 HT HOH 436 6.09326 7.32457 27.8111 1.00 0.00 WATR +ATOM 1716 OT HOH 437 6.85021 4.27548 30.2743 1.00 0.00 WATR +ATOM 1717 HT HOH 437 7.60716 4.86136 30.2743 1.00 0.00 WATR +ATOM 1718 HT HOH 437 6.09326 4.86136 30.2743 1.00 0.00 WATR +ATOM 1719 OT HOH 438 9.31342 6.73869 30.2743 1.00 0.00 WATR +ATOM 1720 HT HOH 438 10.0703 7.32457 30.2743 1.00 0.00 WATR +ATOM 1721 HT HOH 438 8.55647 7.32457 30.2743 1.00 0.00 WATR +ATOM 1722 SOD ION 439 9.31342 4.27548 32.7375 1.00 0.00 SALT ATOM 1723 OT HOH 440 6.85021 6.73869 32.7375 1.00 0.00 WATR ATOM 1724 HT HOH 440 7.60716 7.32457 32.7375 1.00 0.00 WATR ATOM 1725 HT HOH 440 6.09326 7.32457 32.7375 1.00 0.00 WATR @@ -1889,62 +1889,62 @@ ATOM 1884 HT HOH 493 6.09326 19.6406 -4.2105 1.00 0.00 WATR ATOM 1885 OT HOH 494 9.31342 21.5179 -4.2105 1.00 0.00 WATR ATOM 1886 HT HOH 494 10.0703 22.1038 -4.2105 1.00 0.00 WATR ATOM 1887 HT HOH 494 8.55647 22.1038 -4.2105 1.00 0.00 WATR -ATOM 1888 OT HOH 495 9.31342 19.0547 -1.7473 1.00 0.00 WATR -ATOM 1889 HT HOH 495 10.0703 19.6406 -1.7473 1.00 0.00 WATR -ATOM 1890 HT HOH 495 8.55647 19.6406 -1.7473 1.00 0.00 WATR -ATOM 1891 OT HOH 496 6.85021 21.5179 -1.7473 1.00 0.00 WATR -ATOM 1892 HT HOH 496 7.60716 22.1038 -1.7473 1.00 0.00 WATR -ATOM 1893 HT HOH 496 6.09326 22.1038 -1.7473 1.00 0.00 WATR -ATOM 1894 OT HOH 497 6.85021 19.0547 0.71587 1.00 0.00 WATR -ATOM 1895 HT HOH 497 7.60716 19.6406 0.71587 1.00 0.00 WATR -ATOM 1896 HT HOH 497 6.09326 19.6406 0.71587 1.00 0.00 WATR -ATOM 1897 OT HOH 498 9.31342 21.5179 0.71587 1.00 0.00 WATR -ATOM 1898 HT HOH 498 10.0703 22.1038 0.71587 1.00 0.00 WATR -ATOM 1899 HT HOH 498 8.55647 22.1038 0.71587 1.00 0.00 WATR -ATOM 1900 OT HOH 499 9.31342 19.0547 3.17907 1.00 0.00 WATR -ATOM 1901 HT HOH 499 10.0703 19.6406 3.17907 1.00 0.00 WATR -ATOM 1902 HT HOH 499 8.55647 19.6406 3.17907 1.00 0.00 WATR -ATOM 1903 OT HOH 500 6.85021 21.5179 3.17907 1.00 0.00 WATR -ATOM 1904 HT HOH 500 7.60716 22.1038 3.17907 1.00 0.00 WATR -ATOM 1905 HT HOH 500 6.09326 22.1038 3.17907 1.00 0.00 WATR -ATOM 1906 OT HOH 501 9.31342 21.5179 5.64228 1.00 0.00 WATR -ATOM 1907 HT HOH 501 10.0703 22.1038 5.64228 1.00 0.00 WATR -ATOM 1908 HT HOH 501 8.55647 22.1038 5.64228 1.00 0.00 WATR -ATOM 1909 OT HOH 502 9.31342 19.0547 8.10548 1.00 0.00 WATR -ATOM 1910 HT HOH 502 10.0703 19.6406 8.10548 1.00 0.00 WATR -ATOM 1911 HT HOH 502 8.55647 19.6406 8.10548 1.00 0.00 WATR -ATOM 1912 SOD ION 503 6.85021 21.5179 8.10548 1.00 0.00 SALT -ATOM 1913 OT HOH 504 6.85021 19.0547 10.5686 1.00 0.00 WATR -ATOM 1914 HT HOH 504 7.60716 19.6406 10.5686 1.00 0.00 WATR -ATOM 1915 HT HOH 504 6.09326 19.6406 10.5686 1.00 0.00 WATR -ATOM 1916 OT HOH 505 9.31342 21.5179 10.5686 1.00 0.00 WATR -ATOM 1917 HT HOH 505 10.0703 22.1038 10.5686 1.00 0.00 WATR -ATOM 1918 HT HOH 505 8.55647 22.1038 10.5686 1.00 0.00 WATR -ATOM 1919 OT HOH 506 9.31342 19.0547 13.0318 1.00 0.00 WATR -ATOM 1920 HT HOH 506 10.0703 19.6406 13.0318 1.00 0.00 WATR -ATOM 1921 HT HOH 506 8.55647 19.6406 13.0318 1.00 0.00 WATR -ATOM 1922 OT HOH 507 6.85021 21.5179 13.0318 1.00 0.00 WATR -ATOM 1923 HT HOH 507 7.60716 22.1038 13.0318 1.00 0.00 WATR -ATOM 1924 HT HOH 507 6.09326 22.1038 13.0318 1.00 0.00 WATR -ATOM 1925 OT HOH 508 6.85021 19.0547 15.4951 1.00 0.00 WATR -ATOM 1926 HT HOH 508 7.60716 19.6406 15.4951 1.00 0.00 WATR -ATOM 1927 HT HOH 508 6.09326 19.6406 15.4951 1.00 0.00 WATR -ATOM 1928 OT HOH 509 9.31342 21.5179 15.4951 1.00 0.00 WATR -ATOM 1929 HT HOH 509 10.0703 22.1038 15.4951 1.00 0.00 WATR -ATOM 1930 HT HOH 509 8.55647 22.1038 15.4951 1.00 0.00 WATR -ATOM 1931 OT HOH 510 9.31342 19.0547 17.9583 1.00 0.00 WATR -ATOM 1932 HT HOH 510 10.0703 19.6406 17.9583 1.00 0.00 WATR -ATOM 1933 HT HOH 510 8.55647 19.6406 17.9583 1.00 0.00 WATR -ATOM 1934 OT HOH 511 6.85021 21.5179 17.9583 1.00 0.00 WATR -ATOM 1935 HT HOH 511 7.60716 22.1038 17.9583 1.00 0.00 WATR -ATOM 1936 HT HOH 511 6.09326 22.1038 17.9583 1.00 0.00 WATR -ATOM 1937 OT HOH 512 6.85021 19.0547 20.4215 1.00 0.00 WATR -ATOM 1938 HT HOH 512 7.60716 19.6406 20.4215 1.00 0.00 WATR -ATOM 1939 HT HOH 512 6.09326 19.6406 20.4215 1.00 0.00 WATR -ATOM 1940 OT HOH 513 9.31342 21.5179 20.4215 1.00 0.00 WATR -ATOM 1941 HT HOH 513 10.0703 22.1038 20.4215 1.00 0.00 WATR -ATOM 1942 HT HOH 513 8.55647 22.1038 20.4215 1.00 0.00 WATR -ATOM 1943 SOD ION 514 9.31342 19.0547 22.8847 1.00 0.00 SALT +ATOM 1888 SOD ION 495 9.31342 19.0547 -1.7473 1.00 0.00 SALT +ATOM 1889 OT HOH 496 6.85021 21.5179 -1.7473 1.00 0.00 WATR +ATOM 1890 HT HOH 496 7.60716 22.1038 -1.7473 1.00 0.00 WATR +ATOM 1891 HT HOH 496 6.09326 22.1038 -1.7473 1.00 0.00 WATR +ATOM 1892 OT HOH 497 6.85021 19.0547 0.71587 1.00 0.00 WATR +ATOM 1893 HT HOH 497 7.60716 19.6406 0.71587 1.00 0.00 WATR +ATOM 1894 HT HOH 497 6.09326 19.6406 0.71587 1.00 0.00 WATR +ATOM 1895 SOD ION 498 9.31342 21.5179 0.71587 1.00 0.00 SALT +ATOM 1896 OT HOH 499 9.31342 19.0547 3.17907 1.00 0.00 WATR +ATOM 1897 HT HOH 499 10.0703 19.6406 3.17907 1.00 0.00 WATR +ATOM 1898 HT HOH 499 8.55647 19.6406 3.17907 1.00 0.00 WATR +ATOM 1899 OT HOH 500 6.85021 21.5179 3.17907 1.00 0.00 WATR +ATOM 1900 HT HOH 500 7.60716 22.1038 3.17907 1.00 0.00 WATR +ATOM 1901 HT HOH 500 6.09326 22.1038 3.17907 1.00 0.00 WATR +ATOM 1902 OT HOH 501 9.31342 21.5179 5.64228 1.00 0.00 WATR +ATOM 1903 HT HOH 501 10.0703 22.1038 5.64228 1.00 0.00 WATR +ATOM 1904 HT HOH 501 8.55647 22.1038 5.64228 1.00 0.00 WATR +ATOM 1905 OT HOH 502 9.31342 19.0547 8.10548 1.00 0.00 WATR +ATOM 1906 HT HOH 502 10.0703 19.6406 8.10548 1.00 0.00 WATR +ATOM 1907 HT HOH 502 8.55647 19.6406 8.10548 1.00 0.00 WATR +ATOM 1908 OT HOH 503 6.85021 21.5179 8.10548 1.00 0.00 WATR +ATOM 1909 HT HOH 503 7.60716 22.1038 8.10548 1.00 0.00 WATR +ATOM 1910 HT HOH 503 6.09326 22.1038 8.10548 1.00 0.00 WATR +ATOM 1911 OT HOH 504 6.85021 19.0547 10.5686 1.00 0.00 WATR +ATOM 1912 HT HOH 504 7.60716 19.6406 10.5686 1.00 0.00 WATR +ATOM 1913 HT HOH 504 6.09326 19.6406 10.5686 1.00 0.00 WATR +ATOM 1914 OT HOH 505 9.31342 21.5179 10.5686 1.00 0.00 WATR +ATOM 1915 HT HOH 505 10.0703 22.1038 10.5686 1.00 0.00 WATR +ATOM 1916 HT HOH 505 8.55647 22.1038 10.5686 1.00 0.00 WATR +ATOM 1917 OT HOH 506 9.31342 19.0547 13.0318 1.00 0.00 WATR +ATOM 1918 HT HOH 506 10.0703 19.6406 13.0318 1.00 0.00 WATR +ATOM 1919 HT HOH 506 8.55647 19.6406 13.0318 1.00 0.00 WATR +ATOM 1920 OT HOH 507 6.85021 21.5179 13.0318 1.00 0.00 WATR +ATOM 1921 HT HOH 507 7.60716 22.1038 13.0318 1.00 0.00 WATR +ATOM 1922 HT HOH 507 6.09326 22.1038 13.0318 1.00 0.00 WATR +ATOM 1923 OT HOH 508 6.85021 19.0547 15.4951 1.00 0.00 WATR +ATOM 1924 HT HOH 508 7.60716 19.6406 15.4951 1.00 0.00 WATR +ATOM 1925 HT HOH 508 6.09326 19.6406 15.4951 1.00 0.00 WATR +ATOM 1926 OT HOH 509 9.31342 21.5179 15.4951 1.00 0.00 WATR +ATOM 1927 HT HOH 509 10.0703 22.1038 15.4951 1.00 0.00 WATR +ATOM 1928 HT HOH 509 8.55647 22.1038 15.4951 1.00 0.00 WATR +ATOM 1929 OT HOH 510 9.31342 19.0547 17.9583 1.00 0.00 WATR +ATOM 1930 HT HOH 510 10.0703 19.6406 17.9583 1.00 0.00 WATR +ATOM 1931 HT HOH 510 8.55647 19.6406 17.9583 1.00 0.00 WATR +ATOM 1932 OT HOH 511 6.85021 21.5179 17.9583 1.00 0.00 WATR +ATOM 1933 HT HOH 511 7.60716 22.1038 17.9583 1.00 0.00 WATR +ATOM 1934 HT HOH 511 6.09326 22.1038 17.9583 1.00 0.00 WATR +ATOM 1935 OT HOH 512 6.85021 19.0547 20.4215 1.00 0.00 WATR +ATOM 1936 HT HOH 512 7.60716 19.6406 20.4215 1.00 0.00 WATR +ATOM 1937 HT HOH 512 6.09326 19.6406 20.4215 1.00 0.00 WATR +ATOM 1938 OT HOH 513 9.31342 21.5179 20.4215 1.00 0.00 WATR +ATOM 1939 HT HOH 513 10.0703 22.1038 20.4215 1.00 0.00 WATR +ATOM 1940 HT HOH 513 8.55647 22.1038 20.4215 1.00 0.00 WATR +ATOM 1941 OT HOH 514 9.31342 19.0547 22.8847 1.00 0.00 WATR +ATOM 1942 HT HOH 514 10.0703 19.6406 22.8847 1.00 0.00 WATR +ATOM 1943 HT HOH 514 8.55647 19.6406 22.8847 1.00 0.00 WATR ATOM 1944 OT HOH 515 6.85021 21.5179 22.8847 1.00 0.00 WATR ATOM 1945 HT HOH 515 7.60716 22.1038 22.8847 1.00 0.00 WATR ATOM 1946 HT HOH 515 6.09326 22.1038 22.8847 1.00 0.00 WATR @@ -1957,13 +1957,13 @@ ATOM 1952 HT HOH 517 8.55647 22.1038 25.3479 1.00 0.00 WATR ATOM 1953 OT HOH 518 9.31342 19.0547 27.8111 1.00 0.00 WATR ATOM 1954 HT HOH 518 10.0703 19.6406 27.8111 1.00 0.00 WATR ATOM 1955 HT HOH 518 8.55647 19.6406 27.8111 1.00 0.00 WATR -ATOM 1956 SOD ION 519 6.85021 21.5179 27.8111 1.00 0.00 SALT -ATOM 1957 OT HOH 520 6.85021 19.0547 30.2743 1.00 0.00 WATR -ATOM 1958 HT HOH 520 7.60716 19.6406 30.2743 1.00 0.00 WATR -ATOM 1959 HT HOH 520 6.09326 19.6406 30.2743 1.00 0.00 WATR -ATOM 1960 OT HOH 521 9.31342 21.5179 30.2743 1.00 0.00 WATR -ATOM 1961 HT HOH 521 10.0703 22.1038 30.2743 1.00 0.00 WATR -ATOM 1962 HT HOH 521 8.55647 22.1038 30.2743 1.00 0.00 WATR +ATOM 1956 OT HOH 519 6.85021 21.5179 27.8111 1.00 0.00 WATR +ATOM 1957 HT HOH 519 7.60716 22.1038 27.8111 1.00 0.00 WATR +ATOM 1958 HT HOH 519 6.09326 22.1038 27.8111 1.00 0.00 WATR +ATOM 1959 OT HOH 520 6.85021 19.0547 30.2743 1.00 0.00 WATR +ATOM 1960 HT HOH 520 7.60716 19.6406 30.2743 1.00 0.00 WATR +ATOM 1961 HT HOH 520 6.09326 19.6406 30.2743 1.00 0.00 WATR +ATOM 1962 SOD ION 521 9.31342 21.5179 30.2743 1.00 0.00 SALT ATOM 1963 OT HOH 522 9.31342 19.0547 32.7375 1.00 0.00 WATR ATOM 1964 HT HOH 522 10.0703 19.6406 32.7375 1.00 0.00 WATR ATOM 1965 HT HOH 522 8.55647 19.6406 32.7375 1.00 0.00 WATR diff --git a/tools/ch2lmp/example/1ac7_ctrl.psf b/tools/ch2lmp/example/1ac7_ctrl.psf index 59475bb007..8fc206d590 100644 --- a/tools/ch2lmp/example/1ac7_ctrl.psf +++ b/tools/ch2lmp/example/1ac7_ctrl.psf @@ -2,7 +2,7 @@ PSF 2 !NTITLE REMARKS CONTROL PSF 1ac7_ctrl.psf - REMARKS CREATED BY charmm2lammps v1.9.1 ON Wed Oct 5 18:18:20 EDT 2016 + REMARKS CREATED BY charmm2lammps v1.9.1 ON Sun Jan 28 05:46:18 EST 2018 1968 !NATOM 1 A 1 ADE P 82 1.50000000e+00 30.9740 0 @@ -595,109 +595,109 @@ PSF 588 WATR 21 HOH OT 70 -8.34000000e-01 15.9994 0 589 WATR 21 HOH HT 1 4.17000000e-01 1.00800 0 590 WATR 21 HOH HT 1 4.17000000e-01 1.00800 0 - 591 SALT 1 ION SOD 90 1.00000000e+00 22.9897 0 - 592 WATR 22 HOH OT 70 -8.34000000e-01 15.9994 0 + 591 WATR 22 HOH OT 70 -8.34000000e-01 15.9994 0 + 592 WATR 22 HOH HT 1 4.17000000e-01 1.00800 0 593 WATR 22 HOH HT 1 4.17000000e-01 1.00800 0 - 594 WATR 22 HOH HT 1 4.17000000e-01 1.00800 0 - 595 WATR 23 HOH OT 70 -8.34000000e-01 15.9994 0 + 594 WATR 23 HOH OT 70 -8.34000000e-01 15.9994 0 + 595 WATR 23 HOH HT 1 4.17000000e-01 1.00800 0 596 WATR 23 HOH HT 1 4.17000000e-01 1.00800 0 - 597 WATR 23 HOH HT 1 4.17000000e-01 1.00800 0 - 598 WATR 24 HOH OT 70 -8.34000000e-01 15.9994 0 + 597 WATR 24 HOH OT 70 -8.34000000e-01 15.9994 0 + 598 WATR 24 HOH HT 1 4.17000000e-01 1.00800 0 599 WATR 24 HOH HT 1 4.17000000e-01 1.00800 0 - 600 WATR 24 HOH HT 1 4.17000000e-01 1.00800 0 - 601 WATR 25 HOH OT 70 -8.34000000e-01 15.9994 0 + 600 WATR 25 HOH OT 70 -8.34000000e-01 15.9994 0 + 601 WATR 25 HOH HT 1 4.17000000e-01 1.00800 0 602 WATR 25 HOH HT 1 4.17000000e-01 1.00800 0 - 603 WATR 25 HOH HT 1 4.17000000e-01 1.00800 0 - 604 WATR 26 HOH OT 70 -8.34000000e-01 15.9994 0 + 603 WATR 26 HOH OT 70 -8.34000000e-01 15.9994 0 + 604 WATR 26 HOH HT 1 4.17000000e-01 1.00800 0 605 WATR 26 HOH HT 1 4.17000000e-01 1.00800 0 - 606 WATR 26 HOH HT 1 4.17000000e-01 1.00800 0 - 607 WATR 27 HOH OT 70 -8.34000000e-01 15.9994 0 + 606 WATR 27 HOH OT 70 -8.34000000e-01 15.9994 0 + 607 WATR 27 HOH HT 1 4.17000000e-01 1.00800 0 608 WATR 27 HOH HT 1 4.17000000e-01 1.00800 0 - 609 WATR 27 HOH HT 1 4.17000000e-01 1.00800 0 - 610 WATR 28 HOH OT 70 -8.34000000e-01 15.9994 0 + 609 WATR 28 HOH OT 70 -8.34000000e-01 15.9994 0 + 610 WATR 28 HOH HT 1 4.17000000e-01 1.00800 0 611 WATR 28 HOH HT 1 4.17000000e-01 1.00800 0 - 612 WATR 28 HOH HT 1 4.17000000e-01 1.00800 0 - 613 WATR 29 HOH OT 70 -8.34000000e-01 15.9994 0 + 612 WATR 29 HOH OT 70 -8.34000000e-01 15.9994 0 + 613 WATR 29 HOH HT 1 4.17000000e-01 1.00800 0 614 WATR 29 HOH HT 1 4.17000000e-01 1.00800 0 - 615 WATR 29 HOH HT 1 4.17000000e-01 1.00800 0 - 616 WATR 30 HOH OT 70 -8.34000000e-01 15.9994 0 + 615 WATR 30 HOH OT 70 -8.34000000e-01 15.9994 0 + 616 WATR 30 HOH HT 1 4.17000000e-01 1.00800 0 617 WATR 30 HOH HT 1 4.17000000e-01 1.00800 0 - 618 WATR 30 HOH HT 1 4.17000000e-01 1.00800 0 - 619 WATR 31 HOH OT 70 -8.34000000e-01 15.9994 0 + 618 WATR 31 HOH OT 70 -8.34000000e-01 15.9994 0 + 619 WATR 31 HOH HT 1 4.17000000e-01 1.00800 0 620 WATR 31 HOH HT 1 4.17000000e-01 1.00800 0 - 621 WATR 31 HOH HT 1 4.17000000e-01 1.00800 0 - 622 WATR 32 HOH OT 70 -8.34000000e-01 15.9994 0 + 621 WATR 32 HOH OT 70 -8.34000000e-01 15.9994 0 + 622 WATR 32 HOH HT 1 4.17000000e-01 1.00800 0 623 WATR 32 HOH HT 1 4.17000000e-01 1.00800 0 - 624 WATR 32 HOH HT 1 4.17000000e-01 1.00800 0 - 625 WATR 33 HOH OT 70 -8.34000000e-01 15.9994 0 + 624 WATR 33 HOH OT 70 -8.34000000e-01 15.9994 0 + 625 WATR 33 HOH HT 1 4.17000000e-01 1.00800 0 626 WATR 33 HOH HT 1 4.17000000e-01 1.00800 0 - 627 WATR 33 HOH HT 1 4.17000000e-01 1.00800 0 - 628 WATR 34 HOH OT 70 -8.34000000e-01 15.9994 0 + 627 WATR 34 HOH OT 70 -8.34000000e-01 15.9994 0 + 628 WATR 34 HOH HT 1 4.17000000e-01 1.00800 0 629 WATR 34 HOH HT 1 4.17000000e-01 1.00800 0 - 630 WATR 34 HOH HT 1 4.17000000e-01 1.00800 0 - 631 WATR 35 HOH OT 70 -8.34000000e-01 15.9994 0 + 630 WATR 35 HOH OT 70 -8.34000000e-01 15.9994 0 + 631 WATR 35 HOH HT 1 4.17000000e-01 1.00800 0 632 WATR 35 HOH HT 1 4.17000000e-01 1.00800 0 - 633 WATR 35 HOH HT 1 4.17000000e-01 1.00800 0 - 634 WATR 36 HOH OT 70 -8.34000000e-01 15.9994 0 + 633 WATR 36 HOH OT 70 -8.34000000e-01 15.9994 0 + 634 WATR 36 HOH HT 1 4.17000000e-01 1.00800 0 635 WATR 36 HOH HT 1 4.17000000e-01 1.00800 0 - 636 WATR 36 HOH HT 1 4.17000000e-01 1.00800 0 - 637 WATR 37 HOH OT 70 -8.34000000e-01 15.9994 0 + 636 WATR 37 HOH OT 70 -8.34000000e-01 15.9994 0 + 637 WATR 37 HOH HT 1 4.17000000e-01 1.00800 0 638 WATR 37 HOH HT 1 4.17000000e-01 1.00800 0 - 639 WATR 37 HOH HT 1 4.17000000e-01 1.00800 0 - 640 WATR 38 HOH OT 70 -8.34000000e-01 15.9994 0 + 639 WATR 38 HOH OT 70 -8.34000000e-01 15.9994 0 + 640 WATR 38 HOH HT 1 4.17000000e-01 1.00800 0 641 WATR 38 HOH HT 1 4.17000000e-01 1.00800 0 - 642 WATR 38 HOH HT 1 4.17000000e-01 1.00800 0 - 643 WATR 39 HOH OT 70 -8.34000000e-01 15.9994 0 + 642 WATR 39 HOH OT 70 -8.34000000e-01 15.9994 0 + 643 WATR 39 HOH HT 1 4.17000000e-01 1.00800 0 644 WATR 39 HOH HT 1 4.17000000e-01 1.00800 0 - 645 WATR 39 HOH HT 1 4.17000000e-01 1.00800 0 - 646 WATR 40 HOH OT 70 -8.34000000e-01 15.9994 0 + 645 WATR 40 HOH OT 70 -8.34000000e-01 15.9994 0 + 646 WATR 40 HOH HT 1 4.17000000e-01 1.00800 0 647 WATR 40 HOH HT 1 4.17000000e-01 1.00800 0 - 648 WATR 40 HOH HT 1 4.17000000e-01 1.00800 0 - 649 WATR 41 HOH OT 70 -8.34000000e-01 15.9994 0 + 648 WATR 41 HOH OT 70 -8.34000000e-01 15.9994 0 + 649 WATR 41 HOH HT 1 4.17000000e-01 1.00800 0 650 WATR 41 HOH HT 1 4.17000000e-01 1.00800 0 - 651 WATR 41 HOH HT 1 4.17000000e-01 1.00800 0 - 652 WATR 42 HOH OT 70 -8.34000000e-01 15.9994 0 + 651 WATR 42 HOH OT 70 -8.34000000e-01 15.9994 0 + 652 WATR 42 HOH HT 1 4.17000000e-01 1.00800 0 653 WATR 42 HOH HT 1 4.17000000e-01 1.00800 0 - 654 WATR 42 HOH HT 1 4.17000000e-01 1.00800 0 - 655 WATR 43 HOH OT 70 -8.34000000e-01 15.9994 0 + 654 WATR 43 HOH OT 70 -8.34000000e-01 15.9994 0 + 655 WATR 43 HOH HT 1 4.17000000e-01 1.00800 0 656 WATR 43 HOH HT 1 4.17000000e-01 1.00800 0 - 657 WATR 43 HOH HT 1 4.17000000e-01 1.00800 0 - 658 WATR 44 HOH OT 70 -8.34000000e-01 15.9994 0 + 657 WATR 44 HOH OT 70 -8.34000000e-01 15.9994 0 + 658 WATR 44 HOH HT 1 4.17000000e-01 1.00800 0 659 WATR 44 HOH HT 1 4.17000000e-01 1.00800 0 - 660 WATR 44 HOH HT 1 4.17000000e-01 1.00800 0 - 661 WATR 45 HOH OT 70 -8.34000000e-01 15.9994 0 + 660 WATR 45 HOH OT 70 -8.34000000e-01 15.9994 0 + 661 WATR 45 HOH HT 1 4.17000000e-01 1.00800 0 662 WATR 45 HOH HT 1 4.17000000e-01 1.00800 0 - 663 WATR 45 HOH HT 1 4.17000000e-01 1.00800 0 - 664 WATR 46 HOH OT 70 -8.34000000e-01 15.9994 0 + 663 WATR 46 HOH OT 70 -8.34000000e-01 15.9994 0 + 664 WATR 46 HOH HT 1 4.17000000e-01 1.00800 0 665 WATR 46 HOH HT 1 4.17000000e-01 1.00800 0 - 666 WATR 46 HOH HT 1 4.17000000e-01 1.00800 0 - 667 WATR 47 HOH OT 70 -8.34000000e-01 15.9994 0 + 666 WATR 47 HOH OT 70 -8.34000000e-01 15.9994 0 + 667 WATR 47 HOH HT 1 4.17000000e-01 1.00800 0 668 WATR 47 HOH HT 1 4.17000000e-01 1.00800 0 - 669 WATR 47 HOH HT 1 4.17000000e-01 1.00800 0 - 670 WATR 48 HOH OT 70 -8.34000000e-01 15.9994 0 + 669 WATR 48 HOH OT 70 -8.34000000e-01 15.9994 0 + 670 WATR 48 HOH HT 1 4.17000000e-01 1.00800 0 671 WATR 48 HOH HT 1 4.17000000e-01 1.00800 0 - 672 WATR 48 HOH HT 1 4.17000000e-01 1.00800 0 - 673 WATR 49 HOH OT 70 -8.34000000e-01 15.9994 0 + 672 WATR 49 HOH OT 70 -8.34000000e-01 15.9994 0 + 673 WATR 49 HOH HT 1 4.17000000e-01 1.00800 0 674 WATR 49 HOH HT 1 4.17000000e-01 1.00800 0 - 675 WATR 49 HOH HT 1 4.17000000e-01 1.00800 0 - 676 WATR 50 HOH OT 70 -8.34000000e-01 15.9994 0 + 675 WATR 50 HOH OT 70 -8.34000000e-01 15.9994 0 + 676 WATR 50 HOH HT 1 4.17000000e-01 1.00800 0 677 WATR 50 HOH HT 1 4.17000000e-01 1.00800 0 - 678 WATR 50 HOH HT 1 4.17000000e-01 1.00800 0 - 679 WATR 51 HOH OT 70 -8.34000000e-01 15.9994 0 + 678 WATR 51 HOH OT 70 -8.34000000e-01 15.9994 0 + 679 WATR 51 HOH HT 1 4.17000000e-01 1.00800 0 680 WATR 51 HOH HT 1 4.17000000e-01 1.00800 0 - 681 WATR 51 HOH HT 1 4.17000000e-01 1.00800 0 - 682 WATR 52 HOH OT 70 -8.34000000e-01 15.9994 0 + 681 WATR 52 HOH OT 70 -8.34000000e-01 15.9994 0 + 682 WATR 52 HOH HT 1 4.17000000e-01 1.00800 0 683 WATR 52 HOH HT 1 4.17000000e-01 1.00800 0 - 684 WATR 52 HOH HT 1 4.17000000e-01 1.00800 0 - 685 WATR 53 HOH OT 70 -8.34000000e-01 15.9994 0 + 684 WATR 53 HOH OT 70 -8.34000000e-01 15.9994 0 + 685 WATR 53 HOH HT 1 4.17000000e-01 1.00800 0 686 WATR 53 HOH HT 1 4.17000000e-01 1.00800 0 - 687 WATR 53 HOH HT 1 4.17000000e-01 1.00800 0 - 688 WATR 54 HOH OT 70 -8.34000000e-01 15.9994 0 + 687 WATR 54 HOH OT 70 -8.34000000e-01 15.9994 0 + 688 WATR 54 HOH HT 1 4.17000000e-01 1.00800 0 689 WATR 54 HOH HT 1 4.17000000e-01 1.00800 0 - 690 WATR 54 HOH HT 1 4.17000000e-01 1.00800 0 - 691 WATR 55 HOH OT 70 -8.34000000e-01 15.9994 0 + 690 WATR 55 HOH OT 70 -8.34000000e-01 15.9994 0 + 691 WATR 55 HOH HT 1 4.17000000e-01 1.00800 0 692 WATR 55 HOH HT 1 4.17000000e-01 1.00800 0 - 693 WATR 55 HOH HT 1 4.17000000e-01 1.00800 0 + 693 SALT 1 ION SOD 90 1.00000000e+00 22.9897 0 694 WATR 56 HOH OT 70 -8.34000000e-01 15.9994 0 695 WATR 56 HOH HT 1 4.17000000e-01 1.00800 0 696 WATR 56 HOH HT 1 4.17000000e-01 1.00800 0 @@ -818,40 +818,40 @@ PSF 811 WATR 95 HOH OT 70 -8.34000000e-01 15.9994 0 812 WATR 95 HOH HT 1 4.17000000e-01 1.00800 0 813 WATR 95 HOH HT 1 4.17000000e-01 1.00800 0 - 814 WATR 96 HOH OT 70 -8.34000000e-01 15.9994 0 - 815 WATR 96 HOH HT 1 4.17000000e-01 1.00800 0 + 814 SALT 2 ION SOD 90 1.00000000e+00 22.9897 0 + 815 WATR 96 HOH OT 70 -8.34000000e-01 15.9994 0 816 WATR 96 HOH HT 1 4.17000000e-01 1.00800 0 - 817 WATR 97 HOH OT 70 -8.34000000e-01 15.9994 0 - 818 WATR 97 HOH HT 1 4.17000000e-01 1.00800 0 + 817 WATR 96 HOH HT 1 4.17000000e-01 1.00800 0 + 818 WATR 97 HOH OT 70 -8.34000000e-01 15.9994 0 819 WATR 97 HOH HT 1 4.17000000e-01 1.00800 0 - 820 WATR 98 HOH OT 70 -8.34000000e-01 15.9994 0 - 821 WATR 98 HOH HT 1 4.17000000e-01 1.00800 0 + 820 WATR 97 HOH HT 1 4.17000000e-01 1.00800 0 + 821 WATR 98 HOH OT 70 -8.34000000e-01 15.9994 0 822 WATR 98 HOH HT 1 4.17000000e-01 1.00800 0 - 823 WATR 99 HOH OT 70 -8.34000000e-01 15.9994 0 - 824 WATR 99 HOH HT 1 4.17000000e-01 1.00800 0 + 823 WATR 98 HOH HT 1 4.17000000e-01 1.00800 0 + 824 WATR 99 HOH OT 70 -8.34000000e-01 15.9994 0 825 WATR 99 HOH HT 1 4.17000000e-01 1.00800 0 - 826 WATR 100 HOH OT 70 -8.34000000e-01 15.9994 0 - 827 WATR 100 HOH HT 1 4.17000000e-01 1.00800 0 + 826 WATR 99 HOH HT 1 4.17000000e-01 1.00800 0 + 827 WATR 100 HOH OT 70 -8.34000000e-01 15.9994 0 828 WATR 100 HOH HT 1 4.17000000e-01 1.00800 0 - 829 WATR 101 HOH OT 70 -8.34000000e-01 15.9994 0 - 830 WATR 101 HOH HT 1 4.17000000e-01 1.00800 0 + 829 WATR 100 HOH HT 1 4.17000000e-01 1.00800 0 + 830 WATR 101 HOH OT 70 -8.34000000e-01 15.9994 0 831 WATR 101 HOH HT 1 4.17000000e-01 1.00800 0 - 832 WATR 102 HOH OT 70 -8.34000000e-01 15.9994 0 - 833 WATR 102 HOH HT 1 4.17000000e-01 1.00800 0 + 832 WATR 101 HOH HT 1 4.17000000e-01 1.00800 0 + 833 WATR 102 HOH OT 70 -8.34000000e-01 15.9994 0 834 WATR 102 HOH HT 1 4.17000000e-01 1.00800 0 - 835 WATR 103 HOH OT 70 -8.34000000e-01 15.9994 0 - 836 WATR 103 HOH HT 1 4.17000000e-01 1.00800 0 + 835 WATR 102 HOH HT 1 4.17000000e-01 1.00800 0 + 836 WATR 103 HOH OT 70 -8.34000000e-01 15.9994 0 837 WATR 103 HOH HT 1 4.17000000e-01 1.00800 0 - 838 WATR 104 HOH OT 70 -8.34000000e-01 15.9994 0 - 839 WATR 104 HOH HT 1 4.17000000e-01 1.00800 0 + 838 WATR 103 HOH HT 1 4.17000000e-01 1.00800 0 + 839 WATR 104 HOH OT 70 -8.34000000e-01 15.9994 0 840 WATR 104 HOH HT 1 4.17000000e-01 1.00800 0 - 841 WATR 105 HOH OT 70 -8.34000000e-01 15.9994 0 - 842 WATR 105 HOH HT 1 4.17000000e-01 1.00800 0 + 841 WATR 104 HOH HT 1 4.17000000e-01 1.00800 0 + 842 WATR 105 HOH OT 70 -8.34000000e-01 15.9994 0 843 WATR 105 HOH HT 1 4.17000000e-01 1.00800 0 - 844 WATR 106 HOH OT 70 -8.34000000e-01 15.9994 0 - 845 WATR 106 HOH HT 1 4.17000000e-01 1.00800 0 + 844 WATR 105 HOH HT 1 4.17000000e-01 1.00800 0 + 845 WATR 106 HOH OT 70 -8.34000000e-01 15.9994 0 846 WATR 106 HOH HT 1 4.17000000e-01 1.00800 0 - 847 SALT 2 ION SOD 90 1.00000000e+00 22.9897 0 + 847 WATR 106 HOH HT 1 4.17000000e-01 1.00800 0 848 WATR 107 HOH OT 70 -8.34000000e-01 15.9994 0 849 WATR 107 HOH HT 1 4.17000000e-01 1.00800 0 850 WATR 107 HOH HT 1 4.17000000e-01 1.00800 0 @@ -864,10 +864,10 @@ PSF 857 WATR 110 HOH OT 70 -8.34000000e-01 15.9994 0 858 WATR 110 HOH HT 1 4.17000000e-01 1.00800 0 859 WATR 110 HOH HT 1 4.17000000e-01 1.00800 0 - 860 SALT 3 ION SOD 90 1.00000000e+00 22.9897 0 - 861 WATR 111 HOH OT 70 -8.34000000e-01 15.9994 0 + 860 WATR 111 HOH OT 70 -8.34000000e-01 15.9994 0 + 861 WATR 111 HOH HT 1 4.17000000e-01 1.00800 0 862 WATR 111 HOH HT 1 4.17000000e-01 1.00800 0 - 863 WATR 111 HOH HT 1 4.17000000e-01 1.00800 0 + 863 SALT 3 ION SOD 90 1.00000000e+00 22.9897 0 864 WATR 112 HOH OT 70 -8.34000000e-01 15.9994 0 865 WATR 112 HOH HT 1 4.17000000e-01 1.00800 0 866 WATR 112 HOH HT 1 4.17000000e-01 1.00800 0 @@ -907,95 +907,95 @@ PSF 900 WATR 124 HOH OT 70 -8.34000000e-01 15.9994 0 901 WATR 124 HOH HT 1 4.17000000e-01 1.00800 0 902 WATR 124 HOH HT 1 4.17000000e-01 1.00800 0 - 903 SALT 4 ION SOD 90 1.00000000e+00 22.9897 0 - 904 WATR 125 HOH OT 70 -8.34000000e-01 15.9994 0 + 903 WATR 125 HOH OT 70 -8.34000000e-01 15.9994 0 + 904 WATR 125 HOH HT 1 4.17000000e-01 1.00800 0 905 WATR 125 HOH HT 1 4.17000000e-01 1.00800 0 - 906 WATR 125 HOH HT 1 4.17000000e-01 1.00800 0 - 907 WATR 126 HOH OT 70 -8.34000000e-01 15.9994 0 + 906 WATR 126 HOH OT 70 -8.34000000e-01 15.9994 0 + 907 WATR 126 HOH HT 1 4.17000000e-01 1.00800 0 908 WATR 126 HOH HT 1 4.17000000e-01 1.00800 0 - 909 WATR 126 HOH HT 1 4.17000000e-01 1.00800 0 - 910 WATR 127 HOH OT 70 -8.34000000e-01 15.9994 0 + 909 WATR 127 HOH OT 70 -8.34000000e-01 15.9994 0 + 910 WATR 127 HOH HT 1 4.17000000e-01 1.00800 0 911 WATR 127 HOH HT 1 4.17000000e-01 1.00800 0 - 912 WATR 127 HOH HT 1 4.17000000e-01 1.00800 0 - 913 WATR 128 HOH OT 70 -8.34000000e-01 15.9994 0 + 912 WATR 128 HOH OT 70 -8.34000000e-01 15.9994 0 + 913 WATR 128 HOH HT 1 4.17000000e-01 1.00800 0 914 WATR 128 HOH HT 1 4.17000000e-01 1.00800 0 - 915 WATR 128 HOH HT 1 4.17000000e-01 1.00800 0 - 916 WATR 129 HOH OT 70 -8.34000000e-01 15.9994 0 + 915 WATR 129 HOH OT 70 -8.34000000e-01 15.9994 0 + 916 WATR 129 HOH HT 1 4.17000000e-01 1.00800 0 917 WATR 129 HOH HT 1 4.17000000e-01 1.00800 0 - 918 WATR 129 HOH HT 1 4.17000000e-01 1.00800 0 - 919 WATR 130 HOH OT 70 -8.34000000e-01 15.9994 0 + 918 WATR 130 HOH OT 70 -8.34000000e-01 15.9994 0 + 919 WATR 130 HOH HT 1 4.17000000e-01 1.00800 0 920 WATR 130 HOH HT 1 4.17000000e-01 1.00800 0 - 921 WATR 130 HOH HT 1 4.17000000e-01 1.00800 0 - 922 WATR 131 HOH OT 70 -8.34000000e-01 15.9994 0 + 921 WATR 131 HOH OT 70 -8.34000000e-01 15.9994 0 + 922 WATR 131 HOH HT 1 4.17000000e-01 1.00800 0 923 WATR 131 HOH HT 1 4.17000000e-01 1.00800 0 - 924 WATR 131 HOH HT 1 4.17000000e-01 1.00800 0 - 925 WATR 132 HOH OT 70 -8.34000000e-01 15.9994 0 + 924 WATR 132 HOH OT 70 -8.34000000e-01 15.9994 0 + 925 WATR 132 HOH HT 1 4.17000000e-01 1.00800 0 926 WATR 132 HOH HT 1 4.17000000e-01 1.00800 0 - 927 WATR 132 HOH HT 1 4.17000000e-01 1.00800 0 - 928 WATR 133 HOH OT 70 -8.34000000e-01 15.9994 0 + 927 WATR 133 HOH OT 70 -8.34000000e-01 15.9994 0 + 928 WATR 133 HOH HT 1 4.17000000e-01 1.00800 0 929 WATR 133 HOH HT 1 4.17000000e-01 1.00800 0 - 930 WATR 133 HOH HT 1 4.17000000e-01 1.00800 0 - 931 WATR 134 HOH OT 70 -8.34000000e-01 15.9994 0 + 930 WATR 134 HOH OT 70 -8.34000000e-01 15.9994 0 + 931 WATR 134 HOH HT 1 4.17000000e-01 1.00800 0 932 WATR 134 HOH HT 1 4.17000000e-01 1.00800 0 - 933 WATR 134 HOH HT 1 4.17000000e-01 1.00800 0 - 934 WATR 135 HOH OT 70 -8.34000000e-01 15.9994 0 + 933 WATR 135 HOH OT 70 -8.34000000e-01 15.9994 0 + 934 WATR 135 HOH HT 1 4.17000000e-01 1.00800 0 935 WATR 135 HOH HT 1 4.17000000e-01 1.00800 0 - 936 WATR 135 HOH HT 1 4.17000000e-01 1.00800 0 - 937 WATR 136 HOH OT 70 -8.34000000e-01 15.9994 0 + 936 WATR 136 HOH OT 70 -8.34000000e-01 15.9994 0 + 937 WATR 136 HOH HT 1 4.17000000e-01 1.00800 0 938 WATR 136 HOH HT 1 4.17000000e-01 1.00800 0 - 939 WATR 136 HOH HT 1 4.17000000e-01 1.00800 0 - 940 WATR 137 HOH OT 70 -8.34000000e-01 15.9994 0 + 939 WATR 137 HOH OT 70 -8.34000000e-01 15.9994 0 + 940 WATR 137 HOH HT 1 4.17000000e-01 1.00800 0 941 WATR 137 HOH HT 1 4.17000000e-01 1.00800 0 - 942 WATR 137 HOH HT 1 4.17000000e-01 1.00800 0 - 943 WATR 138 HOH OT 70 -8.34000000e-01 15.9994 0 + 942 WATR 138 HOH OT 70 -8.34000000e-01 15.9994 0 + 943 WATR 138 HOH HT 1 4.17000000e-01 1.00800 0 944 WATR 138 HOH HT 1 4.17000000e-01 1.00800 0 - 945 WATR 138 HOH HT 1 4.17000000e-01 1.00800 0 - 946 WATR 139 HOH OT 70 -8.34000000e-01 15.9994 0 + 945 WATR 139 HOH OT 70 -8.34000000e-01 15.9994 0 + 946 WATR 139 HOH HT 1 4.17000000e-01 1.00800 0 947 WATR 139 HOH HT 1 4.17000000e-01 1.00800 0 - 948 WATR 139 HOH HT 1 4.17000000e-01 1.00800 0 - 949 WATR 140 HOH OT 70 -8.34000000e-01 15.9994 0 + 948 WATR 140 HOH OT 70 -8.34000000e-01 15.9994 0 + 949 WATR 140 HOH HT 1 4.17000000e-01 1.00800 0 950 WATR 140 HOH HT 1 4.17000000e-01 1.00800 0 - 951 WATR 140 HOH HT 1 4.17000000e-01 1.00800 0 - 952 WATR 141 HOH OT 70 -8.34000000e-01 15.9994 0 + 951 WATR 141 HOH OT 70 -8.34000000e-01 15.9994 0 + 952 WATR 141 HOH HT 1 4.17000000e-01 1.00800 0 953 WATR 141 HOH HT 1 4.17000000e-01 1.00800 0 - 954 WATR 141 HOH HT 1 4.17000000e-01 1.00800 0 - 955 WATR 142 HOH OT 70 -8.34000000e-01 15.9994 0 + 954 WATR 142 HOH OT 70 -8.34000000e-01 15.9994 0 + 955 WATR 142 HOH HT 1 4.17000000e-01 1.00800 0 956 WATR 142 HOH HT 1 4.17000000e-01 1.00800 0 - 957 WATR 142 HOH HT 1 4.17000000e-01 1.00800 0 - 958 SALT 5 ION SOD 90 1.00000000e+00 22.9897 0 - 959 WATR 143 HOH OT 70 -8.34000000e-01 15.9994 0 - 960 WATR 143 HOH HT 1 4.17000000e-01 1.00800 0 - 961 WATR 143 HOH HT 1 4.17000000e-01 1.00800 0 - 962 WATR 144 HOH OT 70 -8.34000000e-01 15.9994 0 - 963 WATR 144 HOH HT 1 4.17000000e-01 1.00800 0 - 964 WATR 144 HOH HT 1 4.17000000e-01 1.00800 0 - 965 WATR 145 HOH OT 70 -8.34000000e-01 15.9994 0 - 966 WATR 145 HOH HT 1 4.17000000e-01 1.00800 0 - 967 WATR 145 HOH HT 1 4.17000000e-01 1.00800 0 - 968 WATR 146 HOH OT 70 -8.34000000e-01 15.9994 0 - 969 WATR 146 HOH HT 1 4.17000000e-01 1.00800 0 - 970 WATR 146 HOH HT 1 4.17000000e-01 1.00800 0 - 971 WATR 147 HOH OT 70 -8.34000000e-01 15.9994 0 - 972 WATR 147 HOH HT 1 4.17000000e-01 1.00800 0 - 973 WATR 147 HOH HT 1 4.17000000e-01 1.00800 0 - 974 WATR 148 HOH OT 70 -8.34000000e-01 15.9994 0 - 975 WATR 148 HOH HT 1 4.17000000e-01 1.00800 0 - 976 WATR 148 HOH HT 1 4.17000000e-01 1.00800 0 - 977 WATR 149 HOH OT 70 -8.34000000e-01 15.9994 0 - 978 WATR 149 HOH HT 1 4.17000000e-01 1.00800 0 - 979 WATR 149 HOH HT 1 4.17000000e-01 1.00800 0 - 980 WATR 150 HOH OT 70 -8.34000000e-01 15.9994 0 - 981 WATR 150 HOH HT 1 4.17000000e-01 1.00800 0 - 982 WATR 150 HOH HT 1 4.17000000e-01 1.00800 0 - 983 WATR 151 HOH OT 70 -8.34000000e-01 15.9994 0 - 984 WATR 151 HOH HT 1 4.17000000e-01 1.00800 0 - 985 WATR 151 HOH HT 1 4.17000000e-01 1.00800 0 - 986 WATR 152 HOH OT 70 -8.34000000e-01 15.9994 0 + 957 WATR 143 HOH OT 70 -8.34000000e-01 15.9994 0 + 958 WATR 143 HOH HT 1 4.17000000e-01 1.00800 0 + 959 WATR 143 HOH HT 1 4.17000000e-01 1.00800 0 + 960 WATR 144 HOH OT 70 -8.34000000e-01 15.9994 0 + 961 WATR 144 HOH HT 1 4.17000000e-01 1.00800 0 + 962 WATR 144 HOH HT 1 4.17000000e-01 1.00800 0 + 963 WATR 145 HOH OT 70 -8.34000000e-01 15.9994 0 + 964 WATR 145 HOH HT 1 4.17000000e-01 1.00800 0 + 965 WATR 145 HOH HT 1 4.17000000e-01 1.00800 0 + 966 WATR 146 HOH OT 70 -8.34000000e-01 15.9994 0 + 967 WATR 146 HOH HT 1 4.17000000e-01 1.00800 0 + 968 WATR 146 HOH HT 1 4.17000000e-01 1.00800 0 + 969 WATR 147 HOH OT 70 -8.34000000e-01 15.9994 0 + 970 WATR 147 HOH HT 1 4.17000000e-01 1.00800 0 + 971 WATR 147 HOH HT 1 4.17000000e-01 1.00800 0 + 972 WATR 148 HOH OT 70 -8.34000000e-01 15.9994 0 + 973 WATR 148 HOH HT 1 4.17000000e-01 1.00800 0 + 974 WATR 148 HOH HT 1 4.17000000e-01 1.00800 0 + 975 WATR 149 HOH OT 70 -8.34000000e-01 15.9994 0 + 976 WATR 149 HOH HT 1 4.17000000e-01 1.00800 0 + 977 WATR 149 HOH HT 1 4.17000000e-01 1.00800 0 + 978 WATR 150 HOH OT 70 -8.34000000e-01 15.9994 0 + 979 WATR 150 HOH HT 1 4.17000000e-01 1.00800 0 + 980 WATR 150 HOH HT 1 4.17000000e-01 1.00800 0 + 981 WATR 151 HOH OT 70 -8.34000000e-01 15.9994 0 + 982 WATR 151 HOH HT 1 4.17000000e-01 1.00800 0 + 983 WATR 151 HOH HT 1 4.17000000e-01 1.00800 0 + 984 SALT 4 ION SOD 90 1.00000000e+00 22.9897 0 + 985 WATR 152 HOH OT 70 -8.34000000e-01 15.9994 0 + 986 WATR 152 HOH HT 1 4.17000000e-01 1.00800 0 987 WATR 152 HOH HT 1 4.17000000e-01 1.00800 0 - 988 WATR 152 HOH HT 1 4.17000000e-01 1.00800 0 - 989 WATR 153 HOH OT 70 -8.34000000e-01 15.9994 0 + 988 WATR 153 HOH OT 70 -8.34000000e-01 15.9994 0 + 989 WATR 153 HOH HT 1 4.17000000e-01 1.00800 0 990 WATR 153 HOH HT 1 4.17000000e-01 1.00800 0 - 991 WATR 153 HOH HT 1 4.17000000e-01 1.00800 0 + 991 SALT 5 ION SOD 90 1.00000000e+00 22.9897 0 992 WATR 154 HOH OT 70 -8.34000000e-01 15.9994 0 993 WATR 154 HOH HT 1 4.17000000e-01 1.00800 0 994 WATR 154 HOH HT 1 4.17000000e-01 1.00800 0 @@ -1041,64 +1041,64 @@ PSF 1034 WATR 168 HOH OT 70 -8.34000000e-01 15.9994 0 1035 WATR 168 HOH HT 1 4.17000000e-01 1.00800 0 1036 WATR 168 HOH HT 1 4.17000000e-01 1.00800 0 - 1037 SALT 6 ION SOD 90 1.00000000e+00 22.9897 0 - 1038 WATR 169 HOH OT 70 -8.34000000e-01 15.9994 0 + 1037 WATR 169 HOH OT 70 -8.34000000e-01 15.9994 0 + 1038 WATR 169 HOH HT 1 4.17000000e-01 1.00800 0 1039 WATR 169 HOH HT 1 4.17000000e-01 1.00800 0 - 1040 WATR 169 HOH HT 1 4.17000000e-01 1.00800 0 - 1041 WATR 170 HOH OT 70 -8.34000000e-01 15.9994 0 + 1040 WATR 170 HOH OT 70 -8.34000000e-01 15.9994 0 + 1041 WATR 170 HOH HT 1 4.17000000e-01 1.00800 0 1042 WATR 170 HOH HT 1 4.17000000e-01 1.00800 0 - 1043 WATR 170 HOH HT 1 4.17000000e-01 1.00800 0 - 1044 WATR 171 HOH OT 70 -8.34000000e-01 15.9994 0 + 1043 WATR 171 HOH OT 70 -8.34000000e-01 15.9994 0 + 1044 WATR 171 HOH HT 1 4.17000000e-01 1.00800 0 1045 WATR 171 HOH HT 1 4.17000000e-01 1.00800 0 - 1046 WATR 171 HOH HT 1 4.17000000e-01 1.00800 0 - 1047 WATR 172 HOH OT 70 -8.34000000e-01 15.9994 0 + 1046 WATR 172 HOH OT 70 -8.34000000e-01 15.9994 0 + 1047 WATR 172 HOH HT 1 4.17000000e-01 1.00800 0 1048 WATR 172 HOH HT 1 4.17000000e-01 1.00800 0 - 1049 WATR 172 HOH HT 1 4.17000000e-01 1.00800 0 - 1050 WATR 173 HOH OT 70 -8.34000000e-01 15.9994 0 + 1049 WATR 173 HOH OT 70 -8.34000000e-01 15.9994 0 + 1050 WATR 173 HOH HT 1 4.17000000e-01 1.00800 0 1051 WATR 173 HOH HT 1 4.17000000e-01 1.00800 0 - 1052 WATR 173 HOH HT 1 4.17000000e-01 1.00800 0 - 1053 WATR 174 HOH OT 70 -8.34000000e-01 15.9994 0 + 1052 WATR 174 HOH OT 70 -8.34000000e-01 15.9994 0 + 1053 WATR 174 HOH HT 1 4.17000000e-01 1.00800 0 1054 WATR 174 HOH HT 1 4.17000000e-01 1.00800 0 - 1055 WATR 174 HOH HT 1 4.17000000e-01 1.00800 0 - 1056 WATR 175 HOH OT 70 -8.34000000e-01 15.9994 0 + 1055 WATR 175 HOH OT 70 -8.34000000e-01 15.9994 0 + 1056 WATR 175 HOH HT 1 4.17000000e-01 1.00800 0 1057 WATR 175 HOH HT 1 4.17000000e-01 1.00800 0 - 1058 WATR 175 HOH HT 1 4.17000000e-01 1.00800 0 - 1059 WATR 176 HOH OT 70 -8.34000000e-01 15.9994 0 + 1058 WATR 176 HOH OT 70 -8.34000000e-01 15.9994 0 + 1059 WATR 176 HOH HT 1 4.17000000e-01 1.00800 0 1060 WATR 176 HOH HT 1 4.17000000e-01 1.00800 0 - 1061 WATR 176 HOH HT 1 4.17000000e-01 1.00800 0 - 1062 WATR 177 HOH OT 70 -8.34000000e-01 15.9994 0 + 1061 WATR 177 HOH OT 70 -8.34000000e-01 15.9994 0 + 1062 WATR 177 HOH HT 1 4.17000000e-01 1.00800 0 1063 WATR 177 HOH HT 1 4.17000000e-01 1.00800 0 - 1064 WATR 177 HOH HT 1 4.17000000e-01 1.00800 0 - 1065 WATR 178 HOH OT 70 -8.34000000e-01 15.9994 0 + 1064 WATR 178 HOH OT 70 -8.34000000e-01 15.9994 0 + 1065 WATR 178 HOH HT 1 4.17000000e-01 1.00800 0 1066 WATR 178 HOH HT 1 4.17000000e-01 1.00800 0 - 1067 WATR 178 HOH HT 1 4.17000000e-01 1.00800 0 - 1068 WATR 179 HOH OT 70 -8.34000000e-01 15.9994 0 + 1067 WATR 179 HOH OT 70 -8.34000000e-01 15.9994 0 + 1068 WATR 179 HOH HT 1 4.17000000e-01 1.00800 0 1069 WATR 179 HOH HT 1 4.17000000e-01 1.00800 0 - 1070 WATR 179 HOH HT 1 4.17000000e-01 1.00800 0 - 1071 WATR 180 HOH OT 70 -8.34000000e-01 15.9994 0 + 1070 WATR 180 HOH OT 70 -8.34000000e-01 15.9994 0 + 1071 WATR 180 HOH HT 1 4.17000000e-01 1.00800 0 1072 WATR 180 HOH HT 1 4.17000000e-01 1.00800 0 - 1073 WATR 180 HOH HT 1 4.17000000e-01 1.00800 0 - 1074 WATR 181 HOH OT 70 -8.34000000e-01 15.9994 0 + 1073 WATR 181 HOH OT 70 -8.34000000e-01 15.9994 0 + 1074 WATR 181 HOH HT 1 4.17000000e-01 1.00800 0 1075 WATR 181 HOH HT 1 4.17000000e-01 1.00800 0 - 1076 WATR 181 HOH HT 1 4.17000000e-01 1.00800 0 - 1077 WATR 182 HOH OT 70 -8.34000000e-01 15.9994 0 + 1076 WATR 182 HOH OT 70 -8.34000000e-01 15.9994 0 + 1077 WATR 182 HOH HT 1 4.17000000e-01 1.00800 0 1078 WATR 182 HOH HT 1 4.17000000e-01 1.00800 0 - 1079 WATR 182 HOH HT 1 4.17000000e-01 1.00800 0 - 1080 WATR 183 HOH OT 70 -8.34000000e-01 15.9994 0 + 1079 WATR 183 HOH OT 70 -8.34000000e-01 15.9994 0 + 1080 WATR 183 HOH HT 1 4.17000000e-01 1.00800 0 1081 WATR 183 HOH HT 1 4.17000000e-01 1.00800 0 - 1082 WATR 183 HOH HT 1 4.17000000e-01 1.00800 0 - 1083 WATR 184 HOH OT 70 -8.34000000e-01 15.9994 0 + 1082 WATR 184 HOH OT 70 -8.34000000e-01 15.9994 0 + 1083 WATR 184 HOH HT 1 4.17000000e-01 1.00800 0 1084 WATR 184 HOH HT 1 4.17000000e-01 1.00800 0 - 1085 WATR 184 HOH HT 1 4.17000000e-01 1.00800 0 - 1086 WATR 185 HOH OT 70 -8.34000000e-01 15.9994 0 + 1085 WATR 185 HOH OT 70 -8.34000000e-01 15.9994 0 + 1086 WATR 185 HOH HT 1 4.17000000e-01 1.00800 0 1087 WATR 185 HOH HT 1 4.17000000e-01 1.00800 0 - 1088 WATR 185 HOH HT 1 4.17000000e-01 1.00800 0 - 1089 WATR 186 HOH OT 70 -8.34000000e-01 15.9994 0 + 1088 WATR 186 HOH OT 70 -8.34000000e-01 15.9994 0 + 1089 WATR 186 HOH HT 1 4.17000000e-01 1.00800 0 1090 WATR 186 HOH HT 1 4.17000000e-01 1.00800 0 - 1091 WATR 186 HOH HT 1 4.17000000e-01 1.00800 0 - 1092 WATR 187 HOH OT 70 -8.34000000e-01 15.9994 0 + 1091 WATR 187 HOH OT 70 -8.34000000e-01 15.9994 0 + 1092 WATR 187 HOH HT 1 4.17000000e-01 1.00800 0 1093 WATR 187 HOH HT 1 4.17000000e-01 1.00800 0 - 1094 WATR 187 HOH HT 1 4.17000000e-01 1.00800 0 + 1094 SALT 6 ION SOD 90 1.00000000e+00 22.9897 0 1095 WATR 188 HOH OT 70 -8.34000000e-01 15.9994 0 1096 WATR 188 HOH HT 1 4.17000000e-01 1.00800 0 1097 WATR 188 HOH HT 1 4.17000000e-01 1.00800 0 @@ -1129,468 +1129,468 @@ PSF 1122 WATR 197 HOH OT 70 -8.34000000e-01 15.9994 0 1123 WATR 197 HOH HT 1 4.17000000e-01 1.00800 0 1124 WATR 197 HOH HT 1 4.17000000e-01 1.00800 0 - 1125 WATR 198 HOH OT 70 -8.34000000e-01 15.9994 0 - 1126 WATR 198 HOH HT 1 4.17000000e-01 1.00800 0 + 1125 SALT 7 ION SOD 90 1.00000000e+00 22.9897 0 + 1126 WATR 198 HOH OT 70 -8.34000000e-01 15.9994 0 1127 WATR 198 HOH HT 1 4.17000000e-01 1.00800 0 - 1128 WATR 199 HOH OT 70 -8.34000000e-01 15.9994 0 - 1129 WATR 199 HOH HT 1 4.17000000e-01 1.00800 0 + 1128 WATR 198 HOH HT 1 4.17000000e-01 1.00800 0 + 1129 WATR 199 HOH OT 70 -8.34000000e-01 15.9994 0 1130 WATR 199 HOH HT 1 4.17000000e-01 1.00800 0 - 1131 WATR 200 HOH OT 70 -8.34000000e-01 15.9994 0 - 1132 WATR 200 HOH HT 1 4.17000000e-01 1.00800 0 + 1131 WATR 199 HOH HT 1 4.17000000e-01 1.00800 0 + 1132 WATR 200 HOH OT 70 -8.34000000e-01 15.9994 0 1133 WATR 200 HOH HT 1 4.17000000e-01 1.00800 0 - 1134 WATR 201 HOH OT 70 -8.34000000e-01 15.9994 0 - 1135 WATR 201 HOH HT 1 4.17000000e-01 1.00800 0 + 1134 WATR 200 HOH HT 1 4.17000000e-01 1.00800 0 + 1135 WATR 201 HOH OT 70 -8.34000000e-01 15.9994 0 1136 WATR 201 HOH HT 1 4.17000000e-01 1.00800 0 - 1137 WATR 202 HOH OT 70 -8.34000000e-01 15.9994 0 - 1138 WATR 202 HOH HT 1 4.17000000e-01 1.00800 0 + 1137 WATR 201 HOH HT 1 4.17000000e-01 1.00800 0 + 1138 WATR 202 HOH OT 70 -8.34000000e-01 15.9994 0 1139 WATR 202 HOH HT 1 4.17000000e-01 1.00800 0 - 1140 WATR 203 HOH OT 70 -8.34000000e-01 15.9994 0 - 1141 WATR 203 HOH HT 1 4.17000000e-01 1.00800 0 + 1140 WATR 202 HOH HT 1 4.17000000e-01 1.00800 0 + 1141 WATR 203 HOH OT 70 -8.34000000e-01 15.9994 0 1142 WATR 203 HOH HT 1 4.17000000e-01 1.00800 0 - 1143 WATR 204 HOH OT 70 -8.34000000e-01 15.9994 0 - 1144 WATR 204 HOH HT 1 4.17000000e-01 1.00800 0 + 1143 WATR 203 HOH HT 1 4.17000000e-01 1.00800 0 + 1144 WATR 204 HOH OT 70 -8.34000000e-01 15.9994 0 1145 WATR 204 HOH HT 1 4.17000000e-01 1.00800 0 - 1146 WATR 205 HOH OT 70 -8.34000000e-01 15.9994 0 - 1147 WATR 205 HOH HT 1 4.17000000e-01 1.00800 0 + 1146 WATR 204 HOH HT 1 4.17000000e-01 1.00800 0 + 1147 WATR 205 HOH OT 70 -8.34000000e-01 15.9994 0 1148 WATR 205 HOH HT 1 4.17000000e-01 1.00800 0 - 1149 WATR 206 HOH OT 70 -8.34000000e-01 15.9994 0 - 1150 WATR 206 HOH HT 1 4.17000000e-01 1.00800 0 + 1149 WATR 205 HOH HT 1 4.17000000e-01 1.00800 0 + 1150 WATR 206 HOH OT 70 -8.34000000e-01 15.9994 0 1151 WATR 206 HOH HT 1 4.17000000e-01 1.00800 0 - 1152 WATR 207 HOH OT 70 -8.34000000e-01 15.9994 0 - 1153 WATR 207 HOH HT 1 4.17000000e-01 1.00800 0 + 1152 WATR 206 HOH HT 1 4.17000000e-01 1.00800 0 + 1153 WATR 207 HOH OT 70 -8.34000000e-01 15.9994 0 1154 WATR 207 HOH HT 1 4.17000000e-01 1.00800 0 - 1155 WATR 208 HOH OT 70 -8.34000000e-01 15.9994 0 - 1156 WATR 208 HOH HT 1 4.17000000e-01 1.00800 0 + 1155 WATR 207 HOH HT 1 4.17000000e-01 1.00800 0 + 1156 WATR 208 HOH OT 70 -8.34000000e-01 15.9994 0 1157 WATR 208 HOH HT 1 4.17000000e-01 1.00800 0 - 1158 WATR 209 HOH OT 70 -8.34000000e-01 15.9994 0 - 1159 WATR 209 HOH HT 1 4.17000000e-01 1.00800 0 + 1158 WATR 208 HOH HT 1 4.17000000e-01 1.00800 0 + 1159 WATR 209 HOH OT 70 -8.34000000e-01 15.9994 0 1160 WATR 209 HOH HT 1 4.17000000e-01 1.00800 0 - 1161 WATR 210 HOH OT 70 -8.34000000e-01 15.9994 0 - 1162 WATR 210 HOH HT 1 4.17000000e-01 1.00800 0 + 1161 WATR 209 HOH HT 1 4.17000000e-01 1.00800 0 + 1162 WATR 210 HOH OT 70 -8.34000000e-01 15.9994 0 1163 WATR 210 HOH HT 1 4.17000000e-01 1.00800 0 - 1164 WATR 211 HOH OT 70 -8.34000000e-01 15.9994 0 - 1165 WATR 211 HOH HT 1 4.17000000e-01 1.00800 0 + 1164 WATR 210 HOH HT 1 4.17000000e-01 1.00800 0 + 1165 WATR 211 HOH OT 70 -8.34000000e-01 15.9994 0 1166 WATR 211 HOH HT 1 4.17000000e-01 1.00800 0 - 1167 WATR 212 HOH OT 70 -8.34000000e-01 15.9994 0 - 1168 WATR 212 HOH HT 1 4.17000000e-01 1.00800 0 + 1167 WATR 211 HOH HT 1 4.17000000e-01 1.00800 0 + 1168 WATR 212 HOH OT 70 -8.34000000e-01 15.9994 0 1169 WATR 212 HOH HT 1 4.17000000e-01 1.00800 0 - 1170 WATR 213 HOH OT 70 -8.34000000e-01 15.9994 0 - 1171 WATR 213 HOH HT 1 4.17000000e-01 1.00800 0 + 1170 WATR 212 HOH HT 1 4.17000000e-01 1.00800 0 + 1171 WATR 213 HOH OT 70 -8.34000000e-01 15.9994 0 1172 WATR 213 HOH HT 1 4.17000000e-01 1.00800 0 - 1173 WATR 214 HOH OT 70 -8.34000000e-01 15.9994 0 - 1174 WATR 214 HOH HT 1 4.17000000e-01 1.00800 0 + 1173 WATR 213 HOH HT 1 4.17000000e-01 1.00800 0 + 1174 WATR 214 HOH OT 70 -8.34000000e-01 15.9994 0 1175 WATR 214 HOH HT 1 4.17000000e-01 1.00800 0 - 1176 WATR 215 HOH OT 70 -8.34000000e-01 15.9994 0 - 1177 WATR 215 HOH HT 1 4.17000000e-01 1.00800 0 + 1176 WATR 214 HOH HT 1 4.17000000e-01 1.00800 0 + 1177 WATR 215 HOH OT 70 -8.34000000e-01 15.9994 0 1178 WATR 215 HOH HT 1 4.17000000e-01 1.00800 0 - 1179 WATR 216 HOH OT 70 -8.34000000e-01 15.9994 0 - 1180 WATR 216 HOH HT 1 4.17000000e-01 1.00800 0 + 1179 WATR 215 HOH HT 1 4.17000000e-01 1.00800 0 + 1180 WATR 216 HOH OT 70 -8.34000000e-01 15.9994 0 1181 WATR 216 HOH HT 1 4.17000000e-01 1.00800 0 - 1182 WATR 217 HOH OT 70 -8.34000000e-01 15.9994 0 - 1183 WATR 217 HOH HT 1 4.17000000e-01 1.00800 0 + 1182 WATR 216 HOH HT 1 4.17000000e-01 1.00800 0 + 1183 WATR 217 HOH OT 70 -8.34000000e-01 15.9994 0 1184 WATR 217 HOH HT 1 4.17000000e-01 1.00800 0 - 1185 WATR 218 HOH OT 70 -8.34000000e-01 15.9994 0 - 1186 WATR 218 HOH HT 1 4.17000000e-01 1.00800 0 + 1185 WATR 217 HOH HT 1 4.17000000e-01 1.00800 0 + 1186 WATR 218 HOH OT 70 -8.34000000e-01 15.9994 0 1187 WATR 218 HOH HT 1 4.17000000e-01 1.00800 0 - 1188 WATR 219 HOH OT 70 -8.34000000e-01 15.9994 0 - 1189 WATR 219 HOH HT 1 4.17000000e-01 1.00800 0 + 1188 WATR 218 HOH HT 1 4.17000000e-01 1.00800 0 + 1189 WATR 219 HOH OT 70 -8.34000000e-01 15.9994 0 1190 WATR 219 HOH HT 1 4.17000000e-01 1.00800 0 - 1191 WATR 220 HOH OT 70 -8.34000000e-01 15.9994 0 - 1192 WATR 220 HOH HT 1 4.17000000e-01 1.00800 0 + 1191 WATR 219 HOH HT 1 4.17000000e-01 1.00800 0 + 1192 WATR 220 HOH OT 70 -8.34000000e-01 15.9994 0 1193 WATR 220 HOH HT 1 4.17000000e-01 1.00800 0 - 1194 WATR 221 HOH OT 70 -8.34000000e-01 15.9994 0 - 1195 WATR 221 HOH HT 1 4.17000000e-01 1.00800 0 + 1194 WATR 220 HOH HT 1 4.17000000e-01 1.00800 0 + 1195 WATR 221 HOH OT 70 -8.34000000e-01 15.9994 0 1196 WATR 221 HOH HT 1 4.17000000e-01 1.00800 0 - 1197 WATR 222 HOH OT 70 -8.34000000e-01 15.9994 0 - 1198 WATR 222 HOH HT 1 4.17000000e-01 1.00800 0 + 1197 WATR 221 HOH HT 1 4.17000000e-01 1.00800 0 + 1198 WATR 222 HOH OT 70 -8.34000000e-01 15.9994 0 1199 WATR 222 HOH HT 1 4.17000000e-01 1.00800 0 - 1200 WATR 223 HOH OT 70 -8.34000000e-01 15.9994 0 - 1201 WATR 223 HOH HT 1 4.17000000e-01 1.00800 0 + 1200 WATR 222 HOH HT 1 4.17000000e-01 1.00800 0 + 1201 WATR 223 HOH OT 70 -8.34000000e-01 15.9994 0 1202 WATR 223 HOH HT 1 4.17000000e-01 1.00800 0 - 1203 WATR 224 HOH OT 70 -8.34000000e-01 15.9994 0 - 1204 WATR 224 HOH HT 1 4.17000000e-01 1.00800 0 - 1205 WATR 224 HOH HT 1 4.17000000e-01 1.00800 0 - 1206 WATR 225 HOH OT 70 -8.34000000e-01 15.9994 0 - 1207 WATR 225 HOH HT 1 4.17000000e-01 1.00800 0 - 1208 WATR 225 HOH HT 1 4.17000000e-01 1.00800 0 - 1209 WATR 226 HOH OT 70 -8.34000000e-01 15.9994 0 - 1210 WATR 226 HOH HT 1 4.17000000e-01 1.00800 0 - 1211 WATR 226 HOH HT 1 4.17000000e-01 1.00800 0 - 1212 WATR 227 HOH OT 70 -8.34000000e-01 15.9994 0 - 1213 WATR 227 HOH HT 1 4.17000000e-01 1.00800 0 - 1214 WATR 227 HOH HT 1 4.17000000e-01 1.00800 0 - 1215 WATR 228 HOH OT 70 -8.34000000e-01 15.9994 0 - 1216 WATR 228 HOH HT 1 4.17000000e-01 1.00800 0 - 1217 WATR 228 HOH HT 1 4.17000000e-01 1.00800 0 - 1218 WATR 229 HOH OT 70 -8.34000000e-01 15.9994 0 - 1219 WATR 229 HOH HT 1 4.17000000e-01 1.00800 0 - 1220 WATR 229 HOH HT 1 4.17000000e-01 1.00800 0 - 1221 WATR 230 HOH OT 70 -8.34000000e-01 15.9994 0 - 1222 WATR 230 HOH HT 1 4.17000000e-01 1.00800 0 - 1223 WATR 230 HOH HT 1 4.17000000e-01 1.00800 0 - 1224 WATR 231 HOH OT 70 -8.34000000e-01 15.9994 0 - 1225 WATR 231 HOH HT 1 4.17000000e-01 1.00800 0 - 1226 WATR 231 HOH HT 1 4.17000000e-01 1.00800 0 - 1227 WATR 232 HOH OT 70 -8.34000000e-01 15.9994 0 - 1228 WATR 232 HOH HT 1 4.17000000e-01 1.00800 0 - 1229 WATR 232 HOH HT 1 4.17000000e-01 1.00800 0 - 1230 WATR 233 HOH OT 70 -8.34000000e-01 15.9994 0 - 1231 WATR 233 HOH HT 1 4.17000000e-01 1.00800 0 - 1232 WATR 233 HOH HT 1 4.17000000e-01 1.00800 0 - 1233 WATR 234 HOH OT 70 -8.34000000e-01 15.9994 0 - 1234 WATR 234 HOH HT 1 4.17000000e-01 1.00800 0 - 1235 WATR 234 HOH HT 1 4.17000000e-01 1.00800 0 - 1236 WATR 235 HOH OT 70 -8.34000000e-01 15.9994 0 - 1237 WATR 235 HOH HT 1 4.17000000e-01 1.00800 0 - 1238 WATR 235 HOH HT 1 4.17000000e-01 1.00800 0 - 1239 WATR 236 HOH OT 70 -8.34000000e-01 15.9994 0 - 1240 WATR 236 HOH HT 1 4.17000000e-01 1.00800 0 - 1241 WATR 236 HOH HT 1 4.17000000e-01 1.00800 0 - 1242 WATR 237 HOH OT 70 -8.34000000e-01 15.9994 0 - 1243 WATR 237 HOH HT 1 4.17000000e-01 1.00800 0 - 1244 WATR 237 HOH HT 1 4.17000000e-01 1.00800 0 - 1245 WATR 238 HOH OT 70 -8.34000000e-01 15.9994 0 - 1246 WATR 238 HOH HT 1 4.17000000e-01 1.00800 0 - 1247 WATR 238 HOH HT 1 4.17000000e-01 1.00800 0 - 1248 WATR 239 HOH OT 70 -8.34000000e-01 15.9994 0 - 1249 WATR 239 HOH HT 1 4.17000000e-01 1.00800 0 - 1250 WATR 239 HOH HT 1 4.17000000e-01 1.00800 0 - 1251 WATR 240 HOH OT 70 -8.34000000e-01 15.9994 0 - 1252 WATR 240 HOH HT 1 4.17000000e-01 1.00800 0 - 1253 WATR 240 HOH HT 1 4.17000000e-01 1.00800 0 - 1254 WATR 241 HOH OT 70 -8.34000000e-01 15.9994 0 - 1255 WATR 241 HOH HT 1 4.17000000e-01 1.00800 0 - 1256 WATR 241 HOH HT 1 4.17000000e-01 1.00800 0 - 1257 WATR 242 HOH OT 70 -8.34000000e-01 15.9994 0 - 1258 WATR 242 HOH HT 1 4.17000000e-01 1.00800 0 - 1259 WATR 242 HOH HT 1 4.17000000e-01 1.00800 0 - 1260 SALT 7 ION SOD 90 1.00000000e+00 22.9897 0 - 1261 WATR 243 HOH OT 70 -8.34000000e-01 15.9994 0 - 1262 WATR 243 HOH HT 1 4.17000000e-01 1.00800 0 - 1263 WATR 243 HOH HT 1 4.17000000e-01 1.00800 0 - 1264 WATR 244 HOH OT 70 -8.34000000e-01 15.9994 0 - 1265 WATR 244 HOH HT 1 4.17000000e-01 1.00800 0 - 1266 WATR 244 HOH HT 1 4.17000000e-01 1.00800 0 - 1267 WATR 245 HOH OT 70 -8.34000000e-01 15.9994 0 - 1268 WATR 245 HOH HT 1 4.17000000e-01 1.00800 0 - 1269 WATR 245 HOH HT 1 4.17000000e-01 1.00800 0 - 1270 WATR 246 HOH OT 70 -8.34000000e-01 15.9994 0 - 1271 WATR 246 HOH HT 1 4.17000000e-01 1.00800 0 - 1272 WATR 246 HOH HT 1 4.17000000e-01 1.00800 0 - 1273 WATR 247 HOH OT 70 -8.34000000e-01 15.9994 0 - 1274 WATR 247 HOH HT 1 4.17000000e-01 1.00800 0 - 1275 WATR 247 HOH HT 1 4.17000000e-01 1.00800 0 - 1276 WATR 248 HOH OT 70 -8.34000000e-01 15.9994 0 - 1277 WATR 248 HOH HT 1 4.17000000e-01 1.00800 0 - 1278 WATR 248 HOH HT 1 4.17000000e-01 1.00800 0 - 1279 WATR 249 HOH OT 70 -8.34000000e-01 15.9994 0 - 1280 WATR 249 HOH HT 1 4.17000000e-01 1.00800 0 - 1281 WATR 249 HOH HT 1 4.17000000e-01 1.00800 0 - 1282 WATR 250 HOH OT 70 -8.34000000e-01 15.9994 0 - 1283 WATR 250 HOH HT 1 4.17000000e-01 1.00800 0 - 1284 WATR 250 HOH HT 1 4.17000000e-01 1.00800 0 - 1285 WATR 251 HOH OT 70 -8.34000000e-01 15.9994 0 - 1286 WATR 251 HOH HT 1 4.17000000e-01 1.00800 0 - 1287 WATR 251 HOH HT 1 4.17000000e-01 1.00800 0 - 1288 WATR 252 HOH OT 70 -8.34000000e-01 15.9994 0 - 1289 WATR 252 HOH HT 1 4.17000000e-01 1.00800 0 - 1290 WATR 252 HOH HT 1 4.17000000e-01 1.00800 0 - 1291 WATR 253 HOH OT 70 -8.34000000e-01 15.9994 0 - 1292 WATR 253 HOH HT 1 4.17000000e-01 1.00800 0 - 1293 WATR 253 HOH HT 1 4.17000000e-01 1.00800 0 - 1294 WATR 254 HOH OT 70 -8.34000000e-01 15.9994 0 - 1295 WATR 254 HOH HT 1 4.17000000e-01 1.00800 0 - 1296 WATR 254 HOH HT 1 4.17000000e-01 1.00800 0 - 1297 WATR 255 HOH OT 70 -8.34000000e-01 15.9994 0 - 1298 WATR 255 HOH HT 1 4.17000000e-01 1.00800 0 - 1299 WATR 255 HOH HT 1 4.17000000e-01 1.00800 0 - 1300 WATR 256 HOH OT 70 -8.34000000e-01 15.9994 0 - 1301 WATR 256 HOH HT 1 4.17000000e-01 1.00800 0 - 1302 WATR 256 HOH HT 1 4.17000000e-01 1.00800 0 - 1303 WATR 257 HOH OT 70 -8.34000000e-01 15.9994 0 - 1304 WATR 257 HOH HT 1 4.17000000e-01 1.00800 0 - 1305 WATR 257 HOH HT 1 4.17000000e-01 1.00800 0 - 1306 WATR 258 HOH OT 70 -8.34000000e-01 15.9994 0 - 1307 WATR 258 HOH HT 1 4.17000000e-01 1.00800 0 - 1308 WATR 258 HOH HT 1 4.17000000e-01 1.00800 0 - 1309 WATR 259 HOH OT 70 -8.34000000e-01 15.9994 0 - 1310 WATR 259 HOH HT 1 4.17000000e-01 1.00800 0 - 1311 WATR 259 HOH HT 1 4.17000000e-01 1.00800 0 - 1312 SALT 8 ION SOD 90 1.00000000e+00 22.9897 0 - 1313 WATR 260 HOH OT 70 -8.34000000e-01 15.9994 0 - 1314 WATR 260 HOH HT 1 4.17000000e-01 1.00800 0 + 1203 WATR 223 HOH HT 1 4.17000000e-01 1.00800 0 + 1204 SALT 8 ION SOD 90 1.00000000e+00 22.9897 0 + 1205 WATR 224 HOH OT 70 -8.34000000e-01 15.9994 0 + 1206 WATR 224 HOH HT 1 4.17000000e-01 1.00800 0 + 1207 WATR 224 HOH HT 1 4.17000000e-01 1.00800 0 + 1208 WATR 225 HOH OT 70 -8.34000000e-01 15.9994 0 + 1209 WATR 225 HOH HT 1 4.17000000e-01 1.00800 0 + 1210 WATR 225 HOH HT 1 4.17000000e-01 1.00800 0 + 1211 WATR 226 HOH OT 70 -8.34000000e-01 15.9994 0 + 1212 WATR 226 HOH HT 1 4.17000000e-01 1.00800 0 + 1213 WATR 226 HOH HT 1 4.17000000e-01 1.00800 0 + 1214 WATR 227 HOH OT 70 -8.34000000e-01 15.9994 0 + 1215 WATR 227 HOH HT 1 4.17000000e-01 1.00800 0 + 1216 WATR 227 HOH HT 1 4.17000000e-01 1.00800 0 + 1217 SALT 9 ION SOD 90 1.00000000e+00 22.9897 0 + 1218 WATR 228 HOH OT 70 -8.34000000e-01 15.9994 0 + 1219 WATR 228 HOH HT 1 4.17000000e-01 1.00800 0 + 1220 WATR 228 HOH HT 1 4.17000000e-01 1.00800 0 + 1221 WATR 229 HOH OT 70 -8.34000000e-01 15.9994 0 + 1222 WATR 229 HOH HT 1 4.17000000e-01 1.00800 0 + 1223 WATR 229 HOH HT 1 4.17000000e-01 1.00800 0 + 1224 WATR 230 HOH OT 70 -8.34000000e-01 15.9994 0 + 1225 WATR 230 HOH HT 1 4.17000000e-01 1.00800 0 + 1226 WATR 230 HOH HT 1 4.17000000e-01 1.00800 0 + 1227 WATR 231 HOH OT 70 -8.34000000e-01 15.9994 0 + 1228 WATR 231 HOH HT 1 4.17000000e-01 1.00800 0 + 1229 WATR 231 HOH HT 1 4.17000000e-01 1.00800 0 + 1230 WATR 232 HOH OT 70 -8.34000000e-01 15.9994 0 + 1231 WATR 232 HOH HT 1 4.17000000e-01 1.00800 0 + 1232 WATR 232 HOH HT 1 4.17000000e-01 1.00800 0 + 1233 WATR 233 HOH OT 70 -8.34000000e-01 15.9994 0 + 1234 WATR 233 HOH HT 1 4.17000000e-01 1.00800 0 + 1235 WATR 233 HOH HT 1 4.17000000e-01 1.00800 0 + 1236 WATR 234 HOH OT 70 -8.34000000e-01 15.9994 0 + 1237 WATR 234 HOH HT 1 4.17000000e-01 1.00800 0 + 1238 WATR 234 HOH HT 1 4.17000000e-01 1.00800 0 + 1239 WATR 235 HOH OT 70 -8.34000000e-01 15.9994 0 + 1240 WATR 235 HOH HT 1 4.17000000e-01 1.00800 0 + 1241 WATR 235 HOH HT 1 4.17000000e-01 1.00800 0 + 1242 WATR 236 HOH OT 70 -8.34000000e-01 15.9994 0 + 1243 WATR 236 HOH HT 1 4.17000000e-01 1.00800 0 + 1244 WATR 236 HOH HT 1 4.17000000e-01 1.00800 0 + 1245 WATR 237 HOH OT 70 -8.34000000e-01 15.9994 0 + 1246 WATR 237 HOH HT 1 4.17000000e-01 1.00800 0 + 1247 WATR 237 HOH HT 1 4.17000000e-01 1.00800 0 + 1248 WATR 238 HOH OT 70 -8.34000000e-01 15.9994 0 + 1249 WATR 238 HOH HT 1 4.17000000e-01 1.00800 0 + 1250 WATR 238 HOH HT 1 4.17000000e-01 1.00800 0 + 1251 WATR 239 HOH OT 70 -8.34000000e-01 15.9994 0 + 1252 WATR 239 HOH HT 1 4.17000000e-01 1.00800 0 + 1253 WATR 239 HOH HT 1 4.17000000e-01 1.00800 0 + 1254 WATR 240 HOH OT 70 -8.34000000e-01 15.9994 0 + 1255 WATR 240 HOH HT 1 4.17000000e-01 1.00800 0 + 1256 WATR 240 HOH HT 1 4.17000000e-01 1.00800 0 + 1257 WATR 241 HOH OT 70 -8.34000000e-01 15.9994 0 + 1258 WATR 241 HOH HT 1 4.17000000e-01 1.00800 0 + 1259 WATR 241 HOH HT 1 4.17000000e-01 1.00800 0 + 1260 WATR 242 HOH OT 70 -8.34000000e-01 15.9994 0 + 1261 WATR 242 HOH HT 1 4.17000000e-01 1.00800 0 + 1262 WATR 242 HOH HT 1 4.17000000e-01 1.00800 0 + 1263 WATR 243 HOH OT 70 -8.34000000e-01 15.9994 0 + 1264 WATR 243 HOH HT 1 4.17000000e-01 1.00800 0 + 1265 WATR 243 HOH HT 1 4.17000000e-01 1.00800 0 + 1266 WATR 244 HOH OT 70 -8.34000000e-01 15.9994 0 + 1267 WATR 244 HOH HT 1 4.17000000e-01 1.00800 0 + 1268 WATR 244 HOH HT 1 4.17000000e-01 1.00800 0 + 1269 WATR 245 HOH OT 70 -8.34000000e-01 15.9994 0 + 1270 WATR 245 HOH HT 1 4.17000000e-01 1.00800 0 + 1271 WATR 245 HOH HT 1 4.17000000e-01 1.00800 0 + 1272 WATR 246 HOH OT 70 -8.34000000e-01 15.9994 0 + 1273 WATR 246 HOH HT 1 4.17000000e-01 1.00800 0 + 1274 WATR 246 HOH HT 1 4.17000000e-01 1.00800 0 + 1275 WATR 247 HOH OT 70 -8.34000000e-01 15.9994 0 + 1276 WATR 247 HOH HT 1 4.17000000e-01 1.00800 0 + 1277 WATR 247 HOH HT 1 4.17000000e-01 1.00800 0 + 1278 WATR 248 HOH OT 70 -8.34000000e-01 15.9994 0 + 1279 WATR 248 HOH HT 1 4.17000000e-01 1.00800 0 + 1280 WATR 248 HOH HT 1 4.17000000e-01 1.00800 0 + 1281 WATR 249 HOH OT 70 -8.34000000e-01 15.9994 0 + 1282 WATR 249 HOH HT 1 4.17000000e-01 1.00800 0 + 1283 WATR 249 HOH HT 1 4.17000000e-01 1.00800 0 + 1284 WATR 250 HOH OT 70 -8.34000000e-01 15.9994 0 + 1285 WATR 250 HOH HT 1 4.17000000e-01 1.00800 0 + 1286 WATR 250 HOH HT 1 4.17000000e-01 1.00800 0 + 1287 WATR 251 HOH OT 70 -8.34000000e-01 15.9994 0 + 1288 WATR 251 HOH HT 1 4.17000000e-01 1.00800 0 + 1289 WATR 251 HOH HT 1 4.17000000e-01 1.00800 0 + 1290 WATR 252 HOH OT 70 -8.34000000e-01 15.9994 0 + 1291 WATR 252 HOH HT 1 4.17000000e-01 1.00800 0 + 1292 WATR 252 HOH HT 1 4.17000000e-01 1.00800 0 + 1293 WATR 253 HOH OT 70 -8.34000000e-01 15.9994 0 + 1294 WATR 253 HOH HT 1 4.17000000e-01 1.00800 0 + 1295 WATR 253 HOH HT 1 4.17000000e-01 1.00800 0 + 1296 WATR 254 HOH OT 70 -8.34000000e-01 15.9994 0 + 1297 WATR 254 HOH HT 1 4.17000000e-01 1.00800 0 + 1298 WATR 254 HOH HT 1 4.17000000e-01 1.00800 0 + 1299 WATR 255 HOH OT 70 -8.34000000e-01 15.9994 0 + 1300 WATR 255 HOH HT 1 4.17000000e-01 1.00800 0 + 1301 WATR 255 HOH HT 1 4.17000000e-01 1.00800 0 + 1302 WATR 256 HOH OT 70 -8.34000000e-01 15.9994 0 + 1303 WATR 256 HOH HT 1 4.17000000e-01 1.00800 0 + 1304 WATR 256 HOH HT 1 4.17000000e-01 1.00800 0 + 1305 WATR 257 HOH OT 70 -8.34000000e-01 15.9994 0 + 1306 WATR 257 HOH HT 1 4.17000000e-01 1.00800 0 + 1307 WATR 257 HOH HT 1 4.17000000e-01 1.00800 0 + 1308 WATR 258 HOH OT 70 -8.34000000e-01 15.9994 0 + 1309 WATR 258 HOH HT 1 4.17000000e-01 1.00800 0 + 1310 WATR 258 HOH HT 1 4.17000000e-01 1.00800 0 + 1311 WATR 259 HOH OT 70 -8.34000000e-01 15.9994 0 + 1312 WATR 259 HOH HT 1 4.17000000e-01 1.00800 0 + 1313 WATR 259 HOH HT 1 4.17000000e-01 1.00800 0 + 1314 WATR 260 HOH OT 70 -8.34000000e-01 15.9994 0 1315 WATR 260 HOH HT 1 4.17000000e-01 1.00800 0 - 1316 WATR 261 HOH OT 70 -8.34000000e-01 15.9994 0 - 1317 WATR 261 HOH HT 1 4.17000000e-01 1.00800 0 + 1316 WATR 260 HOH HT 1 4.17000000e-01 1.00800 0 + 1317 WATR 261 HOH OT 70 -8.34000000e-01 15.9994 0 1318 WATR 261 HOH HT 1 4.17000000e-01 1.00800 0 - 1319 WATR 262 HOH OT 70 -8.34000000e-01 15.9994 0 - 1320 WATR 262 HOH HT 1 4.17000000e-01 1.00800 0 + 1319 WATR 261 HOH HT 1 4.17000000e-01 1.00800 0 + 1320 WATR 262 HOH OT 70 -8.34000000e-01 15.9994 0 1321 WATR 262 HOH HT 1 4.17000000e-01 1.00800 0 - 1322 WATR 263 HOH OT 70 -8.34000000e-01 15.9994 0 - 1323 WATR 263 HOH HT 1 4.17000000e-01 1.00800 0 + 1322 WATR 262 HOH HT 1 4.17000000e-01 1.00800 0 + 1323 WATR 263 HOH OT 70 -8.34000000e-01 15.9994 0 1324 WATR 263 HOH HT 1 4.17000000e-01 1.00800 0 - 1325 WATR 264 HOH OT 70 -8.34000000e-01 15.9994 0 - 1326 WATR 264 HOH HT 1 4.17000000e-01 1.00800 0 + 1325 WATR 263 HOH HT 1 4.17000000e-01 1.00800 0 + 1326 WATR 264 HOH OT 70 -8.34000000e-01 15.9994 0 1327 WATR 264 HOH HT 1 4.17000000e-01 1.00800 0 - 1328 WATR 265 HOH OT 70 -8.34000000e-01 15.9994 0 - 1329 WATR 265 HOH HT 1 4.17000000e-01 1.00800 0 + 1328 WATR 264 HOH HT 1 4.17000000e-01 1.00800 0 + 1329 WATR 265 HOH OT 70 -8.34000000e-01 15.9994 0 1330 WATR 265 HOH HT 1 4.17000000e-01 1.00800 0 - 1331 WATR 266 HOH OT 70 -8.34000000e-01 15.9994 0 - 1332 WATR 266 HOH HT 1 4.17000000e-01 1.00800 0 + 1331 WATR 265 HOH HT 1 4.17000000e-01 1.00800 0 + 1332 WATR 266 HOH OT 70 -8.34000000e-01 15.9994 0 1333 WATR 266 HOH HT 1 4.17000000e-01 1.00800 0 - 1334 WATR 267 HOH OT 70 -8.34000000e-01 15.9994 0 - 1335 WATR 267 HOH HT 1 4.17000000e-01 1.00800 0 + 1334 WATR 266 HOH HT 1 4.17000000e-01 1.00800 0 + 1335 WATR 267 HOH OT 70 -8.34000000e-01 15.9994 0 1336 WATR 267 HOH HT 1 4.17000000e-01 1.00800 0 - 1337 WATR 268 HOH OT 70 -8.34000000e-01 15.9994 0 - 1338 WATR 268 HOH HT 1 4.17000000e-01 1.00800 0 + 1337 WATR 267 HOH HT 1 4.17000000e-01 1.00800 0 + 1338 WATR 268 HOH OT 70 -8.34000000e-01 15.9994 0 1339 WATR 268 HOH HT 1 4.17000000e-01 1.00800 0 - 1340 WATR 269 HOH OT 70 -8.34000000e-01 15.9994 0 - 1341 WATR 269 HOH HT 1 4.17000000e-01 1.00800 0 + 1340 WATR 268 HOH HT 1 4.17000000e-01 1.00800 0 + 1341 WATR 269 HOH OT 70 -8.34000000e-01 15.9994 0 1342 WATR 269 HOH HT 1 4.17000000e-01 1.00800 0 - 1343 WATR 270 HOH OT 70 -8.34000000e-01 15.9994 0 - 1344 WATR 270 HOH HT 1 4.17000000e-01 1.00800 0 + 1343 WATR 269 HOH HT 1 4.17000000e-01 1.00800 0 + 1344 WATR 270 HOH OT 70 -8.34000000e-01 15.9994 0 1345 WATR 270 HOH HT 1 4.17000000e-01 1.00800 0 - 1346 WATR 271 HOH OT 70 -8.34000000e-01 15.9994 0 - 1347 WATR 271 HOH HT 1 4.17000000e-01 1.00800 0 - 1348 WATR 271 HOH HT 1 4.17000000e-01 1.00800 0 - 1349 WATR 272 HOH OT 70 -8.34000000e-01 15.9994 0 - 1350 WATR 272 HOH HT 1 4.17000000e-01 1.00800 0 - 1351 WATR 272 HOH HT 1 4.17000000e-01 1.00800 0 - 1352 WATR 273 HOH OT 70 -8.34000000e-01 15.9994 0 - 1353 WATR 273 HOH HT 1 4.17000000e-01 1.00800 0 - 1354 WATR 273 HOH HT 1 4.17000000e-01 1.00800 0 - 1355 WATR 274 HOH OT 70 -8.34000000e-01 15.9994 0 - 1356 WATR 274 HOH HT 1 4.17000000e-01 1.00800 0 - 1357 WATR 274 HOH HT 1 4.17000000e-01 1.00800 0 - 1358 WATR 275 HOH OT 70 -8.34000000e-01 15.9994 0 - 1359 WATR 275 HOH HT 1 4.17000000e-01 1.00800 0 - 1360 WATR 275 HOH HT 1 4.17000000e-01 1.00800 0 - 1361 WATR 276 HOH OT 70 -8.34000000e-01 15.9994 0 - 1362 WATR 276 HOH HT 1 4.17000000e-01 1.00800 0 - 1363 WATR 276 HOH HT 1 4.17000000e-01 1.00800 0 - 1364 WATR 277 HOH OT 70 -8.34000000e-01 15.9994 0 - 1365 WATR 277 HOH HT 1 4.17000000e-01 1.00800 0 - 1366 WATR 277 HOH HT 1 4.17000000e-01 1.00800 0 - 1367 WATR 278 HOH OT 70 -8.34000000e-01 15.9994 0 - 1368 WATR 278 HOH HT 1 4.17000000e-01 1.00800 0 - 1369 WATR 278 HOH HT 1 4.17000000e-01 1.00800 0 - 1370 WATR 279 HOH OT 70 -8.34000000e-01 15.9994 0 - 1371 WATR 279 HOH HT 1 4.17000000e-01 1.00800 0 - 1372 WATR 279 HOH HT 1 4.17000000e-01 1.00800 0 - 1373 WATR 280 HOH OT 70 -8.34000000e-01 15.9994 0 - 1374 WATR 280 HOH HT 1 4.17000000e-01 1.00800 0 - 1375 WATR 280 HOH HT 1 4.17000000e-01 1.00800 0 - 1376 WATR 281 HOH OT 70 -8.34000000e-01 15.9994 0 - 1377 WATR 281 HOH HT 1 4.17000000e-01 1.00800 0 - 1378 WATR 281 HOH HT 1 4.17000000e-01 1.00800 0 - 1379 WATR 282 HOH OT 70 -8.34000000e-01 15.9994 0 - 1380 WATR 282 HOH HT 1 4.17000000e-01 1.00800 0 - 1381 WATR 282 HOH HT 1 4.17000000e-01 1.00800 0 - 1382 WATR 283 HOH OT 70 -8.34000000e-01 15.9994 0 - 1383 WATR 283 HOH HT 1 4.17000000e-01 1.00800 0 - 1384 WATR 283 HOH HT 1 4.17000000e-01 1.00800 0 - 1385 WATR 284 HOH OT 70 -8.34000000e-01 15.9994 0 - 1386 WATR 284 HOH HT 1 4.17000000e-01 1.00800 0 - 1387 WATR 284 HOH HT 1 4.17000000e-01 1.00800 0 - 1388 WATR 285 HOH OT 70 -8.34000000e-01 15.9994 0 - 1389 WATR 285 HOH HT 1 4.17000000e-01 1.00800 0 - 1390 WATR 285 HOH HT 1 4.17000000e-01 1.00800 0 - 1391 WATR 286 HOH OT 70 -8.34000000e-01 15.9994 0 - 1392 WATR 286 HOH HT 1 4.17000000e-01 1.00800 0 - 1393 WATR 286 HOH HT 1 4.17000000e-01 1.00800 0 - 1394 WATR 287 HOH OT 70 -8.34000000e-01 15.9994 0 - 1395 WATR 287 HOH HT 1 4.17000000e-01 1.00800 0 - 1396 WATR 287 HOH HT 1 4.17000000e-01 1.00800 0 - 1397 WATR 288 HOH OT 70 -8.34000000e-01 15.9994 0 - 1398 WATR 288 HOH HT 1 4.17000000e-01 1.00800 0 - 1399 WATR 288 HOH HT 1 4.17000000e-01 1.00800 0 - 1400 WATR 289 HOH OT 70 -8.34000000e-01 15.9994 0 - 1401 WATR 289 HOH HT 1 4.17000000e-01 1.00800 0 - 1402 WATR 289 HOH HT 1 4.17000000e-01 1.00800 0 - 1403 WATR 290 HOH OT 70 -8.34000000e-01 15.9994 0 - 1404 WATR 290 HOH HT 1 4.17000000e-01 1.00800 0 - 1405 WATR 290 HOH HT 1 4.17000000e-01 1.00800 0 - 1406 WATR 291 HOH OT 70 -8.34000000e-01 15.9994 0 - 1407 WATR 291 HOH HT 1 4.17000000e-01 1.00800 0 - 1408 WATR 291 HOH HT 1 4.17000000e-01 1.00800 0 - 1409 WATR 292 HOH OT 70 -8.34000000e-01 15.9994 0 - 1410 WATR 292 HOH HT 1 4.17000000e-01 1.00800 0 - 1411 WATR 292 HOH HT 1 4.17000000e-01 1.00800 0 - 1412 WATR 293 HOH OT 70 -8.34000000e-01 15.9994 0 - 1413 WATR 293 HOH HT 1 4.17000000e-01 1.00800 0 - 1414 WATR 293 HOH HT 1 4.17000000e-01 1.00800 0 - 1415 WATR 294 HOH OT 70 -8.34000000e-01 15.9994 0 - 1416 WATR 294 HOH HT 1 4.17000000e-01 1.00800 0 - 1417 WATR 294 HOH HT 1 4.17000000e-01 1.00800 0 - 1418 WATR 295 HOH OT 70 -8.34000000e-01 15.9994 0 - 1419 WATR 295 HOH HT 1 4.17000000e-01 1.00800 0 - 1420 WATR 295 HOH HT 1 4.17000000e-01 1.00800 0 - 1421 WATR 296 HOH OT 70 -8.34000000e-01 15.9994 0 - 1422 WATR 296 HOH HT 1 4.17000000e-01 1.00800 0 - 1423 WATR 296 HOH HT 1 4.17000000e-01 1.00800 0 - 1424 WATR 297 HOH OT 70 -8.34000000e-01 15.9994 0 - 1425 WATR 297 HOH HT 1 4.17000000e-01 1.00800 0 - 1426 WATR 297 HOH HT 1 4.17000000e-01 1.00800 0 - 1427 WATR 298 HOH OT 70 -8.34000000e-01 15.9994 0 - 1428 WATR 298 HOH HT 1 4.17000000e-01 1.00800 0 - 1429 WATR 298 HOH HT 1 4.17000000e-01 1.00800 0 - 1430 WATR 299 HOH OT 70 -8.34000000e-01 15.9994 0 - 1431 WATR 299 HOH HT 1 4.17000000e-01 1.00800 0 - 1432 WATR 299 HOH HT 1 4.17000000e-01 1.00800 0 - 1433 WATR 300 HOH OT 70 -8.34000000e-01 15.9994 0 - 1434 WATR 300 HOH HT 1 4.17000000e-01 1.00800 0 - 1435 WATR 300 HOH HT 1 4.17000000e-01 1.00800 0 - 1436 WATR 301 HOH OT 70 -8.34000000e-01 15.9994 0 - 1437 WATR 301 HOH HT 1 4.17000000e-01 1.00800 0 - 1438 WATR 301 HOH HT 1 4.17000000e-01 1.00800 0 - 1439 WATR 302 HOH OT 70 -8.34000000e-01 15.9994 0 - 1440 WATR 302 HOH HT 1 4.17000000e-01 1.00800 0 - 1441 WATR 302 HOH HT 1 4.17000000e-01 1.00800 0 - 1442 WATR 303 HOH OT 70 -8.34000000e-01 15.9994 0 - 1443 WATR 303 HOH HT 1 4.17000000e-01 1.00800 0 - 1444 WATR 303 HOH HT 1 4.17000000e-01 1.00800 0 - 1445 SALT 9 ION SOD 90 1.00000000e+00 22.9897 0 - 1446 WATR 304 HOH OT 70 -8.34000000e-01 15.9994 0 - 1447 WATR 304 HOH HT 1 4.17000000e-01 1.00800 0 - 1448 WATR 304 HOH HT 1 4.17000000e-01 1.00800 0 - 1449 WATR 305 HOH OT 70 -8.34000000e-01 15.9994 0 - 1450 WATR 305 HOH HT 1 4.17000000e-01 1.00800 0 - 1451 WATR 305 HOH HT 1 4.17000000e-01 1.00800 0 - 1452 WATR 306 HOH OT 70 -8.34000000e-01 15.9994 0 - 1453 WATR 306 HOH HT 1 4.17000000e-01 1.00800 0 - 1454 WATR 306 HOH HT 1 4.17000000e-01 1.00800 0 - 1455 WATR 307 HOH OT 70 -8.34000000e-01 15.9994 0 - 1456 WATR 307 HOH HT 1 4.17000000e-01 1.00800 0 - 1457 WATR 307 HOH HT 1 4.17000000e-01 1.00800 0 - 1458 WATR 308 HOH OT 70 -8.34000000e-01 15.9994 0 - 1459 WATR 308 HOH HT 1 4.17000000e-01 1.00800 0 - 1460 WATR 308 HOH HT 1 4.17000000e-01 1.00800 0 - 1461 WATR 309 HOH OT 70 -8.34000000e-01 15.9994 0 - 1462 WATR 309 HOH HT 1 4.17000000e-01 1.00800 0 - 1463 WATR 309 HOH HT 1 4.17000000e-01 1.00800 0 - 1464 WATR 310 HOH OT 70 -8.34000000e-01 15.9994 0 - 1465 WATR 310 HOH HT 1 4.17000000e-01 1.00800 0 - 1466 WATR 310 HOH HT 1 4.17000000e-01 1.00800 0 - 1467 WATR 311 HOH OT 70 -8.34000000e-01 15.9994 0 - 1468 WATR 311 HOH HT 1 4.17000000e-01 1.00800 0 - 1469 WATR 311 HOH HT 1 4.17000000e-01 1.00800 0 - 1470 WATR 312 HOH OT 70 -8.34000000e-01 15.9994 0 - 1471 WATR 312 HOH HT 1 4.17000000e-01 1.00800 0 - 1472 WATR 312 HOH HT 1 4.17000000e-01 1.00800 0 - 1473 WATR 313 HOH OT 70 -8.34000000e-01 15.9994 0 - 1474 WATR 313 HOH HT 1 4.17000000e-01 1.00800 0 - 1475 WATR 313 HOH HT 1 4.17000000e-01 1.00800 0 - 1476 WATR 314 HOH OT 70 -8.34000000e-01 15.9994 0 - 1477 WATR 314 HOH HT 1 4.17000000e-01 1.00800 0 - 1478 WATR 314 HOH HT 1 4.17000000e-01 1.00800 0 - 1479 WATR 315 HOH OT 70 -8.34000000e-01 15.9994 0 - 1480 WATR 315 HOH HT 1 4.17000000e-01 1.00800 0 - 1481 WATR 315 HOH HT 1 4.17000000e-01 1.00800 0 - 1482 WATR 316 HOH OT 70 -8.34000000e-01 15.9994 0 - 1483 WATR 316 HOH HT 1 4.17000000e-01 1.00800 0 - 1484 WATR 316 HOH HT 1 4.17000000e-01 1.00800 0 - 1485 WATR 317 HOH OT 70 -8.34000000e-01 15.9994 0 - 1486 WATR 317 HOH HT 1 4.17000000e-01 1.00800 0 - 1487 WATR 317 HOH HT 1 4.17000000e-01 1.00800 0 - 1488 WATR 318 HOH OT 70 -8.34000000e-01 15.9994 0 - 1489 WATR 318 HOH HT 1 4.17000000e-01 1.00800 0 - 1490 WATR 318 HOH HT 1 4.17000000e-01 1.00800 0 - 1491 WATR 319 HOH OT 70 -8.34000000e-01 15.9994 0 - 1492 WATR 319 HOH HT 1 4.17000000e-01 1.00800 0 - 1493 WATR 319 HOH HT 1 4.17000000e-01 1.00800 0 - 1494 WATR 320 HOH OT 70 -8.34000000e-01 15.9994 0 - 1495 WATR 320 HOH HT 1 4.17000000e-01 1.00800 0 - 1496 WATR 320 HOH HT 1 4.17000000e-01 1.00800 0 - 1497 WATR 321 HOH OT 70 -8.34000000e-01 15.9994 0 - 1498 WATR 321 HOH HT 1 4.17000000e-01 1.00800 0 - 1499 WATR 321 HOH HT 1 4.17000000e-01 1.00800 0 - 1500 SALT 10 ION SOD 90 1.00000000e+00 22.9897 0 - 1501 WATR 322 HOH OT 70 -8.34000000e-01 15.9994 0 - 1502 WATR 322 HOH HT 1 4.17000000e-01 1.00800 0 - 1503 WATR 322 HOH HT 1 4.17000000e-01 1.00800 0 - 1504 WATR 323 HOH OT 70 -8.34000000e-01 15.9994 0 - 1505 WATR 323 HOH HT 1 4.17000000e-01 1.00800 0 - 1506 WATR 323 HOH HT 1 4.17000000e-01 1.00800 0 - 1507 WATR 324 HOH OT 70 -8.34000000e-01 15.9994 0 - 1508 WATR 324 HOH HT 1 4.17000000e-01 1.00800 0 - 1509 WATR 324 HOH HT 1 4.17000000e-01 1.00800 0 - 1510 WATR 325 HOH OT 70 -8.34000000e-01 15.9994 0 - 1511 WATR 325 HOH HT 1 4.17000000e-01 1.00800 0 - 1512 WATR 325 HOH HT 1 4.17000000e-01 1.00800 0 - 1513 WATR 326 HOH OT 70 -8.34000000e-01 15.9994 0 - 1514 WATR 326 HOH HT 1 4.17000000e-01 1.00800 0 - 1515 WATR 326 HOH HT 1 4.17000000e-01 1.00800 0 - 1516 WATR 327 HOH OT 70 -8.34000000e-01 15.9994 0 - 1517 WATR 327 HOH HT 1 4.17000000e-01 1.00800 0 - 1518 WATR 327 HOH HT 1 4.17000000e-01 1.00800 0 - 1519 WATR 328 HOH OT 70 -8.34000000e-01 15.9994 0 - 1520 WATR 328 HOH HT 1 4.17000000e-01 1.00800 0 - 1521 WATR 328 HOH HT 1 4.17000000e-01 1.00800 0 - 1522 WATR 329 HOH OT 70 -8.34000000e-01 15.9994 0 - 1523 WATR 329 HOH HT 1 4.17000000e-01 1.00800 0 - 1524 WATR 329 HOH HT 1 4.17000000e-01 1.00800 0 - 1525 WATR 330 HOH OT 70 -8.34000000e-01 15.9994 0 - 1526 WATR 330 HOH HT 1 4.17000000e-01 1.00800 0 - 1527 WATR 330 HOH HT 1 4.17000000e-01 1.00800 0 - 1528 WATR 331 HOH OT 70 -8.34000000e-01 15.9994 0 - 1529 WATR 331 HOH HT 1 4.17000000e-01 1.00800 0 - 1530 WATR 331 HOH HT 1 4.17000000e-01 1.00800 0 - 1531 WATR 332 HOH OT 70 -8.34000000e-01 15.9994 0 - 1532 WATR 332 HOH HT 1 4.17000000e-01 1.00800 0 - 1533 WATR 332 HOH HT 1 4.17000000e-01 1.00800 0 - 1534 WATR 333 HOH OT 70 -8.34000000e-01 15.9994 0 - 1535 WATR 333 HOH HT 1 4.17000000e-01 1.00800 0 - 1536 WATR 333 HOH HT 1 4.17000000e-01 1.00800 0 - 1537 WATR 334 HOH OT 70 -8.34000000e-01 15.9994 0 - 1538 WATR 334 HOH HT 1 4.17000000e-01 1.00800 0 - 1539 WATR 334 HOH HT 1 4.17000000e-01 1.00800 0 - 1540 WATR 335 HOH OT 70 -8.34000000e-01 15.9994 0 - 1541 WATR 335 HOH HT 1 4.17000000e-01 1.00800 0 - 1542 WATR 335 HOH HT 1 4.17000000e-01 1.00800 0 - 1543 WATR 336 HOH OT 70 -8.34000000e-01 15.9994 0 - 1544 WATR 336 HOH HT 1 4.17000000e-01 1.00800 0 - 1545 WATR 336 HOH HT 1 4.17000000e-01 1.00800 0 - 1546 WATR 337 HOH OT 70 -8.34000000e-01 15.9994 0 - 1547 WATR 337 HOH HT 1 4.17000000e-01 1.00800 0 - 1548 WATR 337 HOH HT 1 4.17000000e-01 1.00800 0 - 1549 WATR 338 HOH OT 70 -8.34000000e-01 15.9994 0 - 1550 WATR 338 HOH HT 1 4.17000000e-01 1.00800 0 - 1551 WATR 338 HOH HT 1 4.17000000e-01 1.00800 0 - 1552 WATR 339 HOH OT 70 -8.34000000e-01 15.9994 0 - 1553 WATR 339 HOH HT 1 4.17000000e-01 1.00800 0 - 1554 WATR 339 HOH HT 1 4.17000000e-01 1.00800 0 - 1555 WATR 340 HOH OT 70 -8.34000000e-01 15.9994 0 - 1556 WATR 340 HOH HT 1 4.17000000e-01 1.00800 0 - 1557 WATR 340 HOH HT 1 4.17000000e-01 1.00800 0 - 1558 WATR 341 HOH OT 70 -8.34000000e-01 15.9994 0 - 1559 WATR 341 HOH HT 1 4.17000000e-01 1.00800 0 - 1560 WATR 341 HOH HT 1 4.17000000e-01 1.00800 0 - 1561 WATR 342 HOH OT 70 -8.34000000e-01 15.9994 0 - 1562 WATR 342 HOH HT 1 4.17000000e-01 1.00800 0 - 1563 WATR 342 HOH HT 1 4.17000000e-01 1.00800 0 - 1564 WATR 343 HOH OT 70 -8.34000000e-01 15.9994 0 - 1565 WATR 343 HOH HT 1 4.17000000e-01 1.00800 0 - 1566 WATR 343 HOH HT 1 4.17000000e-01 1.00800 0 - 1567 WATR 344 HOH OT 70 -8.34000000e-01 15.9994 0 - 1568 WATR 344 HOH HT 1 4.17000000e-01 1.00800 0 - 1569 WATR 344 HOH HT 1 4.17000000e-01 1.00800 0 - 1570 WATR 345 HOH OT 70 -8.34000000e-01 15.9994 0 - 1571 WATR 345 HOH HT 1 4.17000000e-01 1.00800 0 - 1572 WATR 345 HOH HT 1 4.17000000e-01 1.00800 0 - 1573 SALT 11 ION SOD 90 1.00000000e+00 22.9897 0 - 1574 WATR 346 HOH OT 70 -8.34000000e-01 15.9994 0 - 1575 WATR 346 HOH HT 1 4.17000000e-01 1.00800 0 + 1346 WATR 270 HOH HT 1 4.17000000e-01 1.00800 0 + 1347 SALT 10 ION SOD 90 1.00000000e+00 22.9897 0 + 1348 WATR 271 HOH OT 70 -8.34000000e-01 15.9994 0 + 1349 WATR 271 HOH HT 1 4.17000000e-01 1.00800 0 + 1350 WATR 271 HOH HT 1 4.17000000e-01 1.00800 0 + 1351 WATR 272 HOH OT 70 -8.34000000e-01 15.9994 0 + 1352 WATR 272 HOH HT 1 4.17000000e-01 1.00800 0 + 1353 WATR 272 HOH HT 1 4.17000000e-01 1.00800 0 + 1354 WATR 273 HOH OT 70 -8.34000000e-01 15.9994 0 + 1355 WATR 273 HOH HT 1 4.17000000e-01 1.00800 0 + 1356 WATR 273 HOH HT 1 4.17000000e-01 1.00800 0 + 1357 WATR 274 HOH OT 70 -8.34000000e-01 15.9994 0 + 1358 WATR 274 HOH HT 1 4.17000000e-01 1.00800 0 + 1359 WATR 274 HOH HT 1 4.17000000e-01 1.00800 0 + 1360 WATR 275 HOH OT 70 -8.34000000e-01 15.9994 0 + 1361 WATR 275 HOH HT 1 4.17000000e-01 1.00800 0 + 1362 WATR 275 HOH HT 1 4.17000000e-01 1.00800 0 + 1363 WATR 276 HOH OT 70 -8.34000000e-01 15.9994 0 + 1364 WATR 276 HOH HT 1 4.17000000e-01 1.00800 0 + 1365 WATR 276 HOH HT 1 4.17000000e-01 1.00800 0 + 1366 WATR 277 HOH OT 70 -8.34000000e-01 15.9994 0 + 1367 WATR 277 HOH HT 1 4.17000000e-01 1.00800 0 + 1368 WATR 277 HOH HT 1 4.17000000e-01 1.00800 0 + 1369 WATR 278 HOH OT 70 -8.34000000e-01 15.9994 0 + 1370 WATR 278 HOH HT 1 4.17000000e-01 1.00800 0 + 1371 WATR 278 HOH HT 1 4.17000000e-01 1.00800 0 + 1372 WATR 279 HOH OT 70 -8.34000000e-01 15.9994 0 + 1373 WATR 279 HOH HT 1 4.17000000e-01 1.00800 0 + 1374 WATR 279 HOH HT 1 4.17000000e-01 1.00800 0 + 1375 WATR 280 HOH OT 70 -8.34000000e-01 15.9994 0 + 1376 WATR 280 HOH HT 1 4.17000000e-01 1.00800 0 + 1377 WATR 280 HOH HT 1 4.17000000e-01 1.00800 0 + 1378 WATR 281 HOH OT 70 -8.34000000e-01 15.9994 0 + 1379 WATR 281 HOH HT 1 4.17000000e-01 1.00800 0 + 1380 WATR 281 HOH HT 1 4.17000000e-01 1.00800 0 + 1381 WATR 282 HOH OT 70 -8.34000000e-01 15.9994 0 + 1382 WATR 282 HOH HT 1 4.17000000e-01 1.00800 0 + 1383 WATR 282 HOH HT 1 4.17000000e-01 1.00800 0 + 1384 WATR 283 HOH OT 70 -8.34000000e-01 15.9994 0 + 1385 WATR 283 HOH HT 1 4.17000000e-01 1.00800 0 + 1386 WATR 283 HOH HT 1 4.17000000e-01 1.00800 0 + 1387 WATR 284 HOH OT 70 -8.34000000e-01 15.9994 0 + 1388 WATR 284 HOH HT 1 4.17000000e-01 1.00800 0 + 1389 WATR 284 HOH HT 1 4.17000000e-01 1.00800 0 + 1390 WATR 285 HOH OT 70 -8.34000000e-01 15.9994 0 + 1391 WATR 285 HOH HT 1 4.17000000e-01 1.00800 0 + 1392 WATR 285 HOH HT 1 4.17000000e-01 1.00800 0 + 1393 WATR 286 HOH OT 70 -8.34000000e-01 15.9994 0 + 1394 WATR 286 HOH HT 1 4.17000000e-01 1.00800 0 + 1395 WATR 286 HOH HT 1 4.17000000e-01 1.00800 0 + 1396 WATR 287 HOH OT 70 -8.34000000e-01 15.9994 0 + 1397 WATR 287 HOH HT 1 4.17000000e-01 1.00800 0 + 1398 WATR 287 HOH HT 1 4.17000000e-01 1.00800 0 + 1399 WATR 288 HOH OT 70 -8.34000000e-01 15.9994 0 + 1400 WATR 288 HOH HT 1 4.17000000e-01 1.00800 0 + 1401 WATR 288 HOH HT 1 4.17000000e-01 1.00800 0 + 1402 WATR 289 HOH OT 70 -8.34000000e-01 15.9994 0 + 1403 WATR 289 HOH HT 1 4.17000000e-01 1.00800 0 + 1404 WATR 289 HOH HT 1 4.17000000e-01 1.00800 0 + 1405 WATR 290 HOH OT 70 -8.34000000e-01 15.9994 0 + 1406 WATR 290 HOH HT 1 4.17000000e-01 1.00800 0 + 1407 WATR 290 HOH HT 1 4.17000000e-01 1.00800 0 + 1408 WATR 291 HOH OT 70 -8.34000000e-01 15.9994 0 + 1409 WATR 291 HOH HT 1 4.17000000e-01 1.00800 0 + 1410 WATR 291 HOH HT 1 4.17000000e-01 1.00800 0 + 1411 WATR 292 HOH OT 70 -8.34000000e-01 15.9994 0 + 1412 WATR 292 HOH HT 1 4.17000000e-01 1.00800 0 + 1413 WATR 292 HOH HT 1 4.17000000e-01 1.00800 0 + 1414 WATR 293 HOH OT 70 -8.34000000e-01 15.9994 0 + 1415 WATR 293 HOH HT 1 4.17000000e-01 1.00800 0 + 1416 WATR 293 HOH HT 1 4.17000000e-01 1.00800 0 + 1417 WATR 294 HOH OT 70 -8.34000000e-01 15.9994 0 + 1418 WATR 294 HOH HT 1 4.17000000e-01 1.00800 0 + 1419 WATR 294 HOH HT 1 4.17000000e-01 1.00800 0 + 1420 WATR 295 HOH OT 70 -8.34000000e-01 15.9994 0 + 1421 WATR 295 HOH HT 1 4.17000000e-01 1.00800 0 + 1422 WATR 295 HOH HT 1 4.17000000e-01 1.00800 0 + 1423 WATR 296 HOH OT 70 -8.34000000e-01 15.9994 0 + 1424 WATR 296 HOH HT 1 4.17000000e-01 1.00800 0 + 1425 WATR 296 HOH HT 1 4.17000000e-01 1.00800 0 + 1426 WATR 297 HOH OT 70 -8.34000000e-01 15.9994 0 + 1427 WATR 297 HOH HT 1 4.17000000e-01 1.00800 0 + 1428 WATR 297 HOH HT 1 4.17000000e-01 1.00800 0 + 1429 WATR 298 HOH OT 70 -8.34000000e-01 15.9994 0 + 1430 WATR 298 HOH HT 1 4.17000000e-01 1.00800 0 + 1431 WATR 298 HOH HT 1 4.17000000e-01 1.00800 0 + 1432 WATR 299 HOH OT 70 -8.34000000e-01 15.9994 0 + 1433 WATR 299 HOH HT 1 4.17000000e-01 1.00800 0 + 1434 WATR 299 HOH HT 1 4.17000000e-01 1.00800 0 + 1435 WATR 300 HOH OT 70 -8.34000000e-01 15.9994 0 + 1436 WATR 300 HOH HT 1 4.17000000e-01 1.00800 0 + 1437 WATR 300 HOH HT 1 4.17000000e-01 1.00800 0 + 1438 SALT 11 ION SOD 90 1.00000000e+00 22.9897 0 + 1439 WATR 301 HOH OT 70 -8.34000000e-01 15.9994 0 + 1440 WATR 301 HOH HT 1 4.17000000e-01 1.00800 0 + 1441 WATR 301 HOH HT 1 4.17000000e-01 1.00800 0 + 1442 WATR 302 HOH OT 70 -8.34000000e-01 15.9994 0 + 1443 WATR 302 HOH HT 1 4.17000000e-01 1.00800 0 + 1444 WATR 302 HOH HT 1 4.17000000e-01 1.00800 0 + 1445 WATR 303 HOH OT 70 -8.34000000e-01 15.9994 0 + 1446 WATR 303 HOH HT 1 4.17000000e-01 1.00800 0 + 1447 WATR 303 HOH HT 1 4.17000000e-01 1.00800 0 + 1448 SALT 12 ION SOD 90 1.00000000e+00 22.9897 0 + 1449 WATR 304 HOH OT 70 -8.34000000e-01 15.9994 0 + 1450 WATR 304 HOH HT 1 4.17000000e-01 1.00800 0 + 1451 WATR 304 HOH HT 1 4.17000000e-01 1.00800 0 + 1452 WATR 305 HOH OT 70 -8.34000000e-01 15.9994 0 + 1453 WATR 305 HOH HT 1 4.17000000e-01 1.00800 0 + 1454 WATR 305 HOH HT 1 4.17000000e-01 1.00800 0 + 1455 WATR 306 HOH OT 70 -8.34000000e-01 15.9994 0 + 1456 WATR 306 HOH HT 1 4.17000000e-01 1.00800 0 + 1457 WATR 306 HOH HT 1 4.17000000e-01 1.00800 0 + 1458 WATR 307 HOH OT 70 -8.34000000e-01 15.9994 0 + 1459 WATR 307 HOH HT 1 4.17000000e-01 1.00800 0 + 1460 WATR 307 HOH HT 1 4.17000000e-01 1.00800 0 + 1461 WATR 308 HOH OT 70 -8.34000000e-01 15.9994 0 + 1462 WATR 308 HOH HT 1 4.17000000e-01 1.00800 0 + 1463 WATR 308 HOH HT 1 4.17000000e-01 1.00800 0 + 1464 WATR 309 HOH OT 70 -8.34000000e-01 15.9994 0 + 1465 WATR 309 HOH HT 1 4.17000000e-01 1.00800 0 + 1466 WATR 309 HOH HT 1 4.17000000e-01 1.00800 0 + 1467 WATR 310 HOH OT 70 -8.34000000e-01 15.9994 0 + 1468 WATR 310 HOH HT 1 4.17000000e-01 1.00800 0 + 1469 WATR 310 HOH HT 1 4.17000000e-01 1.00800 0 + 1470 WATR 311 HOH OT 70 -8.34000000e-01 15.9994 0 + 1471 WATR 311 HOH HT 1 4.17000000e-01 1.00800 0 + 1472 WATR 311 HOH HT 1 4.17000000e-01 1.00800 0 + 1473 WATR 312 HOH OT 70 -8.34000000e-01 15.9994 0 + 1474 WATR 312 HOH HT 1 4.17000000e-01 1.00800 0 + 1475 WATR 312 HOH HT 1 4.17000000e-01 1.00800 0 + 1476 WATR 313 HOH OT 70 -8.34000000e-01 15.9994 0 + 1477 WATR 313 HOH HT 1 4.17000000e-01 1.00800 0 + 1478 WATR 313 HOH HT 1 4.17000000e-01 1.00800 0 + 1479 WATR 314 HOH OT 70 -8.34000000e-01 15.9994 0 + 1480 WATR 314 HOH HT 1 4.17000000e-01 1.00800 0 + 1481 WATR 314 HOH HT 1 4.17000000e-01 1.00800 0 + 1482 WATR 315 HOH OT 70 -8.34000000e-01 15.9994 0 + 1483 WATR 315 HOH HT 1 4.17000000e-01 1.00800 0 + 1484 WATR 315 HOH HT 1 4.17000000e-01 1.00800 0 + 1485 WATR 316 HOH OT 70 -8.34000000e-01 15.9994 0 + 1486 WATR 316 HOH HT 1 4.17000000e-01 1.00800 0 + 1487 WATR 316 HOH HT 1 4.17000000e-01 1.00800 0 + 1488 WATR 317 HOH OT 70 -8.34000000e-01 15.9994 0 + 1489 WATR 317 HOH HT 1 4.17000000e-01 1.00800 0 + 1490 WATR 317 HOH HT 1 4.17000000e-01 1.00800 0 + 1491 WATR 318 HOH OT 70 -8.34000000e-01 15.9994 0 + 1492 WATR 318 HOH HT 1 4.17000000e-01 1.00800 0 + 1493 WATR 318 HOH HT 1 4.17000000e-01 1.00800 0 + 1494 WATR 319 HOH OT 70 -8.34000000e-01 15.9994 0 + 1495 WATR 319 HOH HT 1 4.17000000e-01 1.00800 0 + 1496 WATR 319 HOH HT 1 4.17000000e-01 1.00800 0 + 1497 WATR 320 HOH OT 70 -8.34000000e-01 15.9994 0 + 1498 WATR 320 HOH HT 1 4.17000000e-01 1.00800 0 + 1499 WATR 320 HOH HT 1 4.17000000e-01 1.00800 0 + 1500 WATR 321 HOH OT 70 -8.34000000e-01 15.9994 0 + 1501 WATR 321 HOH HT 1 4.17000000e-01 1.00800 0 + 1502 WATR 321 HOH HT 1 4.17000000e-01 1.00800 0 + 1503 WATR 322 HOH OT 70 -8.34000000e-01 15.9994 0 + 1504 WATR 322 HOH HT 1 4.17000000e-01 1.00800 0 + 1505 WATR 322 HOH HT 1 4.17000000e-01 1.00800 0 + 1506 WATR 323 HOH OT 70 -8.34000000e-01 15.9994 0 + 1507 WATR 323 HOH HT 1 4.17000000e-01 1.00800 0 + 1508 WATR 323 HOH HT 1 4.17000000e-01 1.00800 0 + 1509 WATR 324 HOH OT 70 -8.34000000e-01 15.9994 0 + 1510 WATR 324 HOH HT 1 4.17000000e-01 1.00800 0 + 1511 WATR 324 HOH HT 1 4.17000000e-01 1.00800 0 + 1512 WATR 325 HOH OT 70 -8.34000000e-01 15.9994 0 + 1513 WATR 325 HOH HT 1 4.17000000e-01 1.00800 0 + 1514 WATR 325 HOH HT 1 4.17000000e-01 1.00800 0 + 1515 WATR 326 HOH OT 70 -8.34000000e-01 15.9994 0 + 1516 WATR 326 HOH HT 1 4.17000000e-01 1.00800 0 + 1517 WATR 326 HOH HT 1 4.17000000e-01 1.00800 0 + 1518 WATR 327 HOH OT 70 -8.34000000e-01 15.9994 0 + 1519 WATR 327 HOH HT 1 4.17000000e-01 1.00800 0 + 1520 WATR 327 HOH HT 1 4.17000000e-01 1.00800 0 + 1521 WATR 328 HOH OT 70 -8.34000000e-01 15.9994 0 + 1522 WATR 328 HOH HT 1 4.17000000e-01 1.00800 0 + 1523 WATR 328 HOH HT 1 4.17000000e-01 1.00800 0 + 1524 WATR 329 HOH OT 70 -8.34000000e-01 15.9994 0 + 1525 WATR 329 HOH HT 1 4.17000000e-01 1.00800 0 + 1526 WATR 329 HOH HT 1 4.17000000e-01 1.00800 0 + 1527 WATR 330 HOH OT 70 -8.34000000e-01 15.9994 0 + 1528 WATR 330 HOH HT 1 4.17000000e-01 1.00800 0 + 1529 WATR 330 HOH HT 1 4.17000000e-01 1.00800 0 + 1530 WATR 331 HOH OT 70 -8.34000000e-01 15.9994 0 + 1531 WATR 331 HOH HT 1 4.17000000e-01 1.00800 0 + 1532 WATR 331 HOH HT 1 4.17000000e-01 1.00800 0 + 1533 WATR 332 HOH OT 70 -8.34000000e-01 15.9994 0 + 1534 WATR 332 HOH HT 1 4.17000000e-01 1.00800 0 + 1535 WATR 332 HOH HT 1 4.17000000e-01 1.00800 0 + 1536 WATR 333 HOH OT 70 -8.34000000e-01 15.9994 0 + 1537 WATR 333 HOH HT 1 4.17000000e-01 1.00800 0 + 1538 WATR 333 HOH HT 1 4.17000000e-01 1.00800 0 + 1539 WATR 334 HOH OT 70 -8.34000000e-01 15.9994 0 + 1540 WATR 334 HOH HT 1 4.17000000e-01 1.00800 0 + 1541 WATR 334 HOH HT 1 4.17000000e-01 1.00800 0 + 1542 WATR 335 HOH OT 70 -8.34000000e-01 15.9994 0 + 1543 WATR 335 HOH HT 1 4.17000000e-01 1.00800 0 + 1544 WATR 335 HOH HT 1 4.17000000e-01 1.00800 0 + 1545 WATR 336 HOH OT 70 -8.34000000e-01 15.9994 0 + 1546 WATR 336 HOH HT 1 4.17000000e-01 1.00800 0 + 1547 WATR 336 HOH HT 1 4.17000000e-01 1.00800 0 + 1548 WATR 337 HOH OT 70 -8.34000000e-01 15.9994 0 + 1549 WATR 337 HOH HT 1 4.17000000e-01 1.00800 0 + 1550 WATR 337 HOH HT 1 4.17000000e-01 1.00800 0 + 1551 WATR 338 HOH OT 70 -8.34000000e-01 15.9994 0 + 1552 WATR 338 HOH HT 1 4.17000000e-01 1.00800 0 + 1553 WATR 338 HOH HT 1 4.17000000e-01 1.00800 0 + 1554 WATR 339 HOH OT 70 -8.34000000e-01 15.9994 0 + 1555 WATR 339 HOH HT 1 4.17000000e-01 1.00800 0 + 1556 WATR 339 HOH HT 1 4.17000000e-01 1.00800 0 + 1557 WATR 340 HOH OT 70 -8.34000000e-01 15.9994 0 + 1558 WATR 340 HOH HT 1 4.17000000e-01 1.00800 0 + 1559 WATR 340 HOH HT 1 4.17000000e-01 1.00800 0 + 1560 WATR 341 HOH OT 70 -8.34000000e-01 15.9994 0 + 1561 WATR 341 HOH HT 1 4.17000000e-01 1.00800 0 + 1562 WATR 341 HOH HT 1 4.17000000e-01 1.00800 0 + 1563 WATR 342 HOH OT 70 -8.34000000e-01 15.9994 0 + 1564 WATR 342 HOH HT 1 4.17000000e-01 1.00800 0 + 1565 WATR 342 HOH HT 1 4.17000000e-01 1.00800 0 + 1566 WATR 343 HOH OT 70 -8.34000000e-01 15.9994 0 + 1567 WATR 343 HOH HT 1 4.17000000e-01 1.00800 0 + 1568 WATR 343 HOH HT 1 4.17000000e-01 1.00800 0 + 1569 WATR 344 HOH OT 70 -8.34000000e-01 15.9994 0 + 1570 WATR 344 HOH HT 1 4.17000000e-01 1.00800 0 + 1571 WATR 344 HOH HT 1 4.17000000e-01 1.00800 0 + 1572 WATR 345 HOH OT 70 -8.34000000e-01 15.9994 0 + 1573 WATR 345 HOH HT 1 4.17000000e-01 1.00800 0 + 1574 WATR 345 HOH HT 1 4.17000000e-01 1.00800 0 + 1575 WATR 346 HOH OT 70 -8.34000000e-01 15.9994 0 1576 WATR 346 HOH HT 1 4.17000000e-01 1.00800 0 - 1577 WATR 347 HOH OT 70 -8.34000000e-01 15.9994 0 - 1578 WATR 347 HOH HT 1 4.17000000e-01 1.00800 0 + 1577 WATR 346 HOH HT 1 4.17000000e-01 1.00800 0 + 1578 WATR 347 HOH OT 70 -8.34000000e-01 15.9994 0 1579 WATR 347 HOH HT 1 4.17000000e-01 1.00800 0 - 1580 WATR 348 HOH OT 70 -8.34000000e-01 15.9994 0 - 1581 WATR 348 HOH HT 1 4.17000000e-01 1.00800 0 + 1580 WATR 347 HOH HT 1 4.17000000e-01 1.00800 0 + 1581 WATR 348 HOH OT 70 -8.34000000e-01 15.9994 0 1582 WATR 348 HOH HT 1 4.17000000e-01 1.00800 0 - 1583 WATR 349 HOH OT 70 -8.34000000e-01 15.9994 0 - 1584 WATR 349 HOH HT 1 4.17000000e-01 1.00800 0 + 1583 WATR 348 HOH HT 1 4.17000000e-01 1.00800 0 + 1584 WATR 349 HOH OT 70 -8.34000000e-01 15.9994 0 1585 WATR 349 HOH HT 1 4.17000000e-01 1.00800 0 - 1586 SALT 12 ION SOD 90 1.00000000e+00 22.9897 0 + 1586 WATR 349 HOH HT 1 4.17000000e-01 1.00800 0 1587 WATR 350 HOH OT 70 -8.34000000e-01 15.9994 0 1588 WATR 350 HOH HT 1 4.17000000e-01 1.00800 0 1589 WATR 350 HOH HT 1 4.17000000e-01 1.00800 0 @@ -1654,79 +1654,79 @@ PSF 1647 WATR 370 HOH OT 70 -8.34000000e-01 15.9994 0 1648 WATR 370 HOH HT 1 4.17000000e-01 1.00800 0 1649 WATR 370 HOH HT 1 4.17000000e-01 1.00800 0 - 1650 SALT 13 ION SOD 90 1.00000000e+00 22.9897 0 - 1651 WATR 371 HOH OT 70 -8.34000000e-01 15.9994 0 + 1650 WATR 371 HOH OT 70 -8.34000000e-01 15.9994 0 + 1651 WATR 371 HOH HT 1 4.17000000e-01 1.00800 0 1652 WATR 371 HOH HT 1 4.17000000e-01 1.00800 0 - 1653 WATR 371 HOH HT 1 4.17000000e-01 1.00800 0 - 1654 WATR 372 HOH OT 70 -8.34000000e-01 15.9994 0 + 1653 WATR 372 HOH OT 70 -8.34000000e-01 15.9994 0 + 1654 WATR 372 HOH HT 1 4.17000000e-01 1.00800 0 1655 WATR 372 HOH HT 1 4.17000000e-01 1.00800 0 - 1656 WATR 372 HOH HT 1 4.17000000e-01 1.00800 0 - 1657 WATR 373 HOH OT 70 -8.34000000e-01 15.9994 0 + 1656 WATR 373 HOH OT 70 -8.34000000e-01 15.9994 0 + 1657 WATR 373 HOH HT 1 4.17000000e-01 1.00800 0 1658 WATR 373 HOH HT 1 4.17000000e-01 1.00800 0 - 1659 WATR 373 HOH HT 1 4.17000000e-01 1.00800 0 - 1660 WATR 374 HOH OT 70 -8.34000000e-01 15.9994 0 + 1659 WATR 374 HOH OT 70 -8.34000000e-01 15.9994 0 + 1660 WATR 374 HOH HT 1 4.17000000e-01 1.00800 0 1661 WATR 374 HOH HT 1 4.17000000e-01 1.00800 0 - 1662 WATR 374 HOH HT 1 4.17000000e-01 1.00800 0 - 1663 WATR 375 HOH OT 70 -8.34000000e-01 15.9994 0 + 1662 WATR 375 HOH OT 70 -8.34000000e-01 15.9994 0 + 1663 WATR 375 HOH HT 1 4.17000000e-01 1.00800 0 1664 WATR 375 HOH HT 1 4.17000000e-01 1.00800 0 - 1665 WATR 375 HOH HT 1 4.17000000e-01 1.00800 0 - 1666 WATR 376 HOH OT 70 -8.34000000e-01 15.9994 0 + 1665 WATR 376 HOH OT 70 -8.34000000e-01 15.9994 0 + 1666 WATR 376 HOH HT 1 4.17000000e-01 1.00800 0 1667 WATR 376 HOH HT 1 4.17000000e-01 1.00800 0 - 1668 WATR 376 HOH HT 1 4.17000000e-01 1.00800 0 - 1669 WATR 377 HOH OT 70 -8.34000000e-01 15.9994 0 + 1668 WATR 377 HOH OT 70 -8.34000000e-01 15.9994 0 + 1669 WATR 377 HOH HT 1 4.17000000e-01 1.00800 0 1670 WATR 377 HOH HT 1 4.17000000e-01 1.00800 0 - 1671 WATR 377 HOH HT 1 4.17000000e-01 1.00800 0 - 1672 WATR 378 HOH OT 70 -8.34000000e-01 15.9994 0 + 1671 WATR 378 HOH OT 70 -8.34000000e-01 15.9994 0 + 1672 WATR 378 HOH HT 1 4.17000000e-01 1.00800 0 1673 WATR 378 HOH HT 1 4.17000000e-01 1.00800 0 - 1674 WATR 378 HOH HT 1 4.17000000e-01 1.00800 0 - 1675 WATR 379 HOH OT 70 -8.34000000e-01 15.9994 0 + 1674 WATR 379 HOH OT 70 -8.34000000e-01 15.9994 0 + 1675 WATR 379 HOH HT 1 4.17000000e-01 1.00800 0 1676 WATR 379 HOH HT 1 4.17000000e-01 1.00800 0 - 1677 WATR 379 HOH HT 1 4.17000000e-01 1.00800 0 - 1678 WATR 380 HOH OT 70 -8.34000000e-01 15.9994 0 + 1677 WATR 380 HOH OT 70 -8.34000000e-01 15.9994 0 + 1678 WATR 380 HOH HT 1 4.17000000e-01 1.00800 0 1679 WATR 380 HOH HT 1 4.17000000e-01 1.00800 0 - 1680 WATR 380 HOH HT 1 4.17000000e-01 1.00800 0 - 1681 WATR 381 HOH OT 70 -8.34000000e-01 15.9994 0 + 1680 WATR 381 HOH OT 70 -8.34000000e-01 15.9994 0 + 1681 WATR 381 HOH HT 1 4.17000000e-01 1.00800 0 1682 WATR 381 HOH HT 1 4.17000000e-01 1.00800 0 - 1683 WATR 381 HOH HT 1 4.17000000e-01 1.00800 0 - 1684 WATR 382 HOH OT 70 -8.34000000e-01 15.9994 0 + 1683 WATR 382 HOH OT 70 -8.34000000e-01 15.9994 0 + 1684 WATR 382 HOH HT 1 4.17000000e-01 1.00800 0 1685 WATR 382 HOH HT 1 4.17000000e-01 1.00800 0 - 1686 WATR 382 HOH HT 1 4.17000000e-01 1.00800 0 - 1687 WATR 383 HOH OT 70 -8.34000000e-01 15.9994 0 + 1686 WATR 383 HOH OT 70 -8.34000000e-01 15.9994 0 + 1687 WATR 383 HOH HT 1 4.17000000e-01 1.00800 0 1688 WATR 383 HOH HT 1 4.17000000e-01 1.00800 0 - 1689 WATR 383 HOH HT 1 4.17000000e-01 1.00800 0 - 1690 WATR 384 HOH OT 70 -8.34000000e-01 15.9994 0 + 1689 WATR 384 HOH OT 70 -8.34000000e-01 15.9994 0 + 1690 WATR 384 HOH HT 1 4.17000000e-01 1.00800 0 1691 WATR 384 HOH HT 1 4.17000000e-01 1.00800 0 - 1692 WATR 384 HOH HT 1 4.17000000e-01 1.00800 0 - 1693 WATR 385 HOH OT 70 -8.34000000e-01 15.9994 0 + 1692 WATR 385 HOH OT 70 -8.34000000e-01 15.9994 0 + 1693 WATR 385 HOH HT 1 4.17000000e-01 1.00800 0 1694 WATR 385 HOH HT 1 4.17000000e-01 1.00800 0 - 1695 WATR 385 HOH HT 1 4.17000000e-01 1.00800 0 - 1696 WATR 386 HOH OT 70 -8.34000000e-01 15.9994 0 + 1695 WATR 386 HOH OT 70 -8.34000000e-01 15.9994 0 + 1696 WATR 386 HOH HT 1 4.17000000e-01 1.00800 0 1697 WATR 386 HOH HT 1 4.17000000e-01 1.00800 0 - 1698 WATR 386 HOH HT 1 4.17000000e-01 1.00800 0 - 1699 WATR 387 HOH OT 70 -8.34000000e-01 15.9994 0 + 1698 WATR 387 HOH OT 70 -8.34000000e-01 15.9994 0 + 1699 WATR 387 HOH HT 1 4.17000000e-01 1.00800 0 1700 WATR 387 HOH HT 1 4.17000000e-01 1.00800 0 - 1701 WATR 387 HOH HT 1 4.17000000e-01 1.00800 0 - 1702 WATR 388 HOH OT 70 -8.34000000e-01 15.9994 0 + 1701 WATR 388 HOH OT 70 -8.34000000e-01 15.9994 0 + 1702 WATR 388 HOH HT 1 4.17000000e-01 1.00800 0 1703 WATR 388 HOH HT 1 4.17000000e-01 1.00800 0 - 1704 WATR 388 HOH HT 1 4.17000000e-01 1.00800 0 - 1705 WATR 389 HOH OT 70 -8.34000000e-01 15.9994 0 + 1704 WATR 389 HOH OT 70 -8.34000000e-01 15.9994 0 + 1705 WATR 389 HOH HT 1 4.17000000e-01 1.00800 0 1706 WATR 389 HOH HT 1 4.17000000e-01 1.00800 0 - 1707 WATR 389 HOH HT 1 4.17000000e-01 1.00800 0 - 1708 WATR 390 HOH OT 70 -8.34000000e-01 15.9994 0 + 1707 WATR 390 HOH OT 70 -8.34000000e-01 15.9994 0 + 1708 WATR 390 HOH HT 1 4.17000000e-01 1.00800 0 1709 WATR 390 HOH HT 1 4.17000000e-01 1.00800 0 - 1710 WATR 390 HOH HT 1 4.17000000e-01 1.00800 0 - 1711 WATR 391 HOH OT 70 -8.34000000e-01 15.9994 0 + 1710 WATR 391 HOH OT 70 -8.34000000e-01 15.9994 0 + 1711 WATR 391 HOH HT 1 4.17000000e-01 1.00800 0 1712 WATR 391 HOH HT 1 4.17000000e-01 1.00800 0 - 1713 WATR 391 HOH HT 1 4.17000000e-01 1.00800 0 - 1714 WATR 392 HOH OT 70 -8.34000000e-01 15.9994 0 + 1713 WATR 392 HOH OT 70 -8.34000000e-01 15.9994 0 + 1714 WATR 392 HOH HT 1 4.17000000e-01 1.00800 0 1715 WATR 392 HOH HT 1 4.17000000e-01 1.00800 0 - 1716 WATR 392 HOH HT 1 4.17000000e-01 1.00800 0 - 1717 WATR 393 HOH OT 70 -8.34000000e-01 15.9994 0 + 1716 WATR 393 HOH OT 70 -8.34000000e-01 15.9994 0 + 1717 WATR 393 HOH HT 1 4.17000000e-01 1.00800 0 1718 WATR 393 HOH HT 1 4.17000000e-01 1.00800 0 - 1719 WATR 393 HOH HT 1 4.17000000e-01 1.00800 0 - 1720 WATR 394 HOH OT 70 -8.34000000e-01 15.9994 0 + 1719 WATR 394 HOH OT 70 -8.34000000e-01 15.9994 0 + 1720 WATR 394 HOH HT 1 4.17000000e-01 1.00800 0 1721 WATR 394 HOH HT 1 4.17000000e-01 1.00800 0 - 1722 WATR 394 HOH HT 1 4.17000000e-01 1.00800 0 + 1722 SALT 13 ION SOD 90 1.00000000e+00 22.9897 0 1723 WATR 395 HOH OT 70 -8.34000000e-01 15.9994 0 1724 WATR 395 HOH HT 1 4.17000000e-01 1.00800 0 1725 WATR 395 HOH HT 1 4.17000000e-01 1.00800 0 @@ -1892,62 +1892,62 @@ PSF 1885 WATR 449 HOH OT 70 -8.34000000e-01 15.9994 0 1886 WATR 449 HOH HT 1 4.17000000e-01 1.00800 0 1887 WATR 449 HOH HT 1 4.17000000e-01 1.00800 0 - 1888 WATR 450 HOH OT 70 -8.34000000e-01 15.9994 0 - 1889 WATR 450 HOH HT 1 4.17000000e-01 1.00800 0 + 1888 SALT 14 ION SOD 90 1.00000000e+00 22.9897 0 + 1889 WATR 450 HOH OT 70 -8.34000000e-01 15.9994 0 1890 WATR 450 HOH HT 1 4.17000000e-01 1.00800 0 - 1891 WATR 451 HOH OT 70 -8.34000000e-01 15.9994 0 - 1892 WATR 451 HOH HT 1 4.17000000e-01 1.00800 0 + 1891 WATR 450 HOH HT 1 4.17000000e-01 1.00800 0 + 1892 WATR 451 HOH OT 70 -8.34000000e-01 15.9994 0 1893 WATR 451 HOH HT 1 4.17000000e-01 1.00800 0 - 1894 WATR 452 HOH OT 70 -8.34000000e-01 15.9994 0 - 1895 WATR 452 HOH HT 1 4.17000000e-01 1.00800 0 - 1896 WATR 452 HOH HT 1 4.17000000e-01 1.00800 0 - 1897 WATR 453 HOH OT 70 -8.34000000e-01 15.9994 0 - 1898 WATR 453 HOH HT 1 4.17000000e-01 1.00800 0 - 1899 WATR 453 HOH HT 1 4.17000000e-01 1.00800 0 - 1900 WATR 454 HOH OT 70 -8.34000000e-01 15.9994 0 - 1901 WATR 454 HOH HT 1 4.17000000e-01 1.00800 0 - 1902 WATR 454 HOH HT 1 4.17000000e-01 1.00800 0 - 1903 WATR 455 HOH OT 70 -8.34000000e-01 15.9994 0 - 1904 WATR 455 HOH HT 1 4.17000000e-01 1.00800 0 - 1905 WATR 455 HOH HT 1 4.17000000e-01 1.00800 0 - 1906 WATR 456 HOH OT 70 -8.34000000e-01 15.9994 0 - 1907 WATR 456 HOH HT 1 4.17000000e-01 1.00800 0 - 1908 WATR 456 HOH HT 1 4.17000000e-01 1.00800 0 - 1909 WATR 457 HOH OT 70 -8.34000000e-01 15.9994 0 - 1910 WATR 457 HOH HT 1 4.17000000e-01 1.00800 0 - 1911 WATR 457 HOH HT 1 4.17000000e-01 1.00800 0 - 1912 SALT 14 ION SOD 90 1.00000000e+00 22.9897 0 - 1913 WATR 458 HOH OT 70 -8.34000000e-01 15.9994 0 - 1914 WATR 458 HOH HT 1 4.17000000e-01 1.00800 0 + 1894 WATR 451 HOH HT 1 4.17000000e-01 1.00800 0 + 1895 SALT 15 ION SOD 90 1.00000000e+00 22.9897 0 + 1896 WATR 452 HOH OT 70 -8.34000000e-01 15.9994 0 + 1897 WATR 452 HOH HT 1 4.17000000e-01 1.00800 0 + 1898 WATR 452 HOH HT 1 4.17000000e-01 1.00800 0 + 1899 WATR 453 HOH OT 70 -8.34000000e-01 15.9994 0 + 1900 WATR 453 HOH HT 1 4.17000000e-01 1.00800 0 + 1901 WATR 453 HOH HT 1 4.17000000e-01 1.00800 0 + 1902 WATR 454 HOH OT 70 -8.34000000e-01 15.9994 0 + 1903 WATR 454 HOH HT 1 4.17000000e-01 1.00800 0 + 1904 WATR 454 HOH HT 1 4.17000000e-01 1.00800 0 + 1905 WATR 455 HOH OT 70 -8.34000000e-01 15.9994 0 + 1906 WATR 455 HOH HT 1 4.17000000e-01 1.00800 0 + 1907 WATR 455 HOH HT 1 4.17000000e-01 1.00800 0 + 1908 WATR 456 HOH OT 70 -8.34000000e-01 15.9994 0 + 1909 WATR 456 HOH HT 1 4.17000000e-01 1.00800 0 + 1910 WATR 456 HOH HT 1 4.17000000e-01 1.00800 0 + 1911 WATR 457 HOH OT 70 -8.34000000e-01 15.9994 0 + 1912 WATR 457 HOH HT 1 4.17000000e-01 1.00800 0 + 1913 WATR 457 HOH HT 1 4.17000000e-01 1.00800 0 + 1914 WATR 458 HOH OT 70 -8.34000000e-01 15.9994 0 1915 WATR 458 HOH HT 1 4.17000000e-01 1.00800 0 - 1916 WATR 459 HOH OT 70 -8.34000000e-01 15.9994 0 - 1917 WATR 459 HOH HT 1 4.17000000e-01 1.00800 0 + 1916 WATR 458 HOH HT 1 4.17000000e-01 1.00800 0 + 1917 WATR 459 HOH OT 70 -8.34000000e-01 15.9994 0 1918 WATR 459 HOH HT 1 4.17000000e-01 1.00800 0 - 1919 WATR 460 HOH OT 70 -8.34000000e-01 15.9994 0 - 1920 WATR 460 HOH HT 1 4.17000000e-01 1.00800 0 + 1919 WATR 459 HOH HT 1 4.17000000e-01 1.00800 0 + 1920 WATR 460 HOH OT 70 -8.34000000e-01 15.9994 0 1921 WATR 460 HOH HT 1 4.17000000e-01 1.00800 0 - 1922 WATR 461 HOH OT 70 -8.34000000e-01 15.9994 0 - 1923 WATR 461 HOH HT 1 4.17000000e-01 1.00800 0 + 1922 WATR 460 HOH HT 1 4.17000000e-01 1.00800 0 + 1923 WATR 461 HOH OT 70 -8.34000000e-01 15.9994 0 1924 WATR 461 HOH HT 1 4.17000000e-01 1.00800 0 - 1925 WATR 462 HOH OT 70 -8.34000000e-01 15.9994 0 - 1926 WATR 462 HOH HT 1 4.17000000e-01 1.00800 0 + 1925 WATR 461 HOH HT 1 4.17000000e-01 1.00800 0 + 1926 WATR 462 HOH OT 70 -8.34000000e-01 15.9994 0 1927 WATR 462 HOH HT 1 4.17000000e-01 1.00800 0 - 1928 WATR 463 HOH OT 70 -8.34000000e-01 15.9994 0 - 1929 WATR 463 HOH HT 1 4.17000000e-01 1.00800 0 + 1928 WATR 462 HOH HT 1 4.17000000e-01 1.00800 0 + 1929 WATR 463 HOH OT 70 -8.34000000e-01 15.9994 0 1930 WATR 463 HOH HT 1 4.17000000e-01 1.00800 0 - 1931 WATR 464 HOH OT 70 -8.34000000e-01 15.9994 0 - 1932 WATR 464 HOH HT 1 4.17000000e-01 1.00800 0 + 1931 WATR 463 HOH HT 1 4.17000000e-01 1.00800 0 + 1932 WATR 464 HOH OT 70 -8.34000000e-01 15.9994 0 1933 WATR 464 HOH HT 1 4.17000000e-01 1.00800 0 - 1934 WATR 465 HOH OT 70 -8.34000000e-01 15.9994 0 - 1935 WATR 465 HOH HT 1 4.17000000e-01 1.00800 0 + 1934 WATR 464 HOH HT 1 4.17000000e-01 1.00800 0 + 1935 WATR 465 HOH OT 70 -8.34000000e-01 15.9994 0 1936 WATR 465 HOH HT 1 4.17000000e-01 1.00800 0 - 1937 WATR 466 HOH OT 70 -8.34000000e-01 15.9994 0 - 1938 WATR 466 HOH HT 1 4.17000000e-01 1.00800 0 + 1937 WATR 465 HOH HT 1 4.17000000e-01 1.00800 0 + 1938 WATR 466 HOH OT 70 -8.34000000e-01 15.9994 0 1939 WATR 466 HOH HT 1 4.17000000e-01 1.00800 0 - 1940 WATR 467 HOH OT 70 -8.34000000e-01 15.9994 0 - 1941 WATR 467 HOH HT 1 4.17000000e-01 1.00800 0 + 1940 WATR 466 HOH HT 1 4.17000000e-01 1.00800 0 + 1941 WATR 467 HOH OT 70 -8.34000000e-01 15.9994 0 1942 WATR 467 HOH HT 1 4.17000000e-01 1.00800 0 - 1943 SALT 15 ION SOD 90 1.00000000e+00 22.9897 0 + 1943 WATR 467 HOH HT 1 4.17000000e-01 1.00800 0 1944 WATR 468 HOH OT 70 -8.34000000e-01 15.9994 0 1945 WATR 468 HOH HT 1 4.17000000e-01 1.00800 0 1946 WATR 468 HOH HT 1 4.17000000e-01 1.00800 0 @@ -1960,13 +1960,13 @@ PSF 1953 WATR 471 HOH OT 70 -8.34000000e-01 15.9994 0 1954 WATR 471 HOH HT 1 4.17000000e-01 1.00800 0 1955 WATR 471 HOH HT 1 4.17000000e-01 1.00800 0 - 1956 SALT 16 ION SOD 90 1.00000000e+00 22.9897 0 - 1957 WATR 472 HOH OT 70 -8.34000000e-01 15.9994 0 + 1956 WATR 472 HOH OT 70 -8.34000000e-01 15.9994 0 + 1957 WATR 472 HOH HT 1 4.17000000e-01 1.00800 0 1958 WATR 472 HOH HT 1 4.17000000e-01 1.00800 0 - 1959 WATR 472 HOH HT 1 4.17000000e-01 1.00800 0 - 1960 WATR 473 HOH OT 70 -8.34000000e-01 15.9994 0 + 1959 WATR 473 HOH OT 70 -8.34000000e-01 15.9994 0 + 1960 WATR 473 HOH HT 1 4.17000000e-01 1.00800 0 1961 WATR 473 HOH HT 1 4.17000000e-01 1.00800 0 - 1962 WATR 473 HOH HT 1 4.17000000e-01 1.00800 0 + 1962 SALT 16 ION SOD 90 1.00000000e+00 22.9897 0 1963 WATR 474 HOH OT 70 -8.34000000e-01 15.9994 0 1964 WATR 474 HOH HT 1 4.17000000e-01 1.00800 0 1965 WATR 474 HOH HT 1 4.17000000e-01 1.00800 0 @@ -2127,23 +2127,23 @@ PSF 573 574 573 575 576 577 576 578 579 580 579 581 582 583 582 584 585 586 585 587 588 589 588 590 - 592 593 592 594 595 596 595 597 - 598 599 598 600 601 602 601 603 - 604 605 604 606 607 608 607 609 - 610 611 610 612 613 614 613 615 - 616 617 616 618 619 620 619 621 - 622 623 622 624 625 626 625 627 - 628 629 628 630 631 632 631 633 - 634 635 634 636 637 638 637 639 - 640 641 640 642 643 644 643 645 - 646 647 646 648 649 650 649 651 - 652 653 652 654 655 656 655 657 - 658 659 658 660 661 662 661 663 - 664 665 664 666 667 668 667 669 - 670 671 670 672 673 674 673 675 - 676 677 676 678 679 680 679 681 - 682 683 682 684 685 686 685 687 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843 - 844 845 844 846 848 849 848 850 + 815 816 815 817 818 819 818 820 + 821 822 821 823 824 825 824 826 + 827 828 827 829 830 831 830 832 + 833 834 833 835 836 837 836 838 + 839 840 839 841 842 843 842 844 + 845 846 845 847 848 849 848 850 851 852 851 853 854 855 854 856 - 857 858 857 859 861 862 861 863 + 857 858 857 859 860 861 860 862 864 865 864 866 867 868 867 869 870 871 870 872 873 874 873 875 876 877 876 878 879 880 879 881 882 883 882 884 885 886 885 887 888 889 888 890 891 892 891 893 894 895 894 896 897 898 897 899 - 900 901 900 902 904 905 904 906 - 907 908 907 909 910 911 910 912 - 913 914 913 915 916 917 916 918 - 919 920 919 921 922 923 922 924 - 925 926 925 927 928 929 928 930 - 931 932 931 933 934 935 934 936 - 937 938 937 939 940 941 940 942 - 943 944 943 945 946 947 946 948 - 949 950 949 951 952 953 952 954 - 955 956 955 957 959 960 959 961 - 962 963 962 964 965 966 965 967 - 968 969 968 970 971 972 971 973 - 974 975 974 976 977 978 977 979 - 980 981 980 982 983 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1344 1346 1349 1348 1350 + 1352 1351 1353 1355 1354 1356 1358 1357 1359 + 1361 1360 1362 1364 1363 1365 1367 1366 1368 + 1370 1369 1371 1373 1372 1374 1376 1375 1377 + 1379 1378 1380 1382 1381 1383 1385 1384 1386 + 1388 1387 1389 1391 1390 1392 1394 1393 1395 + 1397 1396 1398 1400 1399 1401 1403 1402 1404 + 1406 1405 1407 1409 1408 1410 1412 1411 1413 + 1415 1414 1416 1418 1417 1419 1421 1420 1422 + 1424 1423 1425 1427 1426 1428 1430 1429 1431 + 1433 1432 1434 1436 1435 1437 1440 1439 1441 + 1443 1442 1444 1446 1445 1447 1450 1449 1451 + 1453 1452 1454 1456 1455 1457 1459 1458 1460 + 1462 1461 1463 1465 1464 1466 1468 1467 1469 + 1471 1470 1472 1474 1473 1475 1477 1476 1478 + 1480 1479 1481 1483 1482 1484 1486 1485 1487 + 1489 1488 1490 1492 1491 1493 1495 1494 1496 + 1498 1497 1499 1501 1500 1502 1504 1503 1505 + 1507 1506 1508 1510 1509 1511 1513 1512 1514 + 1516 1515 1517 1519 1518 1520 1522 1521 1523 + 1525 1524 1526 1528 1527 1529 1531 1530 1532 + 1534 1533 1535 1537 1536 1538 1540 1539 1541 + 1543 1542 1544 1546 1545 1547 1549 1548 1550 + 1552 1551 1553 1555 1554 1556 1558 1557 1559 + 1561 1560 1562 1564 1563 1565 1567 1566 1568 + 1570 1569 1571 1573 1572 1574 1576 1575 1577 + 1579 1578 1580 1582 1581 1583 1585 1584 1586 1588 1587 1589 1591 1590 1592 1594 1593 1595 1597 1596 1598 1600 1599 1601 1603 1602 1604 1606 1605 1607 1609 1608 1610 1612 1611 1613 @@ -2818,14 +2818,14 @@ PSF 1624 1623 1625 1627 1626 1628 1630 1629 1631 1633 1632 1634 1636 1635 1637 1639 1638 1640 1642 1641 1643 1645 1644 1646 1648 1647 1649 - 1652 1651 1653 1655 1654 1656 1658 1657 1659 - 1661 1660 1662 1664 1663 1665 1667 1666 1668 - 1670 1669 1671 1673 1672 1674 1676 1675 1677 - 1679 1678 1680 1682 1681 1683 1685 1684 1686 - 1688 1687 1689 1691 1690 1692 1694 1693 1695 - 1697 1696 1698 1700 1699 1701 1703 1702 1704 - 1706 1705 1707 1709 1708 1710 1712 1711 1713 - 1715 1714 1716 1718 1717 1719 1721 1720 1722 + 1651 1650 1652 1654 1653 1655 1657 1656 1658 + 1660 1659 1661 1663 1662 1664 1666 1665 1667 + 1669 1668 1670 1672 1671 1673 1675 1674 1676 + 1678 1677 1679 1681 1680 1682 1684 1683 1685 + 1687 1686 1688 1690 1689 1691 1693 1692 1694 + 1696 1695 1697 1699 1698 1700 1702 1701 1703 + 1705 1704 1706 1708 1707 1709 1711 1710 1712 + 1714 1713 1715 1717 1716 1718 1720 1719 1721 1724 1723 1725 1727 1726 1728 1730 1729 1731 1733 1732 1734 1736 1735 1737 1739 1738 1740 1742 1741 1743 1745 1744 1746 1748 1747 1749 @@ -2844,15 +2844,15 @@ PSF 1859 1858 1860 1862 1861 1863 1865 1864 1866 1868 1867 1869 1871 1870 1872 1874 1873 1875 1877 1876 1878 1880 1879 1881 1883 1882 1884 - 1886 1885 1887 1889 1888 1890 1892 1891 1893 - 1895 1894 1896 1898 1897 1899 1901 1900 1902 - 1904 1903 1905 1907 1906 1908 1910 1909 1911 - 1914 1913 1915 1917 1916 1918 1920 1919 1921 - 1923 1922 1924 1926 1925 1927 1929 1928 1930 - 1932 1931 1933 1935 1934 1936 1938 1937 1939 - 1941 1940 1942 1945 1944 1946 1948 1947 1949 - 1951 1950 1952 1954 1953 1955 1958 1957 1959 - 1961 1960 1962 1964 1963 1965 1967 1966 1968 + 1886 1885 1887 1890 1889 1891 1893 1892 1894 + 1897 1896 1898 1900 1899 1901 1903 1902 1904 + 1906 1905 1907 1909 1908 1910 1912 1911 1913 + 1915 1914 1916 1918 1917 1919 1921 1920 1922 + 1924 1923 1925 1927 1926 1928 1930 1929 1931 + 1933 1932 1934 1936 1935 1937 1939 1938 1940 + 1942 1941 1943 1945 1944 1946 1948 1947 1949 + 1951 1950 1952 1954 1953 1955 1957 1956 1958 + 1960 1959 1961 1964 1963 1965 1967 1966 1968 1497 !NPHI: dihedrals 1 4 5 8 1 4 5 6 diff --git a/tools/ch2lmp/example/convert.sh b/tools/ch2lmp/example/convert.sh new file mode 100755 index 0000000000..ccb4707999 --- /dev/null +++ b/tools/ch2lmp/example/convert.sh @@ -0,0 +1,3 @@ +#!/bin/sh +rm -f 1ac7.restart* 1ac7.dump +../charmm2lammps.pl -water -ions -border=2.0 all27_na 1ac7 -- GitLab From 9fd1e4796881c435c428a282be3485c6ad976a4b Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 28 Jan 2018 06:24:03 -0500 Subject: [PATCH 024/134] ignore generated/copied files --- tools/ch2lmp/.gitignore | 5 +++++ 1 file changed, 5 insertions(+) create mode 100644 tools/ch2lmp/.gitignore diff --git a/tools/ch2lmp/.gitignore b/tools/ch2lmp/.gitignore new file mode 100644 index 0000000000..e1f48f332d --- /dev/null +++ b/tools/ch2lmp/.gitignore @@ -0,0 +1,5 @@ +*.dump +*.restart +*.restart1 +*.restart2 +*.cmap -- GitLab From 4e4fd5f07cca72d05865954d51858037c95b53b4 Mon Sep 17 00:00:00 2001 From: Lars Pastewka Date: Sun, 28 Jan 2018 14:23:05 +0100 Subject: [PATCH 025/134] BUG: Dumping to multiple files failed with an error message complaining about a missing 'append yes' option. --- src/USER-NETCDF/dump_netcdf.cpp | 2 +- src/USER-NETCDF/dump_netcdf_mpiio.cpp | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/src/USER-NETCDF/dump_netcdf.cpp b/src/USER-NETCDF/dump_netcdf.cpp index a88d74434b..4147b3897d 100644 --- a/src/USER-NETCDF/dump_netcdf.cpp +++ b/src/USER-NETCDF/dump_netcdf.cpp @@ -343,7 +343,7 @@ void DumpNetCDF::openfile() if (framei <= 0) framei = nframes+framei+1; if (framei < 1) framei = 1; } else { - if (framei != 0) + if (framei != 0 && !multifile) error->all(FLERR,"at keyword requires use of 'append yes'"); int dims[NC_MAX_VAR_DIMS]; diff --git a/src/USER-NETCDF/dump_netcdf_mpiio.cpp b/src/USER-NETCDF/dump_netcdf_mpiio.cpp index 5e5be1c7aa..129f9cccbb 100644 --- a/src/USER-NETCDF/dump_netcdf_mpiio.cpp +++ b/src/USER-NETCDF/dump_netcdf_mpiio.cpp @@ -342,7 +342,7 @@ void DumpNetCDFMPIIO::openfile() if (framei <= 0) framei = nframes+framei+1; if (framei < 1) framei = 1; } else { - if (framei != 0) + if (framei != 0 && !multifile) error->all(FLERR,"at keyword requires use of 'append yes'"); int dims[NC_MAX_VAR_DIMS]; -- GitLab From 9cf4ac8b7c1869c60b8781830fc9cbbf9780aac0 Mon Sep 17 00:00:00 2001 From: Lars Pastewka Date: Sun, 28 Jan 2018 14:24:28 +0100 Subject: [PATCH 026/134] DOC: Added netcdf and netcdf/mpiio to dump style supporting atom attributes. --- doc/src/dump.txt | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/doc/src/dump.txt b/doc/src/dump.txt index 69a00eb473..85167e0785 100644 --- a/doc/src/dump.txt +++ b/doc/src/dump.txt @@ -45,7 +45,7 @@ args = list of arguments for a particular style :l {xyz/gz} args = none {xyz/mpiio} args = none :pre -{custom} or {custom/gz} or {custom/mpiio} args = list of atom attributes :l +{custom} or {custom/gz} or {custom/mpiio} or {netcdf} or {netcdf/mpiio} args = list of atom attributes :l possible attributes = id, mol, proc, procp1, type, element, mass, x, y, z, xs, ys, zs, xu, yu, zu, xsu, ysu, zsu, ix, iy, iz, -- GitLab From 17d98d0915f10e6abe2fdae6357d82307c46f48f Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 30 Jan 2018 04:53:57 -0500 Subject: [PATCH 027/134] make checking for tersoff parameters consistent across all implementations --- src/MANYBODY/pair_tersoff.cpp | 18 ++++++++++++------ src/MANYBODY/pair_tersoff_mod.cpp | 24 ++++++++++++++---------- src/MANYBODY/pair_tersoff_mod_c.cpp | 23 ++++++++++++++--------- src/MANYBODY/pair_tersoff_zbl.cpp | 24 +++++++++++++++--------- src/USER-MISC/pair_tersoff_table.cpp | 20 ++++++++++++-------- src/USER-OMP/pair_tersoff_zbl_omp.cpp | 22 ++++++++++++++-------- 6 files changed, 81 insertions(+), 50 deletions(-) diff --git a/src/MANYBODY/pair_tersoff.cpp b/src/MANYBODY/pair_tersoff.cpp index 062eed3f99..9f976281c8 100644 --- a/src/MANYBODY/pair_tersoff.cpp +++ b/src/MANYBODY/pair_tersoff.cpp @@ -507,14 +507,20 @@ void PairTersoff::read_file(char *file) params[nparams].powermint = int(params[nparams].powerm); - if (params[nparams].c < 0.0 || params[nparams].d < 0.0 || - params[nparams].powern < 0.0 || params[nparams].beta < 0.0 || - params[nparams].lam2 < 0.0 || params[nparams].bigb < 0.0 || - params[nparams].bigr < 0.0 ||params[nparams].bigd < 0.0 || + if (params[nparams].c < 0.0 || + params[nparams].d < 0.0 || + params[nparams].powern < 0.0 || + params[nparams].beta < 0.0 || + params[nparams].lam2 < 0.0 || + params[nparams].bigb < 0.0 || + params[nparams].bigr < 0.0 || + params[nparams].bigd < 0.0 || params[nparams].bigd > params[nparams].bigr || - params[nparams].lam1 < 0.0 || params[nparams].biga < 0.0 || + params[nparams].lam1 < 0.0 || + params[nparams].biga < 0.0 || params[nparams].powerm - params[nparams].powermint != 0.0 || - (params[nparams].powermint != 3 && params[nparams].powermint != 1) || + (params[nparams].powermint != 3 && + params[nparams].powermint != 1) || params[nparams].gamma < 0.0) error->all(FLERR,"Illegal Tersoff parameter"); diff --git a/src/MANYBODY/pair_tersoff_mod.cpp b/src/MANYBODY/pair_tersoff_mod.cpp index e554a58fc2..e810130dba 100644 --- a/src/MANYBODY/pair_tersoff_mod.cpp +++ b/src/MANYBODY/pair_tersoff_mod.cpp @@ -162,19 +162,23 @@ void PairTersoffMOD::read_file(char *file) params[nparams].c4 = atof(words[18]); params[nparams].c5 = atof(words[19]); - // currently only allow m exponent of 1 + // currently only allow m exponent of 1 or 3 params[nparams].powermint = int(params[nparams].powerm); - if ( - params[nparams].lam3 < 0.0 || params[nparams].powern < 0.0 || - params[nparams].beta < 0.0 || params[nparams].lam2 < 0.0 || - params[nparams].bigb < 0.0 || params[nparams].bigr < 0.0 || - params[nparams].bigd < 0.0 || - params[nparams].bigd > params[nparams].bigr || - params[nparams].lam3 < 0.0 || params[nparams].biga < 0.0 || - params[nparams].powerm - params[nparams].powermint != 0.0 || - (params[nparams].powermint != 3 && params[nparams].powermint != 1)) + if (params[nparams].powern < 0.0 || + params[nparams].beta < 0.0 || + params[nparams].lam2 < 0.0 || + params[nparams].bigb < 0.0 || + params[nparams].bigr < 0.0 || + params[nparams].bigd < 0.0 || + params[nparams].bigd > params[nparams].bigr || + params[nparams].lam1 < 0.0 || + params[nparams].biga < 0.0 || + params[nparams].powerm - params[nparams].powermint != 0.0 || + (params[nparams].powermint != 3 && + params[nparams].powermint != 1) + ) error->all(FLERR,"Illegal Tersoff parameter"); nparams++; diff --git a/src/MANYBODY/pair_tersoff_mod_c.cpp b/src/MANYBODY/pair_tersoff_mod_c.cpp index 712e0482a8..0edf2ddef9 100644 --- a/src/MANYBODY/pair_tersoff_mod_c.cpp +++ b/src/MANYBODY/pair_tersoff_mod_c.cpp @@ -158,19 +158,24 @@ void PairTersoffMODC::read_file(char *file) params[nparams].c5 = atof(words[19]); params[nparams].c0 = atof(words[20]); - // currently only allow m exponent of 1 + // currently only allow m exponent of 1 or 3 params[nparams].powermint = int(params[nparams].powerm); if ( - params[nparams].lam3 < 0.0 || params[nparams].powern < 0.0 || - params[nparams].beta < 0.0 || params[nparams].lam2 < 0.0 || - params[nparams].bigb < 0.0 || params[nparams].bigr < 0.0 || - params[nparams].bigd < 0.0 || - params[nparams].bigd > params[nparams].bigr || - params[nparams].lam3 < 0.0 || params[nparams].biga < 0.0 || - params[nparams].powerm - params[nparams].powermint != 0.0 || - (params[nparams].powermint != 3 && params[nparams].powermint != 1)) + params[nparams].powern < 0.0 || + params[nparams].beta < 0.0 || + params[nparams].lam2 < 0.0 || + params[nparams].bigb < 0.0 || + params[nparams].bigr < 0.0 || + params[nparams].bigd < 0.0 || + params[nparams].bigd > params[nparams].bigr || + params[nparams].lam1 < 0.0 || + params[nparams].biga < 0.0 || + params[nparams].powerm - params[nparams].powermint != 0.0 || + (params[nparams].powermint != 3 && + params[nparams].powermint != 1) + ) error->all(FLERR,"Illegal Tersoff parameter"); nparams++; diff --git a/src/MANYBODY/pair_tersoff_zbl.cpp b/src/MANYBODY/pair_tersoff_zbl.cpp index b900283ca3..15163c2bf9 100644 --- a/src/MANYBODY/pair_tersoff_zbl.cpp +++ b/src/MANYBODY/pair_tersoff_zbl.cpp @@ -184,19 +184,25 @@ void PairTersoffZBL::read_file(char *file) params[nparams].powermint = int(params[nparams].powerm); - if ( - params[nparams].lam3 < 0.0 || params[nparams].c < 0.0 || - params[nparams].d < 0.0 || params[nparams].powern < 0.0 || - params[nparams].beta < 0.0 || params[nparams].lam2 < 0.0 || - params[nparams].bigb < 0.0 || params[nparams].bigr < 0.0 || + if (params[nparams].c < 0.0 || + params[nparams].d < 0.0 || + params[nparams].powern < 0.0 || + params[nparams].beta < 0.0 || + params[nparams].lam2 < 0.0 || + params[nparams].bigb < 0.0 || + params[nparams].bigr < 0.0 || params[nparams].bigd < 0.0 || params[nparams].bigd > params[nparams].bigr || - params[nparams].lam3 < 0.0 || params[nparams].biga < 0.0 || + params[nparams].lam1 < 0.0 || + params[nparams].biga < 0.0 || params[nparams].powerm - params[nparams].powermint != 0.0 || - (params[nparams].powermint != 3 && params[nparams].powermint != 1) || + (params[nparams].powermint != 3 && + params[nparams].powermint != 1) || params[nparams].gamma < 0.0 || - params[nparams].Z_i < 1.0 || params[nparams].Z_j < 1.0 || - params[nparams].ZBLcut < 0.0 || params[nparams].ZBLexpscale < 0.0) + params[nparams].Z_i < 1.0 || + params[nparams].Z_j < 1.0 || + params[nparams].ZBLcut < 0.0 || + params[nparams].ZBLexpscale < 0.0) error->all(FLERR,"Illegal Tersoff parameter"); nparams++; diff --git a/src/USER-MISC/pair_tersoff_table.cpp b/src/USER-MISC/pair_tersoff_table.cpp index 536730322a..0afb963402 100644 --- a/src/USER-MISC/pair_tersoff_table.cpp +++ b/src/USER-MISC/pair_tersoff_table.cpp @@ -939,8 +939,10 @@ void PairTersoffTable::read_file(char *file) params[nparams].beta = atof(words[10]); params[nparams].lam2 = atof(words[11]); params[nparams].bigb = atof(words[12]); + // current implementation is based on functional form // of tersoff_2 as reported in the reference paper + double bigr = atof(words[13]); double bigd = atof(words[14]); params[nparams].cutoffR = bigr - bigd; @@ -948,15 +950,17 @@ void PairTersoffTable::read_file(char *file) params[nparams].lam1 = atof(words[15]); params[nparams].biga = atof(words[16]); - // currently only allow m exponent of 1 or 3 - params[nparams].powermint = int(params[nparams].powerm); - - if (params[nparams].c < 0.0 || params[nparams].d < 0.0 || - params[nparams].powern < 0.0 || params[nparams].beta < 0.0 || - params[nparams].lam2 < 0.0 || params[nparams].bigb < 0.0 || - params[nparams].cutoffR < 0.0 ||params[nparams].cutoffS < 0.0 || + if (params[nparams].c < 0.0 || + params[nparams].d < 0.0 || + params[nparams].powern < 0.0 || + params[nparams].beta < 0.0 || + params[nparams].lam2 < 0.0 || + params[nparams].bigb < 0.0 || + params[nparams].cutoffR < 0.0 || + params[nparams].cutoffS < 0.0 || params[nparams].cutoffR > params[nparams].cutoffS || - params[nparams].lam1 < 0.0 || params[nparams].biga < 0.0 + params[nparams].lam1 < 0.0 || + params[nparams].biga < 0.0 ) error->all(FLERR,"Illegal Tersoff parameter"); // only tersoff_2 parametrization is implemented diff --git a/src/USER-OMP/pair_tersoff_zbl_omp.cpp b/src/USER-OMP/pair_tersoff_zbl_omp.cpp index f5c08741ce..f53778d1a1 100644 --- a/src/USER-OMP/pair_tersoff_zbl_omp.cpp +++ b/src/USER-OMP/pair_tersoff_zbl_omp.cpp @@ -205,18 +205,24 @@ void PairTersoffZBLOMP::read_file(char *file) params[nparams].powermint = int(params[nparams].powerm); if ( - params[nparams].lam3 < 0.0 || params[nparams].c < 0.0 || - params[nparams].d < 0.0 || params[nparams].powern < 0.0 || - params[nparams].beta < 0.0 || params[nparams].lam2 < 0.0 || - params[nparams].bigb < 0.0 || params[nparams].bigr < 0.0 || + params[nparams].c < 0.0 || + params[nparams].d < 0.0 || + params[nparams].powern < 0.0 || + params[nparams].beta < 0.0 || + params[nparams].lam2 < 0.0 || + params[nparams].bigb < 0.0 || + params[nparams].bigr < 0.0 || params[nparams].bigd < 0.0 || params[nparams].bigd > params[nparams].bigr || - params[nparams].lam3 < 0.0 || params[nparams].biga < 0.0 || + params[nparams].biga < 0.0 || params[nparams].powerm - params[nparams].powermint != 0.0 || - (params[nparams].powermint != 3 && params[nparams].powermint != 1) || + (params[nparams].powermint != 3 && + params[nparams].powermint != 1) || params[nparams].gamma < 0.0 || - params[nparams].Z_i < 1.0 || params[nparams].Z_j < 1.0 || - params[nparams].ZBLcut < 0.0 || params[nparams].ZBLexpscale < 0.0) + params[nparams].Z_i < 1.0 || + params[nparams].Z_j < 1.0 || + params[nparams].ZBLcut < 0.0 || + params[nparams].ZBLexpscale < 0.0) error->all(FLERR,"Illegal Tersoff parameter"); nparams++; -- GitLab From 54a30962780f9f69e4ac7b03389b0b60a0ce779c Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 31 Jan 2018 05:59:19 -0500 Subject: [PATCH 028/134] do not allow single bond/angle/dihedral definitions with illegal atom ID combinations --- src/create_bonds.cpp | 7 +++++++ 1 file changed, 7 insertions(+) diff --git a/src/create_bonds.cpp b/src/create_bonds.cpp index 2e59b11aea..4752002ac9 100644 --- a/src/create_bonds.cpp +++ b/src/create_bonds.cpp @@ -75,6 +75,8 @@ void CreateBonds::command(int narg, char **arg) btype = force->inumeric(FLERR,arg[1]); batom1 = force->tnumeric(FLERR,arg[2]); batom2 = force->tnumeric(FLERR,arg[3]); + if (batom1 == batom2) + error->all(FLERR,"Illegal create_bonds command"); iarg = 4; } else if (strcmp(arg[0],"single/angle") == 0) { style = SANGLE; @@ -83,6 +85,8 @@ void CreateBonds::command(int narg, char **arg) aatom1 = force->tnumeric(FLERR,arg[2]); aatom2 = force->tnumeric(FLERR,arg[3]); aatom3 = force->tnumeric(FLERR,arg[4]); + if ((aatom1 == aatom2) || (aatom1 == aatom3) || (aatom2 == aatom3)) + error->all(FLERR,"Illegal create_bonds command"); iarg = 5; } else if (strcmp(arg[0],"single/dihedral") == 0) { style = SDIHEDRAL; @@ -92,6 +96,9 @@ void CreateBonds::command(int narg, char **arg) datom2 = force->tnumeric(FLERR,arg[3]); datom3 = force->tnumeric(FLERR,arg[4]); datom4 = force->tnumeric(FLERR,arg[5]); + if ((datom1 == datom2) || (datom1 == datom3) || (datom1 == datom4) || + (datom2 == datom3) || (datom2 == datom4) || (datom3 == datom4)) + error->all(FLERR,"Illegal create_bonds command"); iarg = 6; } else error->all(FLERR,"Illegal create_bonds command"); -- GitLab From 38715d7f852429abd15db2833a3ece834b380a36 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 31 Jan 2018 06:08:04 -0500 Subject: [PATCH 029/134] do not allow illegal combination of atom IDs in data files for bonds/angles/dihedrals/impropers --- src/atom.cpp | 31 ++++++++++++++++++------------- 1 file changed, 18 insertions(+), 13 deletions(-) diff --git a/src/atom.cpp b/src/atom.cpp index 7d343a0807..3fa470efd5 100644 --- a/src/atom.cpp +++ b/src/atom.cpp @@ -1031,8 +1031,8 @@ void Atom::data_bonds(int n, char *buf, int *count, tagint id_offset, } itype += type_offset; - if (atom1 <= 0 || atom1 > map_tag_max || - atom2 <= 0 || atom2 > map_tag_max) + if ((atom1 <= 0) || (atom1 > map_tag_max) || + (atom2 <= 0) || (atom2 > map_tag_max) || (atom1 == atom2)) error->one(FLERR,"Invalid atom ID in Bonds section of data file"); if (itype <= 0 || itype > nbondtypes) error->one(FLERR,"Invalid bond type in Bonds section of data file"); @@ -1085,9 +1085,10 @@ void Atom::data_angles(int n, char *buf, int *count, tagint id_offset, } itype += type_offset; - if (atom1 <= 0 || atom1 > map_tag_max || - atom2 <= 0 || atom2 > map_tag_max || - atom3 <= 0 || atom3 > map_tag_max) + if ((atom1 <= 0) || (atom1 > map_tag_max) || + (atom2 <= 0) || (atom2 > map_tag_max) || + (atom3 <= 0) || (atom3 > map_tag_max) || + (atom1 == atom2) || (atom1 == atom3) || (atom2 == atom3)) error->one(FLERR,"Invalid atom ID in Angles section of data file"); if (itype <= 0 || itype > nangletypes) error->one(FLERR,"Invalid angle type in Angles section of data file"); @@ -1156,10 +1157,12 @@ void Atom::data_dihedrals(int n, char *buf, int *count, tagint id_offset, } itype += type_offset; - if (atom1 <= 0 || atom1 > map_tag_max || - atom2 <= 0 || atom2 > map_tag_max || - atom3 <= 0 || atom3 > map_tag_max || - atom4 <= 0 || atom4 > map_tag_max) + if ((atom1 <= 0) || (atom1 > map_tag_max) || + (atom2 <= 0) || (atom2 > map_tag_max) || + (atom3 <= 0) || (atom3 > map_tag_max) || + (atom4 <= 0) || (atom4 > map_tag_max) || + (atom1 == atom2) || (atom1 == atom3) || (atom1 == atom4) || + (atom2 == atom3) || (atom2 == atom4) || (atom3 == atom4)) error->one(FLERR,"Invalid atom ID in Dihedrals section of data file"); if (itype <= 0 || itype > ndihedraltypes) error->one(FLERR, @@ -1243,10 +1246,12 @@ void Atom::data_impropers(int n, char *buf, int *count, tagint id_offset, } itype += type_offset; - if (atom1 <= 0 || atom1 > map_tag_max || - atom2 <= 0 || atom2 > map_tag_max || - atom3 <= 0 || atom3 > map_tag_max || - atom4 <= 0 || atom4 > map_tag_max) + if ((atom1 <= 0) || (atom1 > map_tag_max) || + (atom2 <= 0) || (atom2 > map_tag_max) || + (atom3 <= 0) || (atom3 > map_tag_max) || + (atom4 <= 0) || (atom4 > map_tag_max) || + (atom1 == atom2) || (atom1 == atom3) || (atom1 == atom4) || + (atom2 == atom3) || (atom2 == atom4) || (atom3 == atom4)) error->one(FLERR,"Invalid atom ID in Impropers section of data file"); if (itype <= 0 || itype > nimpropertypes) error->one(FLERR, -- GitLab From 3bc1c6b59e4f622c21637ce24f1fd8644dfb806e Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 1 Feb 2018 14:25:55 +0100 Subject: [PATCH 030/134] Address bug in multifile restart writing with step number included --- src/write_restart.cpp | 1 + 1 file changed, 1 insertion(+) diff --git a/src/write_restart.cpp b/src/write_restart.cpp index ad6c756558..082e1b873d 100644 --- a/src/write_restart.cpp +++ b/src/write_restart.cpp @@ -95,6 +95,7 @@ void WriteRestart::command(int narg, char **arg) if ((ptr = strchr(arg[0],'*'))) { *ptr = '\0'; sprintf(file,"%s" BIGINT_FORMAT "%s",arg[0],update->ntimestep,ptr+1); + *ptr = '*'; // must restore arg[0] so it can be correctly parsed below } else strcpy(file,arg[0]); // check for multiproc output and an MPI-IO filename -- GitLab From 090ce7cecb3bdc468d5a036421b061d7063a4236 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 1 Feb 2018 18:19:37 +0100 Subject: [PATCH 031/134] remove tab char --- src/atom_vec.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/atom_vec.cpp b/src/atom_vec.cpp index 7f5ba65075..14091cbb77 100644 --- a/src/atom_vec.cpp +++ b/src/atom_vec.cpp @@ -291,7 +291,7 @@ int AtomVec::pack_dihedral(tagint **buf) if (newton_bond) { for (i = 0; i < nlocal; i++) for (j = 0; j < num_dihedral[i]; j++) { - if (buf) { + if (buf) { buf[m][0] = MAX(dihedral_type[i][j],-dihedral_type[i][j]); buf[m][1] = dihedral_atom1[i][j]; buf[m][2] = dihedral_atom2[i][j]; -- GitLab From cc54848f7b7bf75620fba0743e77805e86670100 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 1 Feb 2018 18:40:17 +0100 Subject: [PATCH 032/134] adapt to current manual conventions --- doc/src/Section_packages.txt | 16 +++++----------- 1 file changed, 5 insertions(+), 11 deletions(-) diff --git a/doc/src/Section_packages.txt b/doc/src/Section_packages.txt index cf2a7bbbe7..efbe5a4305 100644 --- a/doc/src/Section_packages.txt +++ b/doc/src/Section_packages.txt @@ -138,7 +138,7 @@ Package, Description, Doc page, Example, Library "USER-MESO"_#USER-MESO, mesoscale DPD models, "pair_style edpd"_pair_meso.html, USER/meso, - "USER-MGPT"_#USER-MGPT, fast MGPT multi-ion potentials, "pair_style mgpt"_pair_mgpt.html, USER/mgpt, - "USER-MISC"_#USER-MISC, single-file contributions, USER-MISC/README, USER/misc, - -"USER-MOFFF"_#USER-MOFFF, styles for "MOF-FF"_MOF+ force field, "pair_style buck6d/coul/gauss"_pair_buck6d_coul_gauss.html, USER/mofff, - +"USER-MOFFF"_#USER-MOFFF, styles for "MOF-FF"_MOFplus force field, "pair_style buck6d/coul/gauss"_pair_buck6d_coul_gauss.html, USER/mofff, - "USER-MOLFILE"_#USER-MOLFILE, "VMD"_vmd_home molfile plug-ins,"dump molfile"_dump_molfile.html, -, ext "USER-NETCDF"_#USER-NETCDF, dump output via NetCDF,"dump netcdf"_dump_netcdf.html, -, ext "USER-OMP"_#USER-OMP, OpenMP-enabled styles,"Section 5.3.4"_accelerate_omp.html, "Benchmarks"_http://lammps.sandia.gov/bench.html, - @@ -2271,31 +2271,25 @@ to simulate MOFs and related porous framework materials, using spherical Gaussian charges. It is described in S. Bureekaew et al., Phys. Stat. Sol. B 2013, 250, 1128-1141. For the usage of MOF-FF see the example in the example directory as -well as the "MOF+"_MOF+ website. +well as the "MOF+"_MOFplus website. -:link(MOF+,https://www.mofplus.org/content/show/MOF-FF) +:link(MOFplus,https://www.mofplus.org/content/show/MOF-FF) [Author:] Hendrik Heenen (Technical U of Munich), Rochus Schmid (Ruhr-University Bochum). [Install or un-install:] -To install via make or Make.py: - make yes-user-mofff make machine :pre -Make.py -p user-mofff -a machine :pre - -To un-install via make or Make.py: - make no-user-mofff make machine :pre -Make.py -p ^user-mofff -a machine :pre - [Supporting info:] +src/USER-MOFFF: filenames -> commands +src/USER-MOFFF/README "pair_style buck6d/coul/gauss"_pair_buck6d_coul_gauss.html "angle_style class2"_angle_class2.html "angle_style cosine/buck6d"_angle_cosine_buck6d.html -- GitLab From 080ce422ae9dd3437e3daea7406cf7ee5c619bc3 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 1 Feb 2018 18:40:28 +0100 Subject: [PATCH 033/134] correct incorrect reference --- doc/src/angle_class2.txt | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/doc/src/angle_class2.txt b/doc/src/angle_class2.txt index 5c17bfc2ea..d4330139c9 100644 --- a/doc/src/angle_class2.txt +++ b/doc/src/angle_class2.txt @@ -95,7 +95,7 @@ LAMMPS"_Section_start.html#start_3 section for more info. You can specify the accelerated styles explicitly in your input script by including their suffix, or you can use the "-suffix command-line -switch"_Section_start.html#start_7 when you invoke LAMMPS, or you can +switch"_Section_start.html#start_6 when you invoke LAMMPS, or you can use the "suffix"_suffix.html command in your input script. See "Section 5"_Section_accelerate.html of the manual for -- GitLab From b70149e86a71162ee7a417937ede8fc6eba2c68d Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 1 Feb 2018 18:50:25 +0100 Subject: [PATCH 034/134] include added docpages in toctrees for sphinx --- doc/src/angles.txt | 1 + doc/src/impropers.txt | 1 + doc/src/pairs.txt | 1 + 3 files changed, 3 insertions(+) diff --git a/doc/src/angles.txt b/doc/src/angles.txt index ff1f68d45a..3e91ba9917 100644 --- a/doc/src/angles.txt +++ b/doc/src/angles.txt @@ -8,6 +8,7 @@ Angle Styles :h1 angle_charmm angle_class2 angle_cosine + angle_cosine_buck6d angle_cosine_delta angle_cosine_periodic angle_cosine_shift diff --git a/doc/src/impropers.txt b/doc/src/impropers.txt index ced6128879..ca6c839c95 100644 --- a/doc/src/impropers.txt +++ b/doc/src/impropers.txt @@ -12,6 +12,7 @@ Improper Styles :h1 improper_fourier improper_harmonic improper_hybrid + improper_inversion_harmonic improper_none improper_ring improper_umbrella diff --git a/doc/src/pairs.txt b/doc/src/pairs.txt index f1c4e77041..4cfec10e50 100644 --- a/doc/src/pairs.txt +++ b/doc/src/pairs.txt @@ -17,6 +17,7 @@ Pair Styles :h1 pair_brownian pair_buck pair_buck_long + pair_buck6d_coul_gauss pair_charmm pair_class2 pair_colloid -- GitLab From 3e0cb9b463b38ead8226e486d9e5cabbaf749e2d Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 1 Feb 2018 18:56:10 +0100 Subject: [PATCH 035/134] rename examples to match usual naming conventions and add reference output. --- examples/USER/mofff/{hkust1.in => in.hkust1} | 0 .../mofff/{hkust1_long.in => in.hkust1_long} | 0 examples/USER/mofff/log.17Jan18.hkust1.g++.1 | 166 +++++++++++++++++ examples/USER/mofff/log.17Jan18.hkust1.g++.4 | 166 +++++++++++++++++ .../USER/mofff/log.17Jan18.hkust1_long.g++.1 | 175 ++++++++++++++++++ .../USER/mofff/log.17Jan18.hkust1_long.g++.4 | 175 ++++++++++++++++++ 6 files changed, 682 insertions(+) rename examples/USER/mofff/{hkust1.in => in.hkust1} (100%) rename examples/USER/mofff/{hkust1_long.in => in.hkust1_long} (100%) create mode 100644 examples/USER/mofff/log.17Jan18.hkust1.g++.1 create mode 100644 examples/USER/mofff/log.17Jan18.hkust1.g++.4 create mode 100644 examples/USER/mofff/log.17Jan18.hkust1_long.g++.1 create mode 100644 examples/USER/mofff/log.17Jan18.hkust1_long.g++.4 diff --git a/examples/USER/mofff/hkust1.in b/examples/USER/mofff/in.hkust1 similarity index 100% rename from examples/USER/mofff/hkust1.in rename to examples/USER/mofff/in.hkust1 diff --git a/examples/USER/mofff/hkust1_long.in b/examples/USER/mofff/in.hkust1_long similarity index 100% rename from examples/USER/mofff/hkust1_long.in rename to examples/USER/mofff/in.hkust1_long diff --git a/examples/USER/mofff/log.17Jan18.hkust1.g++.1 b/examples/USER/mofff/log.17Jan18.hkust1.g++.1 new file mode 100644 index 0000000000..13074b5054 --- /dev/null +++ b/examples/USER/mofff/log.17Jan18.hkust1.g++.1 @@ -0,0 +1,166 @@ +LAMMPS (17 Jan 2018) +clear +units real +boundary p p p +atom_style full +read_data hkust1.data + triclinic box = (0 0 0) to (26.4408 26.4408 26.4408) with tilt (0 0 0) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 624 atoms + scanning bonds ... + 5 = max bonds/atom + scanning angles ... + 10 = max angles/atom + scanning dihedrals ... + 32 = max dihedrals/atom + scanning impropers ... + 2 = max impropers/atom + reading bonds ... + 792 bonds + reading angles ... + 1536 angles + reading dihedrals ... + 2688 dihedrals + reading impropers ... + 288 impropers + 5 = max # of 1-2 neighbors + 8 = max # of 1-3 neighbors + 20 = max # of 1-4 neighbors + 17 = max # of special neighbors + +neighbor 2.0 bin + + +# ------------------------ MOF-FF FORCE FIELD ------------------------------ + +pair_style buck6d/coul/gauss/dsf 0.9000 12.0000 + +pair_coeff 1 1 10304 3.0612245 457.17971 4.5218516 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW +pair_coeff 1 2 10304 3.0612245 457.17971 4.5218516 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene +pair_coeff 1 3 6157.8178 3.4682081 129.19572 0.78772886 0.73006542 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene +pair_coeff 1 4 23689.598 2.8436019 1636.052 12.696549 0.42066711 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW +pair_coeff 1 5 10576.399 3.1746032 377.27092 2.7176691 0.61999948 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW +pair_coeff 1 6 10304 3.0769231 443.36171 4.2093581 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW +pair_coeff 2 2 10304 3.0612245 457.17971 4.5218516 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene +pair_coeff 2 3 6157.8178 3.4682081 129.19572 0.78772886 0.73006542 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene +pair_coeff 2 4 23689.598 2.8436019 1636.052 12.696549 0.42066711 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW +pair_coeff 2 5 10576.399 3.1746032 377.27092 2.7176691 0.61999948 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW +pair_coeff 2 6 10304 3.0769231 443.36171 4.2093581 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW +pair_coeff 3 3 3680 4 32.805 0.10690769 0.9771554 # buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene <--> buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene +pair_coeff 3 4 14157.243 3.1914894 489.18197 2.5231391 0.45538909 # buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene <--> buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW +pair_coeff 3 5 6320.6076 3.6144578 103.50278 0.44181916 0.75109952 # buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW +pair_coeff 3 6 6157.8178 3.4883721 124.7792 0.72632262 0.73006542 # buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW +pair_coeff 4 4 54464 2.6548673 5679.4311 33.208515 0.34105936 # buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW <--> buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW +pair_coeff 4 5 24315.863 2.9411765 1371.5617 7.9168726 0.42457748 # buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW +pair_coeff 4 6 23689.598 2.8571429 1590.0769 11.87959 0.42066711 # buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW +pair_coeff 5 5 10856 3.2967033 308.7755 1.6022517 0.63272774 # buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW +pair_coeff 5 6 10576.399 3.1914894 365.45138 2.5231391 0.61999948 # buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW +pair_coeff 6 6 10304 3.0927835 429.89352 3.9170177 0.60800971 # buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW + +bond_style hybrid class2 morse + +bond_coeff 5 morse 50.000000 1.451345 1.914000 # morse->(cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW +bond_coeff 4 class2 2.536000 75.465060 -192.435903 286.248406 # mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2)|CuPW +bond_coeff 3 class2 1.094000 390.634200 -996.117210 1481.724350 # mm3->(c3_c2h1@ph,h1_c1@ph)|benzene +bond_coeff 6 class2 1.278000 585.591600 -1493.258580 2221.222138 # mm3->(c3_c1o2@co2,o2_c1cu1@co2)|CuPW +bond_coeff 1 class2 1.394000 509.335200 -1298.804760 1931.972080 # mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene +bond_coeff 2 class2 1.485000 360.635220 -919.619811 1367.934469 # mm3->(c3_c1o2@co2,c3_c3@ph)|CuPW + +angle_style hybrid class2/p6 cosine/buck6d + +angle_coeff 2 class2/p6 117.711000 57.408120 -46.049402 10.553745 -7.558563 13.610890 # mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW +angle_coeff 2 class2/p6 bb 0.0 1.0 1.0 +angle_coeff 2 class2/p6 ba 0.0 0.0 1.0 1.0 +angle_coeff 6 class2/p6 126.814000 13.740540 -11.021849 2.526022 -1.809130 3.257744 # mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW +angle_coeff 6 class2/p6 bb 0.0 1.0 1.0 +angle_coeff 6 class2/p6 ba 0.0 0.0 1.0 1.0 +angle_coeff 7 class2/p6 123.490000 111.075360 -89.098091 20.419778 -14.624589 26.334856 # mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW +angle_coeff 7 class2/p6 bb 14.244120 1.278000 1.278000 +angle_coeff 7 class2/p6 ba 3.309240 3.309240 1.278000 1.278000 +angle_coeff 1 class2/p6 127.050000 53.307540 -42.760159 9.799907 -7.018666 12.638684 # mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene +angle_coeff 1 class2/p6 bb 71.796120 1.394000 1.394000 +angle_coeff 1 class2/p6 ba 6.762360 6.762360 1.394000 1.394000 +angle_coeff 4 class2/p6 84.336000 29.351520 -23.544055 5.395900 -3.864529 6.958951 # mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW +angle_coeff 4 class2/p6 bb 0.0 1.0 1.0 +angle_coeff 4 class2/p6 ba 0.0 0.0 1.0 1.0 +angle_coeff 3 class2/p6 120.350000 36.185820 -29.026127 6.652298 -4.764358 8.579296 # mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene +angle_coeff 3 class2/p6 bb 93.378120 1.394000 1.094000 +angle_coeff 3 class2/p6 ba -25.179000 53.523360 1.394000 1.094000 +angle_coeff 8 class2/p6 115.098000 79.493700 -63.765149 14.613896 -10.466432 18.847160 # mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW +angle_coeff 8 class2/p6 bb 0.0 1.0 1.0 +angle_coeff 8 class2/p6 ba 0.0 0.0 1.0 1.0 +angle_coeff 5 cosine/buck6d 1.978350 4 180.000000 # fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW + +dihedral_style opls + +dihedral_coeff 3 0.000000 0.000000 0.000000 0.000000 # cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW +dihedral_coeff 9 0.000000 4.528000 0.000000 0.000000 # cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW +dihedral_coeff 8 0.000000 0.000000 0.000000 0.000000 # cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW +dihedral_coeff 5 0.000000 1.741000 0.000000 0.000000 # cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW +dihedral_coeff 2 0.000000 6.316000 0.000000 0.000000 # cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene +dihedral_coeff 1 0.000000 4.379000 0.000000 0.000000 # cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene +dihedral_coeff 6 0.000000 0.000000 0.000000 0.609000 # cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW +dihedral_coeff 4 0.000000 0.000000 0.000000 0.000000 # cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW +dihedral_coeff 10 0.000000 0.000000 0.000000 0.000000 # cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW +dihedral_coeff 7 0.000000 0.000000 0.000000 0.000000 # cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW + +improper_style inversion/harmonic + +improper_coeff 1 18.776340 0.000000 # harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW +improper_coeff 3 41.005800 0.000000 # harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW +improper_coeff 2 4.100580 0.000000 # harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene + +special_bonds lj 0.0 0.0 1.0 coul 1.0 1.0 1.0 + 5 = max # of 1-2 neighbors + 8 = max # of 1-3 neighbors + 17 = max # of special neighbors + +# ------------------------ MOF-FF FORCE FIELD END -------------------------- + +run 0 +WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 14 + ghost atom cutoff = 14 + binsize = 7, bins = 4 4 4 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair buck6d/coul/gauss/dsf, perpetual + attributes: half, newton on + pair build: half/bin/newton/tri + stencil: half/bin/3d/newton/tri + bin: standard +WARNING: Inconsistent image flags (../domain.cpp:786) +Per MPI rank memory allocation (min/avg/max) = 21.23 | 21.23 | 21.23 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -11833.81 343.7619 -11490.048 -5.8508834 +Loop time of 9.53674e-07 on 1 procs for 0 steps with 624 atoms + +0.0% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Bond | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 9.537e-07 | | |100.00 + +Nlocal: 624 ave 624 max 624 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 4464 ave 4464 max 4464 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 115368 ave 115368 max 115368 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 115368 +Ave neighs/atom = 184.885 +Ave special neighs/atom = 7.46154 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/USER/mofff/log.17Jan18.hkust1.g++.4 b/examples/USER/mofff/log.17Jan18.hkust1.g++.4 new file mode 100644 index 0000000000..bba6ff5c2e --- /dev/null +++ b/examples/USER/mofff/log.17Jan18.hkust1.g++.4 @@ -0,0 +1,166 @@ +LAMMPS (17 Jan 2018) +clear +units real +boundary p p p +atom_style full +read_data hkust1.data + triclinic box = (0 0 0) to (26.4408 26.4408 26.4408) with tilt (0 0 0) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 624 atoms + scanning bonds ... + 5 = max bonds/atom + scanning angles ... + 10 = max angles/atom + scanning dihedrals ... + 32 = max dihedrals/atom + scanning impropers ... + 2 = max impropers/atom + reading bonds ... + 792 bonds + reading angles ... + 1536 angles + reading dihedrals ... + 2688 dihedrals + reading impropers ... + 288 impropers + 5 = max # of 1-2 neighbors + 8 = max # of 1-3 neighbors + 20 = max # of 1-4 neighbors + 17 = max # of special neighbors + +neighbor 2.0 bin + + +# ------------------------ MOF-FF FORCE FIELD ------------------------------ + +pair_style buck6d/coul/gauss/dsf 0.9000 12.0000 + +pair_coeff 1 1 10304 3.0612245 457.17971 4.5218516 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW +pair_coeff 1 2 10304 3.0612245 457.17971 4.5218516 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene +pair_coeff 1 3 6157.8178 3.4682081 129.19572 0.78772886 0.73006542 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene +pair_coeff 1 4 23689.598 2.8436019 1636.052 12.696549 0.42066711 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW +pair_coeff 1 5 10576.399 3.1746032 377.27092 2.7176691 0.61999948 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW +pair_coeff 1 6 10304 3.0769231 443.36171 4.2093581 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW +pair_coeff 2 2 10304 3.0612245 457.17971 4.5218516 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene +pair_coeff 2 3 6157.8178 3.4682081 129.19572 0.78772886 0.73006542 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene +pair_coeff 2 4 23689.598 2.8436019 1636.052 12.696549 0.42066711 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW +pair_coeff 2 5 10576.399 3.1746032 377.27092 2.7176691 0.61999948 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW +pair_coeff 2 6 10304 3.0769231 443.36171 4.2093581 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW +pair_coeff 3 3 3680 4 32.805 0.10690769 0.9771554 # buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene <--> buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene +pair_coeff 3 4 14157.243 3.1914894 489.18197 2.5231391 0.45538909 # buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene <--> buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW +pair_coeff 3 5 6320.6076 3.6144578 103.50278 0.44181916 0.75109952 # buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW +pair_coeff 3 6 6157.8178 3.4883721 124.7792 0.72632262 0.73006542 # buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW +pair_coeff 4 4 54464 2.6548673 5679.4311 33.208515 0.34105936 # buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW <--> buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW +pair_coeff 4 5 24315.863 2.9411765 1371.5617 7.9168726 0.42457748 # buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW +pair_coeff 4 6 23689.598 2.8571429 1590.0769 11.87959 0.42066711 # buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW +pair_coeff 5 5 10856 3.2967033 308.7755 1.6022517 0.63272774 # buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW +pair_coeff 5 6 10576.399 3.1914894 365.45138 2.5231391 0.61999948 # buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW +pair_coeff 6 6 10304 3.0927835 429.89352 3.9170177 0.60800971 # buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW + +bond_style hybrid class2 morse + +bond_coeff 5 morse 50.000000 1.451345 1.914000 # morse->(cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW +bond_coeff 4 class2 2.536000 75.465060 -192.435903 286.248406 # mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2)|CuPW +bond_coeff 3 class2 1.094000 390.634200 -996.117210 1481.724350 # mm3->(c3_c2h1@ph,h1_c1@ph)|benzene +bond_coeff 6 class2 1.278000 585.591600 -1493.258580 2221.222138 # mm3->(c3_c1o2@co2,o2_c1cu1@co2)|CuPW +bond_coeff 1 class2 1.394000 509.335200 -1298.804760 1931.972080 # mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene +bond_coeff 2 class2 1.485000 360.635220 -919.619811 1367.934469 # mm3->(c3_c1o2@co2,c3_c3@ph)|CuPW + +angle_style hybrid class2/p6 cosine/buck6d + +angle_coeff 2 class2/p6 117.711000 57.408120 -46.049402 10.553745 -7.558563 13.610890 # mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW +angle_coeff 2 class2/p6 bb 0.0 1.0 1.0 +angle_coeff 2 class2/p6 ba 0.0 0.0 1.0 1.0 +angle_coeff 6 class2/p6 126.814000 13.740540 -11.021849 2.526022 -1.809130 3.257744 # mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW +angle_coeff 6 class2/p6 bb 0.0 1.0 1.0 +angle_coeff 6 class2/p6 ba 0.0 0.0 1.0 1.0 +angle_coeff 7 class2/p6 123.490000 111.075360 -89.098091 20.419778 -14.624589 26.334856 # mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW +angle_coeff 7 class2/p6 bb 14.244120 1.278000 1.278000 +angle_coeff 7 class2/p6 ba 3.309240 3.309240 1.278000 1.278000 +angle_coeff 1 class2/p6 127.050000 53.307540 -42.760159 9.799907 -7.018666 12.638684 # mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene +angle_coeff 1 class2/p6 bb 71.796120 1.394000 1.394000 +angle_coeff 1 class2/p6 ba 6.762360 6.762360 1.394000 1.394000 +angle_coeff 4 class2/p6 84.336000 29.351520 -23.544055 5.395900 -3.864529 6.958951 # mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW +angle_coeff 4 class2/p6 bb 0.0 1.0 1.0 +angle_coeff 4 class2/p6 ba 0.0 0.0 1.0 1.0 +angle_coeff 3 class2/p6 120.350000 36.185820 -29.026127 6.652298 -4.764358 8.579296 # mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene +angle_coeff 3 class2/p6 bb 93.378120 1.394000 1.094000 +angle_coeff 3 class2/p6 ba -25.179000 53.523360 1.394000 1.094000 +angle_coeff 8 class2/p6 115.098000 79.493700 -63.765149 14.613896 -10.466432 18.847160 # mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW +angle_coeff 8 class2/p6 bb 0.0 1.0 1.0 +angle_coeff 8 class2/p6 ba 0.0 0.0 1.0 1.0 +angle_coeff 5 cosine/buck6d 1.978350 4 180.000000 # fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW + +dihedral_style opls + +dihedral_coeff 3 0.000000 0.000000 0.000000 0.000000 # cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW +dihedral_coeff 9 0.000000 4.528000 0.000000 0.000000 # cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW +dihedral_coeff 8 0.000000 0.000000 0.000000 0.000000 # cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW +dihedral_coeff 5 0.000000 1.741000 0.000000 0.000000 # cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW +dihedral_coeff 2 0.000000 6.316000 0.000000 0.000000 # cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene +dihedral_coeff 1 0.000000 4.379000 0.000000 0.000000 # cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene +dihedral_coeff 6 0.000000 0.000000 0.000000 0.609000 # cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW +dihedral_coeff 4 0.000000 0.000000 0.000000 0.000000 # cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW +dihedral_coeff 10 0.000000 0.000000 0.000000 0.000000 # cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW +dihedral_coeff 7 0.000000 0.000000 0.000000 0.000000 # cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW + +improper_style inversion/harmonic + +improper_coeff 1 18.776340 0.000000 # harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW +improper_coeff 3 41.005800 0.000000 # harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW +improper_coeff 2 4.100580 0.000000 # harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene + +special_bonds lj 0.0 0.0 1.0 coul 1.0 1.0 1.0 + 5 = max # of 1-2 neighbors + 8 = max # of 1-3 neighbors + 17 = max # of special neighbors + +# ------------------------ MOF-FF FORCE FIELD END -------------------------- + +run 0 +WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 14 + ghost atom cutoff = 14 + binsize = 7, bins = 4 4 4 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair buck6d/coul/gauss/dsf, perpetual + attributes: half, newton on + pair build: half/bin/newton/tri + stencil: half/bin/3d/newton/tri + bin: standard +WARNING: Inconsistent image flags (../domain.cpp:786) +Per MPI rank memory allocation (min/avg/max) = 20.68 | 20.68 | 20.68 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -11833.81 343.7619 -11490.048 -5.8508834 +Loop time of 2.20537e-06 on 4 procs for 0 steps with 624 atoms + +0.0% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Bond | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 2.205e-06 | | |100.00 + +Nlocal: 156 ave 156 max 156 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 2718 ave 2718 max 2718 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 28842 ave 28870 max 28814 min +Histogram: 1 1 0 0 0 0 0 0 1 1 + +Total # of neighbors = 115368 +Ave neighs/atom = 184.885 +Ave special neighs/atom = 7.46154 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/USER/mofff/log.17Jan18.hkust1_long.g++.1 b/examples/USER/mofff/log.17Jan18.hkust1_long.g++.1 new file mode 100644 index 0000000000..8f5d33c067 --- /dev/null +++ b/examples/USER/mofff/log.17Jan18.hkust1_long.g++.1 @@ -0,0 +1,175 @@ +LAMMPS (17 Jan 2018) +clear +units real +boundary p p p +atom_style full +read_data hkust1.data + triclinic box = (0 0 0) to (26.4408 26.4408 26.4408) with tilt (0 0 0) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 624 atoms + scanning bonds ... + 5 = max bonds/atom + scanning angles ... + 10 = max angles/atom + scanning dihedrals ... + 32 = max dihedrals/atom + scanning impropers ... + 2 = max impropers/atom + reading bonds ... + 792 bonds + reading angles ... + 1536 angles + reading dihedrals ... + 2688 dihedrals + reading impropers ... + 288 impropers + 5 = max # of 1-2 neighbors + 8 = max # of 1-3 neighbors + 20 = max # of 1-4 neighbors + 17 = max # of special neighbors + +neighbor 2.0 bin + + +# ------------------------ MOF-FF FORCE FIELD ------------------------------ +kspace_style ewald 1.0e-6 + +pair_style buck6d/coul/gauss/long 0.9 0.9 12.0000 + +pair_coeff 1 1 10304 3.0612245 457.17971 4.5218516 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW +pair_coeff 1 2 10304 3.0612245 457.17971 4.5218516 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene +pair_coeff 1 3 6157.8178 3.4682081 129.19572 0.78772886 0.73006542 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene +pair_coeff 1 4 23689.598 2.8436019 1636.052 12.696549 0.42066711 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW +pair_coeff 1 5 10576.399 3.1746032 377.27092 2.7176691 0.61999948 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW +pair_coeff 1 6 10304 3.0769231 443.36171 4.2093581 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW +pair_coeff 2 2 10304 3.0612245 457.17971 4.5218516 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene +pair_coeff 2 3 6157.8178 3.4682081 129.19572 0.78772886 0.73006542 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene +pair_coeff 2 4 23689.598 2.8436019 1636.052 12.696549 0.42066711 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW +pair_coeff 2 5 10576.399 3.1746032 377.27092 2.7176691 0.61999948 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW +pair_coeff 2 6 10304 3.0769231 443.36171 4.2093581 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW +pair_coeff 3 3 3680 4 32.805 0.10690769 0.9771554 # buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene <--> buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene +pair_coeff 3 4 14157.243 3.1914894 489.18197 2.5231391 0.45538909 # buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene <--> buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW +pair_coeff 3 5 6320.6076 3.6144578 103.50278 0.44181916 0.75109952 # buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW +pair_coeff 3 6 6157.8178 3.4883721 124.7792 0.72632262 0.73006542 # buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW +pair_coeff 4 4 54464 2.6548673 5679.4311 33.208515 0.34105936 # buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW <--> buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW +pair_coeff 4 5 24315.863 2.9411765 1371.5617 7.9168726 0.42457748 # buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW +pair_coeff 4 6 23689.598 2.8571429 1590.0769 11.87959 0.42066711 # buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW +pair_coeff 5 5 10856 3.2967033 308.7755 1.6022517 0.63272774 # buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW +pair_coeff 5 6 10576.399 3.1914894 365.45138 2.5231391 0.61999948 # buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW +pair_coeff 6 6 10304 3.0927835 429.89352 3.9170177 0.60800971 # buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW + +bond_style hybrid class2 morse + +bond_coeff 5 morse 50.000000 1.451345 1.914000 # morse->(cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW +bond_coeff 4 class2 2.536000 75.465060 -192.435903 286.248406 # mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2)|CuPW +bond_coeff 3 class2 1.094000 390.634200 -996.117210 1481.724350 # mm3->(c3_c2h1@ph,h1_c1@ph)|benzene +bond_coeff 6 class2 1.278000 585.591600 -1493.258580 2221.222138 # mm3->(c3_c1o2@co2,o2_c1cu1@co2)|CuPW +bond_coeff 1 class2 1.394000 509.335200 -1298.804760 1931.972080 # mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene +bond_coeff 2 class2 1.485000 360.635220 -919.619811 1367.934469 # mm3->(c3_c1o2@co2,c3_c3@ph)|CuPW + +angle_style hybrid class2/p6 cosine/buck6d + +angle_coeff 2 class2/p6 117.711000 57.408120 -46.049402 10.553745 -7.558563 13.610890 # mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW +angle_coeff 2 class2/p6 bb 0.0 1.0 1.0 +angle_coeff 2 class2/p6 ba 0.0 0.0 1.0 1.0 +angle_coeff 6 class2/p6 126.814000 13.740540 -11.021849 2.526022 -1.809130 3.257744 # mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW +angle_coeff 6 class2/p6 bb 0.0 1.0 1.0 +angle_coeff 6 class2/p6 ba 0.0 0.0 1.0 1.0 +angle_coeff 7 class2/p6 123.490000 111.075360 -89.098091 20.419778 -14.624589 26.334856 # mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW +angle_coeff 7 class2/p6 bb 14.244120 1.278000 1.278000 +angle_coeff 7 class2/p6 ba 3.309240 3.309240 1.278000 1.278000 +angle_coeff 1 class2/p6 127.050000 53.307540 -42.760159 9.799907 -7.018666 12.638684 # mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene +angle_coeff 1 class2/p6 bb 71.796120 1.394000 1.394000 +angle_coeff 1 class2/p6 ba 6.762360 6.762360 1.394000 1.394000 +angle_coeff 4 class2/p6 84.336000 29.351520 -23.544055 5.395900 -3.864529 6.958951 # mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW +angle_coeff 4 class2/p6 bb 0.0 1.0 1.0 +angle_coeff 4 class2/p6 ba 0.0 0.0 1.0 1.0 +angle_coeff 3 class2/p6 120.350000 36.185820 -29.026127 6.652298 -4.764358 8.579296 # mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene +angle_coeff 3 class2/p6 bb 93.378120 1.394000 1.094000 +angle_coeff 3 class2/p6 ba -25.179000 53.523360 1.394000 1.094000 +angle_coeff 8 class2/p6 115.098000 79.493700 -63.765149 14.613896 -10.466432 18.847160 # mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW +angle_coeff 8 class2/p6 bb 0.0 1.0 1.0 +angle_coeff 8 class2/p6 ba 0.0 0.0 1.0 1.0 +angle_coeff 5 cosine/buck6d 1.978350 4 180.000000 #1.0 # fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW + +dihedral_style opls + +dihedral_coeff 3 0.000000 0.000000 0.000000 0.000000 # cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW +dihedral_coeff 9 0.000000 4.528000 0.000000 0.000000 # cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW +dihedral_coeff 8 0.000000 0.000000 0.000000 0.000000 # cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW +dihedral_coeff 5 0.000000 1.741000 0.000000 0.000000 # cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW +dihedral_coeff 2 0.000000 6.316000 0.000000 0.000000 # cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene +dihedral_coeff 1 0.000000 4.379000 0.000000 0.000000 # cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene +dihedral_coeff 6 0.000000 0.000000 0.000000 0.609000 # cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW +dihedral_coeff 4 0.000000 0.000000 0.000000 0.000000 # cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW +dihedral_coeff 10 0.000000 0.000000 0.000000 0.000000 # cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW +dihedral_coeff 7 0.000000 0.000000 0.000000 0.000000 # cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW + +improper_style inversion/harmonic + +improper_coeff 1 18.776340 0.000000 # harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW +improper_coeff 3 41.005800 0.000000 # harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW +improper_coeff 2 4.100580 0.000000 # harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene + +special_bonds lj 0.0 0.0 1.0 coul 1.0 1.0 1.0 + 5 = max # of 1-2 neighbors + 8 = max # of 1-3 neighbors + 17 = max # of special neighbors + +# ------------------------ MOF-FF FORCE FIELD END -------------------------- + +run 0 +WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) +Ewald initialization ... +WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:321) + G vector (1/distance) = 0.267593 + estimated absolute RMS force accuracy = 0.000333665 + estimated relative force accuracy = 1.00482e-06 + KSpace vectors: actual max1d max3d = 1054 8 2456 + kxmax kymax kzmax = 8 8 8 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 14 + ghost atom cutoff = 14 + binsize = 7, bins = 4 4 4 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair buck6d/coul/gauss/long, perpetual + attributes: half, newton on + pair build: half/bin/newton/tri + stencil: half/bin/3d/newton/tri + bin: standard +WARNING: Inconsistent image flags (../domain.cpp:786) +Per MPI rank memory allocation (min/avg/max) = 34.64 | 34.64 | 34.64 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -16541.109 343.7619 -16197.347 -629.64956 +Loop time of 9.53674e-07 on 1 procs for 0 steps with 624 atoms + +0.0% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Bond | 0 | 0 | 0 | 0.0 | 0.00 +Kspace | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 9.537e-07 | | |100.00 + +Nlocal: 624 ave 624 max 624 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 4464 ave 4464 max 4464 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 115368 ave 115368 max 115368 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 115368 +Ave neighs/atom = 184.885 +Ave special neighs/atom = 7.46154 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/USER/mofff/log.17Jan18.hkust1_long.g++.4 b/examples/USER/mofff/log.17Jan18.hkust1_long.g++.4 new file mode 100644 index 0000000000..8201f7da00 --- /dev/null +++ b/examples/USER/mofff/log.17Jan18.hkust1_long.g++.4 @@ -0,0 +1,175 @@ +LAMMPS (17 Jan 2018) +clear +units real +boundary p p p +atom_style full +read_data hkust1.data + triclinic box = (0 0 0) to (26.4408 26.4408 26.4408) with tilt (0 0 0) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 624 atoms + scanning bonds ... + 5 = max bonds/atom + scanning angles ... + 10 = max angles/atom + scanning dihedrals ... + 32 = max dihedrals/atom + scanning impropers ... + 2 = max impropers/atom + reading bonds ... + 792 bonds + reading angles ... + 1536 angles + reading dihedrals ... + 2688 dihedrals + reading impropers ... + 288 impropers + 5 = max # of 1-2 neighbors + 8 = max # of 1-3 neighbors + 20 = max # of 1-4 neighbors + 17 = max # of special neighbors + +neighbor 2.0 bin + + +# ------------------------ MOF-FF FORCE FIELD ------------------------------ +kspace_style ewald 1.0e-6 + +pair_style buck6d/coul/gauss/long 0.9 0.9 12.0000 + +pair_coeff 1 1 10304 3.0612245 457.17971 4.5218516 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW +pair_coeff 1 2 10304 3.0612245 457.17971 4.5218516 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene +pair_coeff 1 3 6157.8178 3.4682081 129.19572 0.78772886 0.73006542 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene +pair_coeff 1 4 23689.598 2.8436019 1636.052 12.696549 0.42066711 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW +pair_coeff 1 5 10576.399 3.1746032 377.27092 2.7176691 0.61999948 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW +pair_coeff 1 6 10304 3.0769231 443.36171 4.2093581 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW +pair_coeff 2 2 10304 3.0612245 457.17971 4.5218516 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene +pair_coeff 2 3 6157.8178 3.4682081 129.19572 0.78772886 0.73006542 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene +pair_coeff 2 4 23689.598 2.8436019 1636.052 12.696549 0.42066711 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW +pair_coeff 2 5 10576.399 3.1746032 377.27092 2.7176691 0.61999948 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW +pair_coeff 2 6 10304 3.0769231 443.36171 4.2093581 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW +pair_coeff 3 3 3680 4 32.805 0.10690769 0.9771554 # buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene <--> buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene +pair_coeff 3 4 14157.243 3.1914894 489.18197 2.5231391 0.45538909 # buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene <--> buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW +pair_coeff 3 5 6320.6076 3.6144578 103.50278 0.44181916 0.75109952 # buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW +pair_coeff 3 6 6157.8178 3.4883721 124.7792 0.72632262 0.73006542 # buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW +pair_coeff 4 4 54464 2.6548673 5679.4311 33.208515 0.34105936 # buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW <--> buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW +pair_coeff 4 5 24315.863 2.9411765 1371.5617 7.9168726 0.42457748 # buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW +pair_coeff 4 6 23689.598 2.8571429 1590.0769 11.87959 0.42066711 # buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW +pair_coeff 5 5 10856 3.2967033 308.7755 1.6022517 0.63272774 # buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW +pair_coeff 5 6 10576.399 3.1914894 365.45138 2.5231391 0.61999948 # buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW +pair_coeff 6 6 10304 3.0927835 429.89352 3.9170177 0.60800971 # buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW + +bond_style hybrid class2 morse + +bond_coeff 5 morse 50.000000 1.451345 1.914000 # morse->(cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW +bond_coeff 4 class2 2.536000 75.465060 -192.435903 286.248406 # mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2)|CuPW +bond_coeff 3 class2 1.094000 390.634200 -996.117210 1481.724350 # mm3->(c3_c2h1@ph,h1_c1@ph)|benzene +bond_coeff 6 class2 1.278000 585.591600 -1493.258580 2221.222138 # mm3->(c3_c1o2@co2,o2_c1cu1@co2)|CuPW +bond_coeff 1 class2 1.394000 509.335200 -1298.804760 1931.972080 # mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene +bond_coeff 2 class2 1.485000 360.635220 -919.619811 1367.934469 # mm3->(c3_c1o2@co2,c3_c3@ph)|CuPW + +angle_style hybrid class2/p6 cosine/buck6d + +angle_coeff 2 class2/p6 117.711000 57.408120 -46.049402 10.553745 -7.558563 13.610890 # mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW +angle_coeff 2 class2/p6 bb 0.0 1.0 1.0 +angle_coeff 2 class2/p6 ba 0.0 0.0 1.0 1.0 +angle_coeff 6 class2/p6 126.814000 13.740540 -11.021849 2.526022 -1.809130 3.257744 # mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW +angle_coeff 6 class2/p6 bb 0.0 1.0 1.0 +angle_coeff 6 class2/p6 ba 0.0 0.0 1.0 1.0 +angle_coeff 7 class2/p6 123.490000 111.075360 -89.098091 20.419778 -14.624589 26.334856 # mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW +angle_coeff 7 class2/p6 bb 14.244120 1.278000 1.278000 +angle_coeff 7 class2/p6 ba 3.309240 3.309240 1.278000 1.278000 +angle_coeff 1 class2/p6 127.050000 53.307540 -42.760159 9.799907 -7.018666 12.638684 # mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene +angle_coeff 1 class2/p6 bb 71.796120 1.394000 1.394000 +angle_coeff 1 class2/p6 ba 6.762360 6.762360 1.394000 1.394000 +angle_coeff 4 class2/p6 84.336000 29.351520 -23.544055 5.395900 -3.864529 6.958951 # mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW +angle_coeff 4 class2/p6 bb 0.0 1.0 1.0 +angle_coeff 4 class2/p6 ba 0.0 0.0 1.0 1.0 +angle_coeff 3 class2/p6 120.350000 36.185820 -29.026127 6.652298 -4.764358 8.579296 # mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene +angle_coeff 3 class2/p6 bb 93.378120 1.394000 1.094000 +angle_coeff 3 class2/p6 ba -25.179000 53.523360 1.394000 1.094000 +angle_coeff 8 class2/p6 115.098000 79.493700 -63.765149 14.613896 -10.466432 18.847160 # mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW +angle_coeff 8 class2/p6 bb 0.0 1.0 1.0 +angle_coeff 8 class2/p6 ba 0.0 0.0 1.0 1.0 +angle_coeff 5 cosine/buck6d 1.978350 4 180.000000 #1.0 # fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW + +dihedral_style opls + +dihedral_coeff 3 0.000000 0.000000 0.000000 0.000000 # cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW +dihedral_coeff 9 0.000000 4.528000 0.000000 0.000000 # cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW +dihedral_coeff 8 0.000000 0.000000 0.000000 0.000000 # cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW +dihedral_coeff 5 0.000000 1.741000 0.000000 0.000000 # cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW +dihedral_coeff 2 0.000000 6.316000 0.000000 0.000000 # cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene +dihedral_coeff 1 0.000000 4.379000 0.000000 0.000000 # cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene +dihedral_coeff 6 0.000000 0.000000 0.000000 0.609000 # cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW +dihedral_coeff 4 0.000000 0.000000 0.000000 0.000000 # cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW +dihedral_coeff 10 0.000000 0.000000 0.000000 0.000000 # cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW +dihedral_coeff 7 0.000000 0.000000 0.000000 0.000000 # cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW + +improper_style inversion/harmonic + +improper_coeff 1 18.776340 0.000000 # harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW +improper_coeff 3 41.005800 0.000000 # harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW +improper_coeff 2 4.100580 0.000000 # harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene + +special_bonds lj 0.0 0.0 1.0 coul 1.0 1.0 1.0 + 5 = max # of 1-2 neighbors + 8 = max # of 1-3 neighbors + 17 = max # of special neighbors + +# ------------------------ MOF-FF FORCE FIELD END -------------------------- + +run 0 +WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) +Ewald initialization ... +WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:321) + G vector (1/distance) = 0.267593 + estimated absolute RMS force accuracy = 0.000333665 + estimated relative force accuracy = 1.00482e-06 + KSpace vectors: actual max1d max3d = 1054 8 2456 + kxmax kymax kzmax = 8 8 8 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 14 + ghost atom cutoff = 14 + binsize = 7, bins = 4 4 4 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair buck6d/coul/gauss/long, perpetual + attributes: half, newton on + pair build: half/bin/newton/tri + stencil: half/bin/3d/newton/tri + bin: standard +WARNING: Inconsistent image flags (../domain.cpp:786) +Per MPI rank memory allocation (min/avg/max) = 34.1 | 34.1 | 34.1 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -16541.109 343.7619 -16197.347 -629.64956 +Loop time of 6.13928e-06 on 4 procs for 0 steps with 624 atoms + +0.0% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Bond | 0 | 0 | 0 | 0.0 | 0.00 +Kspace | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 6.139e-06 | | |100.00 + +Nlocal: 156 ave 156 max 156 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 2718 ave 2718 max 2718 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 28842 ave 28870 max 28814 min +Histogram: 1 1 0 0 0 0 0 0 1 1 + +Total # of neighbors = 115368 +Ave neighs/atom = 184.885 +Ave special neighs/atom = 7.46154 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:00 -- GitLab From c3d1cee5f982672a4882024b1e869643ddb91798 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 2 Feb 2018 09:23:02 +0100 Subject: [PATCH 036/134] try to use OS-provided (and obsoleted) RPC headers for XDR. always use bundled code --- cmake/CMakeLists.txt | 7 ------- doc/src/Section_start.txt | 6 ------ doc/src/dump.txt | 15 +-------------- src/MISC/dump_xtc.h | 6 ------ src/MISC/xdr_compat.cpp | 8 -------- 5 files changed, 1 insertion(+), 41 deletions(-) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index 478785b3cb..be319e2160 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -170,13 +170,6 @@ if(ENABLE_KSPACE) endif() endif() -if(ENABLE_MISC) - option(LAMMPS_XDR "include XDR compatibility files for doing particle dumps in XTC format" OFF) - if(LAMMPS_XDR) - add_definitions(-DLAMMPS_XDR) # for liblammps - endif() -endif() - if(ENABLE_MSCG OR ENABLE_USER-ATC OR ENABLE_USER-AWPMD OR ENABLE_USER-QUIP OR ENABLE_LATTE) find_package(LAPACK) if(NOT LAPACK_FOUND) diff --git a/doc/src/Section_start.txt b/doc/src/Section_start.txt index 7761f77233..affcae1e54 100644 --- a/doc/src/Section_start.txt +++ b/doc/src/Section_start.txt @@ -259,7 +259,6 @@ within the LAMMPS code. The options that are currently recognized are: -DLAMMPS_PNG -DLAMMPS_FFMPEG -DLAMMPS_MEMALIGN --DLAMMPS_XDR -DLAMMPS_SMALLBIG -DLAMMPS_BIGBIG -DLAMMPS_SMALLSMALL @@ -308,11 +307,6 @@ has to be aligned on larger than default byte boundaries (e.g. 16 bytes instead of 8 bytes on x86 type platforms) for optimal performance. -If you use -DLAMMPS_XDR, the build will include XDR compatibility -files for doing particle dumps in XTC format. This is only necessary -if your platform does have its own XDR files available. See the -Restrictions section of the "dump"_dump.html command for details. - Use at most one of the -DLAMMPS_SMALLBIG, -DLAMMPS_BIGBIG, -DLAMMPS_SMALLSMALL settings. The default is -DLAMMPS_SMALLBIG. These settings refer to use of 4-byte (small) vs 8-byte (big) integers diff --git a/doc/src/dump.txt b/doc/src/dump.txt index 69a00eb473..baaa12804d 100644 --- a/doc/src/dump.txt +++ b/doc/src/dump.txt @@ -649,20 +649,7 @@ LAMMPS"_Section_start.html#start_3 section for more info. The {xtc} style is part of the MISC package. It is only enabled if LAMMPS was built with that package. See the "Making -LAMMPS"_Section_start.html#start_3 section for more info. This is -because some machines may not support the low-level XDR data format -that XTC files are written with, which will result in a compile-time -error when a low-level include file is not found. Putting this style -in a package makes it easy to exclude from a LAMMPS build for those -machines. However, the MISC package also includes two compatibility -header files and associated functions, which should be a suitable -substitute on machines that do not have the appropriate native header -files. This option can be invoked at build time by adding --DLAMMPS_XDR to the CCFLAGS variable in the appropriate low-level -Makefile, e.g. src/MAKE/Makefile.foo. This compatibility mode has -been tested successfully on Cray XT3/XT4/XT5 and IBM BlueGene/L -machines and should also work on IBM BG/P, and Windows XP/Vista/7 -machines. +LAMMPS"_Section_start.html#start_3 section for more info. [Related commands:] diff --git a/src/MISC/dump_xtc.h b/src/MISC/dump_xtc.h index 9be66ca21d..3fcc89f4ba 100644 --- a/src/MISC/dump_xtc.h +++ b/src/MISC/dump_xtc.h @@ -21,13 +21,7 @@ DumpStyle(xtc,DumpXTC) #define LMP_DUMP_XTC_H #include "dump.h" - -#ifdef LAMMPS_XDR #include "xdr_compat.h" -#else -#include "rpc/rpc.h" -#include "rpc/xdr.h" -#endif namespace LAMMPS_NS { diff --git a/src/MISC/xdr_compat.cpp b/src/MISC/xdr_compat.cpp index 12bc777b90..9483070fee 100644 --- a/src/MISC/xdr_compat.cpp +++ b/src/MISC/xdr_compat.cpp @@ -1,5 +1,3 @@ -#ifdef LAMMPS_XDR - #include #include #include @@ -714,9 +712,3 @@ xdrstdio_putuint32 (XDR *xdrs, xdr_uint32_t *ip) } #endif -#else -/* satisfy compilers that do not like to compile empty files. */ -static void i_am_a_dummy_subroutine(void) { - return; -} -#endif -- GitLab From bfcb71a8bee08f3070414891f0f8f7a5c056f495 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 2 Feb 2018 09:27:09 +0100 Subject: [PATCH 037/134] add package file to .gitignore --- src/.gitignore | 10 ++++++++++ 1 file changed, 10 insertions(+) diff --git a/src/.gitignore b/src/.gitignore index 6ffc34cfe7..f6cb63f613 100644 --- a/src/.gitignore +++ b/src/.gitignore @@ -134,6 +134,10 @@ /angle_charmm.h /angle_class2.cpp /angle_class2.h +/angle_class2_p6.cpp +/angle_class2_p6.h +/angle_cosine_buck6d.cpp +/angle_cosine_buck6d.h /angle_cosine.cpp /angle_cosine.h /angle_cosine_delta.cpp @@ -604,6 +608,8 @@ /improper_harmonic.h /improper_hybrid.cpp /improper_hybrid.h +/improper_inversion_harmonic.cpp +/improper_inversion_harmonic.h /improper_ring.cpp /improper_ring.h /improper_umbrella.cpp @@ -649,6 +655,10 @@ /pair_buck_coul.h /pair_buck_long_coul_long.cpp /pair_buck_long_coul_long.h +/pair_buck6d_coul_gauss_dsf.cpp +/pair_buck6d_coul_gauss_dsf.h +/pair_buck6d_coul_gauss_long.cpp +/pair_buck6d_coul_gauss_long.h /pair_cdeam.cpp /pair_cdeam.h /pair_cg_cmm.cpp -- GitLab From 2ff278defac0b6ad4cad1302933f374478017b5d Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 2 Feb 2018 10:02:44 +0100 Subject: [PATCH 038/134] fully integrate ufm into documentation --- doc/src/Section_commands.txt | 1 + doc/src/lammps.book | 1 + doc/src/pairs.txt | 1 + 3 files changed, 3 insertions(+) diff --git a/doc/src/Section_commands.txt b/doc/src/Section_commands.txt index e816c8831b..d74d8c897d 100644 --- a/doc/src/Section_commands.txt +++ b/doc/src/Section_commands.txt @@ -1021,6 +1021,7 @@ KOKKOS, o = USER-OMP, t = OPT. "tip4p/cut (o)"_pair_coul.html, "tip4p/long (o)"_pair_coul.html, "tri/lj"_pair_tri_lj.html, +"ufm (got)"_pair_ufm.html, "vashishta (ko)"_pair_vashishta.html, "vashishta/table (o)"_pair_vashishta.html, "yukawa (go)"_pair_yukawa.html, diff --git a/doc/src/lammps.book b/doc/src/lammps.book index 0691f43e9b..83f060977b 100644 --- a/doc/src/lammps.book +++ b/doc/src/lammps.book @@ -511,6 +511,7 @@ pair_tersoff_mod.html pair_tersoff_zbl.html pair_thole.html pair_tri_lj.html +pair_ufm.html pair_vashishta.html pair_yukawa.html pair_yukawa_colloid.html diff --git a/doc/src/pairs.txt b/doc/src/pairs.txt index ec21b7a02e..d694aed8d7 100644 --- a/doc/src/pairs.txt +++ b/doc/src/pairs.txt @@ -100,6 +100,7 @@ Pair Styles :h1 pair_tersoff_zbl pair_thole pair_tri_lj + pair_ufm pair_vashishta pair_yukawa pair_yukawa_colloid -- GitLab From 85fdf9eaba2b94430f2c207c833bac35b95df64c Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 2 Feb 2018 10:10:27 +0100 Subject: [PATCH 039/134] make links to papers unique across files --- doc/src/fix_ti_spring.txt | 10 +++++----- doc/src/pair_ufm.txt | 6 +++--- 2 files changed, 8 insertions(+), 8 deletions(-) diff --git a/doc/src/fix_ti_spring.txt b/doc/src/fix_ti_spring.txt index afb1dcf8ff..191f9e7c6b 100644 --- a/doc/src/fix_ti_spring.txt +++ b/doc/src/fix_ti_spring.txt @@ -34,7 +34,7 @@ by performing a nonequilibrium thermodynamic integration between the solid of interest and an Einstein crystal. A detailed explanation of how to use this command and choose its parameters for optimal performance and accuracy is given in the paper by -"Freitas"_#Freitas. The paper also presents a short summary of the +"Freitas"_#Freitas1. The paper also presents a short summary of the theory of nonequilibrium thermodynamic integrations. The thermodynamic integration procedure is performed by rescaling the @@ -67,13 +67,13 @@ of lambda is kept equal to zero and the fix has no other effect on the dynamics of the system. The processes described above is known as nonequilibrium thermodynamic -integration and is has been shown ("Freitas"_#Freitas) to present a +integration and is has been shown ("Freitas"_#Freitas1) to present a much superior efficiency when compared to standard equilibrium methods. The reason why the switching it is made in both directions (potential to Einstein crystal and back) is to eliminate the dissipated heat due to the nonequilibrium process. Further details about nonequilibrium thermodynamic integration and its implementation -in LAMMPS is available in "Freitas"_#Freitas. +in LAMMPS is available in "Freitas"_#Freitas1. The {function} keyword allows the use of two different lambda paths. Option {1} results in a constant rate of change of lambda with @@ -94,7 +94,7 @@ thermodynamic integration. The use of option {2} is recommended since it results in better accuracy and less dissipation without any increase in computational resources cost. -NOTE: As described in "Freitas"_#Freitas, it is important to keep the +NOTE: As described in "Freitas"_#Freitas1, it is important to keep the center-of-mass fixed during the thermodynamic integration. A nonzero total velocity will result in divergences during the integration due to the fact that the atoms are 'attached' to their equilibrium @@ -156,7 +156,7 @@ The keyword default is function = 1. :line -:link(Freitas) +:link(Freitas1) [(Freitas)] Freitas, Asta, and de Koning, Computational Materials Science, 112, 333 (2016). diff --git a/doc/src/pair_ufm.txt b/doc/src/pair_ufm.txt index 2be35b0d4b..88a22864cc 100644 --- a/doc/src/pair_ufm.txt +++ b/doc/src/pair_ufm.txt @@ -62,7 +62,7 @@ of a run: variable prefactor equal ramp(10,100) fix 1 all adapt 1 pair ufm epsilon * * v_prefactor :pre -NOTE: The thermodynamic integration procedure can be performed with this potential using "fix adapt"_fix_adapt.html. This command will rescale the force on each atom by varying a scale variable, which always starts with value 1.0. The syntax is the same described above, however, changing epsilon to scale. A detailed explanation of how to use this command and perform nonequilibrium thermodynamic integration in LAMMPS is given in the paper by "(Freitas)"_#Freitas. +NOTE: The thermodynamic integration procedure can be performed with this potential using "fix adapt"_fix_adapt.html. This command will rescale the force on each atom by varying a scale variable, which always starts with value 1.0. The syntax is the same described above, however, changing epsilon to scale. A detailed explanation of how to use this command and perform nonequilibrium thermodynamic integration in LAMMPS is given in the paper by "(Freitas)"_#Freitas2. :line @@ -131,5 +131,5 @@ This pair style can only be used via the {pair} keyword of the [(Paula Leite2016)] Paula Leite , Freitas, Azevedo, and de Koning, J Chem Phys, 126, 044509 (2016). -:link(Freitas) -[(Freitas)] Freitas, Asta, and de Koning, Computational Materials Science, 112, 333 (2016). \ No newline at end of file +:link(Freitas2) +[(Freitas)] Freitas, Asta, and de Koning, Computational Materials Science, 112, 333 (2016). -- GitLab From 1d403b2aa344fa9849f030b5550f37f64bb021e3 Mon Sep 17 00:00:00 2001 From: Aidan Thompson Date: Mon, 5 Feb 2018 13:29:14 -0700 Subject: [PATCH 040/134] Added warning to discourage use of group all and fixed some segfault cases --- doc/src/fix_gcmc.txt | 10 +++++-- examples/gcmc/in.gcmc.co2 | 8 +++--- examples/gcmc/in.gcmc.lj | 8 ++++-- src/MC/fix_gcmc.cpp | 55 ++++++++++++++++++++++++++------------- src/MC/fix_gcmc.h | 13 +++++++-- 5 files changed, 66 insertions(+), 28 deletions(-) diff --git a/doc/src/fix_gcmc.txt b/doc/src/fix_gcmc.txt index c78142a999..38f0fb95ce 100644 --- a/doc/src/fix_gcmc.txt +++ b/doc/src/fix_gcmc.txt @@ -95,8 +95,8 @@ which will result in roughly one MC move per atom or molecule per MC cycle. All inserted particles are always added to two groups: the default -group "all" and the fix group specified in the fix command (which can -also be "all"). In addition, particles are also added to any groups +group "all" and the fix group specified in the fix command. +In addition, particles are also added to any groups specified by the {group} and {grouptype} keywords. If inserted particles are individual atoms, they are assigned the atom type given by the type argument. If they are molecules, the type argument has no @@ -104,6 +104,12 @@ effect and must be set to zero. Instead, the type of each atom in the inserted molecule is specified in the file read by the "molecule"_molecule.html command. +NOTE: Care should be taken to apply fix gcmc only to +a group that contains only those atoms and molecules +that you wish to manipulate using Monte Carlo. +Hence it is generally not a good idea to specify +the default group "all" in the fix command, although it is allowed. + This fix cannot be used to perform GCMC insertions of gas atoms or molecules other than the exchanged type, but GCMC deletions, and MC translations, and rotations can be performed on any atom/molecule in diff --git a/examples/gcmc/in.gcmc.co2 b/examples/gcmc/in.gcmc.co2 index 128f05b489..bb6916fc48 100644 --- a/examples/gcmc/in.gcmc.co2 +++ b/examples/gcmc/in.gcmc.co2 @@ -58,21 +58,21 @@ timestep 1.0 # rigid constraints with thermostat -fix myrigidnvt all rigid/nvt/small molecule temp ${temp} ${temp} 100 mol co2mol +fix myrigidnvt co2 rigid/nvt/small molecule temp ${temp} ${temp} 100 mol co2mol fix_modify myrigidnvt dynamic/dof no # gcmc variable tfac equal 5.0/3.0 # (3 trans + 2 rot)/(3 trans) -fix mygcmc all gcmc 100 100 0 0 54341 ${temp} ${mu} ${disp} mol & +fix mygcmc co2 gcmc 100 100 0 0 54341 ${temp} ${mu} ${disp} mol & co2mol tfac_insert ${tfac} group co2 rigid myrigidnvt # atom counts variable carbon atom "type==1" variable oxygen atom "type==2" -group carbon dynamic all var carbon -group oxygen dynamic all var oxygen +group carbon dynamic co2 var carbon +group oxygen dynamic co2 var oxygen variable nC equal count(carbon) variable nO equal count(oxygen) diff --git a/examples/gcmc/in.gcmc.lj b/examples/gcmc/in.gcmc.lj index 3fe78efb25..a1c7c6eb10 100644 --- a/examples/gcmc/in.gcmc.lj +++ b/examples/gcmc/in.gcmc.lj @@ -29,14 +29,18 @@ create_box 1 box pair_coeff * * 1.0 1.0 mass * 1.0 +# we recommend setting up a dedicated group for gcmc + +group gcmcgroup type 1 + # gcmc -fix mygcmc all gcmc 1 100 100 1 29494 ${temp} ${mu} ${disp} +fix mygcmc gcmcgroup gcmc 1 100 100 1 29494 ${temp} ${mu} ${disp} # atom count variable type1 atom "type==1" -group type1 dynamic all var type1 +group type1 dynamic gcmcgroup var type1 variable n1 equal count(type1) # averaging diff --git a/src/MC/fix_gcmc.cpp b/src/MC/fix_gcmc.cpp index a50ca0fd21..f6843eb0a3 100644 --- a/src/MC/fix_gcmc.cpp +++ b/src/MC/fix_gcmc.cpp @@ -72,7 +72,8 @@ enum{MOVEATOM,MOVEMOL}; // movemode FixGCMC::FixGCMC(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg), idregion(NULL), full_flag(0), ngroups(0), groupstrings(NULL), ngrouptypes(0), grouptypestrings(NULL), - grouptypebits(NULL), grouptypes(NULL), local_gas_list(NULL), molcoords(NULL), random_equal(NULL), random_unequal(NULL), + grouptypebits(NULL), grouptypes(NULL), local_gas_list(NULL), molcoords(NULL), molq(NULL), molimage(NULL), + random_equal(NULL), random_unequal(NULL), fixrigid(NULL), fixshake(NULL), idrigid(NULL), idshake(NULL) { if (narg < 11) error->all(FLERR,"Illegal fix gcmc command"); @@ -199,8 +200,8 @@ FixGCMC::FixGCMC(LAMMPS *lmp, int narg, char **arg) : if (exchmode == EXCHATOM) natoms_per_molecule = 1; else natoms_per_molecule = onemols[imol]->natoms; - nmaxmolcoords = natoms_per_molecule; - memory->create(molcoords,nmaxmolcoords,3,"gcmc:molcoords"); + nmaxmolatoms = natoms_per_molecule; + grow_molecule_arrays(nmaxmolatoms); // compute the number of MC cycles that occur nevery timesteps @@ -513,7 +514,7 @@ void FixGCMC::init() "Fix gcmc cannot exchange individual atoms belonging to a molecule"); } - // if molecules are exchanged are moves, check for unset mol IDs + // if molecules are exchanged or moved, check for unset mol IDs if (exchmode == EXCHMOL || movemode == MOVEMOL) { tagint *molecule = atom->molecule; @@ -683,6 +684,12 @@ void FixGCMC::init() imagezero = ((imageint) IMGMAX << IMG2BITS) | ((imageint) IMGMAX << IMGBITS) | IMGMAX; + // warning if group id is "all" + + if (groupbit & 1) + error->warning(FLERR, "Fix gcmc is being applied " + "to the default group all"); + // construct group bitmask for all new atoms // aggregated over all group keywords @@ -1153,10 +1160,8 @@ void FixGCMC::attempt_molecule_rotation() } } - if (nmolcoords > nmaxmolcoords) { - nmaxmolcoords = nmolcoords; - molcoords = memory->grow(molcoords,nmaxmolcoords,3,"gcmc:molcoords"); - } + if (nmolcoords > nmaxmolatoms) + grow_molecule_arrays(nmolcoords); double com[3]; com[0] = com[1] = com[2] = 0.0; @@ -1816,10 +1821,8 @@ void FixGCMC::attempt_molecule_rotation_full() } } - if (nmolcoords > nmaxmolcoords) { - nmaxmolcoords = nmolcoords; - molcoords = memory->grow(molcoords,nmaxmolcoords,3,"gcmc:molcoords"); - } + if (nmolcoords > nmaxmolatoms) + grow_molecule_arrays(nmolcoords); double com[3]; com[0] = com[1] = com[2] = 0.0; @@ -1844,14 +1847,14 @@ void FixGCMC::attempt_molecule_rotation_full() double **x = atom->x; imageint *image = atom->image; - imageint image_orig[natoms_per_molecule]; + int n = 0; for (int i = 0; i < atom->nlocal; i++) { if (mask[i] & molecule_group_bit) { molcoords[n][0] = x[i][0]; molcoords[n][1] = x[i][1]; molcoords[n][2] = x[i][2]; - image_orig[n] = image[i]; + molimage[n] = image[i]; double xtmp[3]; domain->unmap(x[i],image[i],xtmp); xtmp[0] -= com[0]; @@ -1884,7 +1887,7 @@ void FixGCMC::attempt_molecule_rotation_full() x[i][0] = molcoords[n][0]; x[i][1] = molcoords[n][1]; x[i][2] = molcoords[n][2]; - image[i] = image_orig[n]; + image[i] = molimage[n]; n++; } } @@ -1906,8 +1909,17 @@ void FixGCMC::attempt_molecule_deletion_full() double energy_before = energy_stored; + // check nmolq, grow arrays if necessary + + int nmolq = 0; + for (int i = 0; i < atom->nlocal; i++) + if (atom->molecule[i] == deletion_molecule) + if (atom->q_flag) nmolq++; + + if (nmolq > nmaxmolatoms) + grow_molecule_arrays(nmolq); + int m = 0; - double q_tmp[natoms_per_molecule]; int tmpmask[atom->nlocal]; for (int i = 0; i < atom->nlocal; i++) { if (atom->molecule[i] == deletion_molecule) { @@ -1915,7 +1927,7 @@ void FixGCMC::attempt_molecule_deletion_full() atom->mask[i] = exclusion_group_bit; toggle_intramolecular(i); if (atom->q_flag) { - q_tmp[m] = atom->q[i]; + molq[m] = atom->q[i]; m++; atom->q[i] = 0.0; } @@ -1948,7 +1960,7 @@ void FixGCMC::attempt_molecule_deletion_full() atom->mask[i] = tmpmask[i]; toggle_intramolecular(i); if (atom->q_flag) { - atom->q[i] = q_tmp[m]; + atom->q[i] = molq[m]; m++; } } @@ -2521,3 +2533,10 @@ void FixGCMC::restart(char *buf) next_reneighbor = static_cast (list[n++]); } + +void FixGCMC::grow_molecule_arrays(int nmolatoms) { + nmaxmolatoms = nmolatoms; + molcoords = memory->grow(molcoords,nmaxmolatoms,3,"gcmc:molcoords"); + molq = memory->grow(molq,nmaxmolatoms,"gcmc:molq"); + molimage = memory->grow(molimage,nmaxmolatoms,"gcmc:molimage"); +} diff --git a/src/MC/fix_gcmc.h b/src/MC/fix_gcmc.h index fc6021efea..77dda17fda 100644 --- a/src/MC/fix_gcmc.h +++ b/src/MC/fix_gcmc.h @@ -57,7 +57,8 @@ class FixGCMC : public Fix { double memory_usage(); void write_restart(FILE *); void restart(char *); - + void grow_molecule_arrays(int); + private: int molecule_group,molecule_group_bit; int molecule_group_inversebit; @@ -78,7 +79,7 @@ class FixGCMC : public Fix { bool full_flag; // true if doing full system energy calculations int natoms_per_molecule; // number of atoms in each inserted molecule - int nmaxmolcoords; // number of atoms allocated for molcoords + int nmaxmolatoms; // number of atoms allocated for molecule arrays int groupbitall; // group bitmask for inserted atoms int ngroups; // number of group-ids for inserted atoms @@ -114,6 +115,8 @@ class FixGCMC : public Fix { int *local_gas_list; double **cutsq; double **molcoords; + double *molq; + imageint *molimage; imageint imagezero; double overlap_cutoffsq; // square distance cutoff for overlap int overlap_flag; @@ -224,6 +227,12 @@ W: Energy of old configuration in fix gcmc is > MAXENERGYTEST. This probably means that a pair of atoms are closer than the overlap cutoff distance for keyword overlap_cutoff. +W: Fix gcmc is being applied to the default group all + +This is allowed, but it will result in Monte Carlo moves +being performed on all the atoms in the system, which is +often not what is intended. + E: Invalid atom type in fix gcmc command The atom type specified in the gcmc command does not exist. -- GitLab From 669ae02a859c190384db2a1ff106ad1d5831c4fb Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 5 Feb 2018 14:56:55 +0100 Subject: [PATCH 041/134] apply pattern to ignore OPT package sources --- src/.gitignore | 20 ++------------------ 1 file changed, 2 insertions(+), 18 deletions(-) diff --git a/src/.gitignore b/src/.gitignore index f6cb63f613..659ae557a8 100644 --- a/src/.gitignore +++ b/src/.gitignore @@ -15,6 +15,8 @@ /*_kokkos.cpp /*_omp.h /*_omp.cpp +/*_opt.h +/*_opt.cpp /*_tally.h /*_tally.cpp /*_rx.h @@ -693,16 +695,10 @@ /pair_dsmc.h /pair_eam.cpp /pair_eam.h -/pair_eam_opt.cpp -/pair_eam_opt.h /pair_eam_alloy.cpp /pair_eam_alloy.h -/pair_eam_alloy_opt.cpp -/pair_eam_alloy_opt.h /pair_eam_fs.cpp /pair_eam_fs.h -/pair_eam_fs_opt.cpp -/pair_eam_fs_opt.h /pair_edip.cpp /pair_edip.h /pair_edip_multi.cpp @@ -746,8 +742,6 @@ /pair_lj_charmm_coul_charmm_implicit.h /pair_lj_charmm_coul_long.cpp /pair_lj_charmm_coul_long.h -/pair_lj_charmm_coul_long_opt.cpp -/pair_lj_charmm_coul_long_opt.h /pair_lj_charmm_coul_long_soft.cpp /pair_lj_charmm_coul_long_soft.h /pair_lj_charmm_coul_msm.cpp @@ -770,8 +764,6 @@ /pair_lj_cut_tip4p_cut.h /pair_lj_cut_coul_long.cpp /pair_lj_cut_coul_long.h -/pair_lj_cut_coul_long_opt.cpp -/pair_lj_cut_coul_long_opt.h /pair_lj_cut_coul_long_soft.cpp /pair_lj_cut_coul_long_soft.h /pair_lj_cut_coul_msm.cpp @@ -786,20 +778,14 @@ /pair_lj_cut_soft.h /pair_lj_cut_tip4p_long.cpp /pair_lj_cut_tip4p_long.h -/pair_lj_cut_tip4p_long_opt.cpp -/pair_lj_cut_tip4p_long_opt.h /pair_lj_cut_tip4p_long_soft.cpp /pair_lj_cut_tip4p_long_soft.h /pair_lj_long_coul_long.cpp /pair_lj_long_coul_long.h -/pair_lj_long_coul_long_opt.cpp -/pair_lj_long_coul_long_opt.h /pair_lj_long_dipole_long.cpp /pair_lj_long_dipole_long.h /pair_lj_long_tip4p_long.cpp /pair_lj_long_tip4p_long.h -/pair_lj_cut_opt.cpp -/pair_lj_cut_opt.h /pair_lj_cut_tgpu.cpp /pair_lj_cut_tgpu.h /pair_lj_sdk.cpp @@ -824,8 +810,6 @@ /pair_meam_spline.h /pair_meam_sw_spline.cpp /pair_meam_sw_spline.h -/pair_morse_opt.cpp -/pair_morse_opt.h /pair_morse_soft.cpp /pair_morse_soft.h /pair_nb3b_harmonic.cpp -- GitLab From f914da62e0388abc96f902ed7ff934f670c985da Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 5 Feb 2018 14:55:26 +0100 Subject: [PATCH 042/134] fix typo --- python/lammps.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/python/lammps.py b/python/lammps.py index 0492876476..c895037c00 100644 --- a/python/lammps.py +++ b/python/lammps.py @@ -406,7 +406,7 @@ class lammps(object): # returned data is a 1d vector - doc how it is ordered? # NOTE: how could we insure are converting to correct Python type # e.g. for Python list or NumPy, etc - # ditto for extact_atom() above + # ditto for extract_atom() above def gather_atoms(self,name,type,count): if name: name = name.encode() -- GitLab From 49745968f227d51832fef239386430176dd74b7f Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 4 Feb 2018 14:39:19 +0100 Subject: [PATCH 043/134] make link unambiguous so sphinx is not confused --- doc/src/Section_tools.txt | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/doc/src/Section_tools.txt b/doc/src/Section_tools.txt index 24c32c478a..e85c0d818f 100644 --- a/doc/src/Section_tools.txt +++ b/doc/src/Section_tools.txt @@ -184,7 +184,7 @@ doxygen tool :h4,link(doxygen) The tools/doxygen directory contains a shell script called doxygen.sh which can generate a call graph and API lists using -the "Doxygen"_http://doxygen.org software. +the "Doxygen software"_http://doxygen.org. See the included README file for details. -- GitLab From b49806d36a0c8a44b6e0d461a58e90d068e1460b Mon Sep 17 00:00:00 2001 From: Amulya Date: Wed, 7 Feb 2018 16:35:49 -0500 Subject: [PATCH 044/134] correct the logic for checking if fix is right previously had incorrect logic for checking if fix is acceptable --- src/USER-MISC/temper_npt.cpp | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/src/USER-MISC/temper_npt.cpp b/src/USER-MISC/temper_npt.cpp index 572a52b1a9..e405377d79 100644 --- a/src/USER-MISC/temper_npt.cpp +++ b/src/USER-MISC/temper_npt.cpp @@ -101,9 +101,9 @@ void TemperNPT::command(int narg, char **arg) // change the volume. This currently only applies to fix npt and // fix rigid/npt variants - if ((strncmp(modify->fix[whichfix]->style,"npt",3) == 0) - || (strncmp(modify->fix[whichfix]->style,"rigid/npt",9) == 0)) - error->universe_all(FLERR,"Tempering temperature fix is not supported"); + if ((strncmp(modify->fix[whichfix]->style,"npt",3) != 0) + && (strncmp(modify->fix[whichfix]->style,"rigid/npt",9) != 0)) + error->universe_all(FLERR,"Tempering temperature and pressure fix is not supported"); // setup for long tempering run -- GitLab From 21fe88ffa8fee86033c2d365224f48487cf154c7 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 8 Feb 2018 13:07:56 -0500 Subject: [PATCH 045/134] remove dead code in various neighbor list related source files --- src/USER-DPD/fix_shardlow.cpp | 4 +--- src/USER-DPD/npair_half_bin_newton_ssa.cpp | 4 +--- src/USER-OMP/npair_half_size_bin_newton_omp.cpp | 3 +-- src/USER-OMP/npair_half_size_nsq_newtoff_omp.cpp | 3 +-- src/USER-OMP/npair_half_size_nsq_newton_omp.cpp | 2 +- src/npair_half_size_bin_newtoff.cpp | 3 +-- src/npair_half_size_bin_newton.cpp | 3 +-- src/npair_half_size_bin_newton_tri.cpp | 3 +-- src/npair_half_size_nsq_newtoff.cpp | 3 +-- src/npair_half_size_nsq_newton.cpp | 2 +- src/npair_skip_size.cpp | 6 +----- src/npair_skip_size_off2on.cpp | 2 +- src/npair_skip_size_off2on_oneside.cpp | 4 +--- 13 files changed, 13 insertions(+), 29 deletions(-) diff --git a/src/USER-DPD/fix_shardlow.cpp b/src/USER-DPD/fix_shardlow.cpp index 39b7ba2224..2b7a69503a 100644 --- a/src/USER-DPD/fix_shardlow.cpp +++ b/src/USER-DPD/fix_shardlow.cpp @@ -529,7 +529,7 @@ while (ct-- > 0) { void FixShardlow::initial_integrate(int vflag) { - int i,ii,inum; + int ii; int *ilist; int nlocal = atom->nlocal; @@ -592,9 +592,7 @@ void FixShardlow::initial_integrate(int vflag) // Allocate memory for v_t0 to hold the initial velocities for the ghosts v_t0 = (double (*)[3]) memory->smalloc(sizeof(double)*3*nghost, "FixShardlow:v_t0"); - inum = list->inum; ilist = list->ilist; - dtsqrt = sqrt(update->dt); // process neighbors in the local AIR diff --git a/src/USER-DPD/npair_half_bin_newton_ssa.cpp b/src/USER-DPD/npair_half_bin_newton_ssa.cpp index ce50f7603a..ba90ebc465 100644 --- a/src/USER-DPD/npair_half_bin_newton_ssa.cpp +++ b/src/USER-DPD/npair_half_bin_newton_ssa.cpp @@ -85,8 +85,6 @@ void NPairHalfBinNewtonSSA::build(NeighList *list) tagint *molecule = atom->molecule; tagint **special = atom->special; int **nspecial = atom->nspecial; - int nlocal = atom->nlocal; - if (includegroup) nlocal = atom->nfirst; int *molindex = atom->molindex; int *molatom = atom->molatom; @@ -168,7 +166,7 @@ void NPairHalfBinNewtonSSA::build(NeighList *list) for (int subphase = 0; subphase < 4; subphase++) { int s_ybin = ybin + ((subphase & 0x2) ? ns_ssa->sy : 0); int s_xbin = xbin + ((subphase & 0x1) ? ns_ssa->sx : 0); - int ibin, ct; + int ibin; if ((s_ybin < lbinylo) || (s_ybin >= lbinyhi)) continue; if ((s_xbin < lbinxlo) || (s_xbin >= lbinxhi)) continue; diff --git a/src/USER-OMP/npair_half_size_bin_newton_omp.cpp b/src/USER-OMP/npair_half_size_bin_newton_omp.cpp index d8e1e6da44..1f0dca79ac 100644 --- a/src/USER-OMP/npair_half_size_bin_newton_omp.cpp +++ b/src/USER-OMP/npair_half_size_bin_newton_omp.cpp @@ -48,14 +48,13 @@ void NPairHalfSizeBinNewtonOmp::build(NeighList *list) #endif NPAIR_OMP_SETUP(nlocal); - int i,j,k,m,n,nn,ibin; + int i,j,k,n,ibin; double xtmp,ytmp,ztmp,delx,dely,delz,rsq; double radi,radsum,cutsq; int *neighptr; double **x = atom->x; double *radius = atom->radius; - tagint *tag = atom->tag; int *type = atom->type; int *mask = atom->mask; tagint *molecule = atom->molecule; diff --git a/src/USER-OMP/npair_half_size_nsq_newtoff_omp.cpp b/src/USER-OMP/npair_half_size_nsq_newtoff_omp.cpp index 3c7b6b118f..1615effad3 100644 --- a/src/USER-OMP/npair_half_size_nsq_newtoff_omp.cpp +++ b/src/USER-OMP/npair_half_size_nsq_newtoff_omp.cpp @@ -51,14 +51,13 @@ void NPairHalfSizeNsqNewtoffOmp::build(NeighList *list) #endif NPAIR_OMP_SETUP(nlocal); - int i,j,m,n,nn; + int i,j,n; double xtmp,ytmp,ztmp,delx,dely,delz,rsq; double radi,radsum,cutsq; int *neighptr; double **x = atom->x; double *radius = atom->radius; - tagint *tag = atom->tag; int *type = atom->type; int *mask = atom->mask; tagint *molecule = atom->molecule; diff --git a/src/USER-OMP/npair_half_size_nsq_newton_omp.cpp b/src/USER-OMP/npair_half_size_nsq_newton_omp.cpp index 37a4181af7..e5de57aa51 100644 --- a/src/USER-OMP/npair_half_size_nsq_newton_omp.cpp +++ b/src/USER-OMP/npair_half_size_nsq_newton_omp.cpp @@ -52,7 +52,7 @@ void NPairHalfSizeNsqNewtonOmp::build(NeighList *list) #endif NPAIR_OMP_SETUP(nlocal); - int i,j,m,n,nn,itag,jtag; + int i,j,n,itag,jtag; double xtmp,ytmp,ztmp,delx,dely,delz,rsq; double radi,radsum,cutsq; int *neighptr; diff --git a/src/npair_half_size_bin_newtoff.cpp b/src/npair_half_size_bin_newtoff.cpp index cf608b5d59..d575f3eb1f 100644 --- a/src/npair_half_size_bin_newtoff.cpp +++ b/src/npair_half_size_bin_newtoff.cpp @@ -36,14 +36,13 @@ NPairHalfSizeBinNewtoff::NPairHalfSizeBinNewtoff(LAMMPS *lmp) : NPair(lmp) {} void NPairHalfSizeBinNewtoff::build(NeighList *list) { - int i,j,k,m,n,nn,ibin; + int i,j,k,n,ibin; double xtmp,ytmp,ztmp,delx,dely,delz,rsq; double radi,radsum,cutsq; int *neighptr; double **x = atom->x; double *radius = atom->radius; - tagint *tag = atom->tag; int *type = atom->type; int *mask = atom->mask; tagint *molecule = atom->molecule; diff --git a/src/npair_half_size_bin_newton.cpp b/src/npair_half_size_bin_newton.cpp index 662bf91d6e..da29cb2029 100644 --- a/src/npair_half_size_bin_newton.cpp +++ b/src/npair_half_size_bin_newton.cpp @@ -35,14 +35,13 @@ NPairHalfSizeBinNewton::NPairHalfSizeBinNewton(LAMMPS *lmp) : NPair(lmp) {} void NPairHalfSizeBinNewton::build(NeighList *list) { - int i,j,k,m,n,nn,ibin; + int i,j,k,n,ibin; double xtmp,ytmp,ztmp,delx,dely,delz,rsq; double radi,radsum,cutsq; int *neighptr; double **x = atom->x; double *radius = atom->radius; - tagint *tag = atom->tag; int *type = atom->type; int *mask = atom->mask; tagint *molecule = atom->molecule; diff --git a/src/npair_half_size_bin_newton_tri.cpp b/src/npair_half_size_bin_newton_tri.cpp index e70c072280..044847ba8c 100644 --- a/src/npair_half_size_bin_newton_tri.cpp +++ b/src/npair_half_size_bin_newton_tri.cpp @@ -36,14 +36,13 @@ NPairHalfSizeBinNewtonTri::NPairHalfSizeBinNewtonTri(LAMMPS *lmp) : void NPairHalfSizeBinNewtonTri::build(NeighList *list) { - int i,j,k,m,n,nn,ibin; + int i,j,k,n,ibin; double xtmp,ytmp,ztmp,delx,dely,delz,rsq; double radi,radsum,cutsq; int *neighptr; double **x = atom->x; double *radius = atom->radius; - tagint *tag = atom->tag; int *type = atom->type; int *mask = atom->mask; tagint *molecule = atom->molecule; diff --git a/src/npair_half_size_nsq_newtoff.cpp b/src/npair_half_size_nsq_newtoff.cpp index e6f5cba657..50a32c87ba 100644 --- a/src/npair_half_size_nsq_newtoff.cpp +++ b/src/npair_half_size_nsq_newtoff.cpp @@ -36,14 +36,13 @@ NPairHalfSizeNsqNewtoff::NPairHalfSizeNsqNewtoff(LAMMPS *lmp) : NPair(lmp) {} void NPairHalfSizeNsqNewtoff::build(NeighList *list) { - int i,j,m,n,nn,bitmask; + int i,j,n,bitmask; double xtmp,ytmp,ztmp,delx,dely,delz,rsq; double radi,radsum,cutsq; int *neighptr; double **x = atom->x; double *radius = atom->radius; - tagint *tag = atom->tag; int *type = atom->type; int *mask = atom->mask; tagint *molecule = atom->molecule; diff --git a/src/npair_half_size_nsq_newton.cpp b/src/npair_half_size_nsq_newton.cpp index 78811170cb..343172fb98 100644 --- a/src/npair_half_size_nsq_newton.cpp +++ b/src/npair_half_size_nsq_newton.cpp @@ -37,7 +37,7 @@ NPairHalfSizeNsqNewton::NPairHalfSizeNsqNewton(LAMMPS *lmp) : NPair(lmp) {} void NPairHalfSizeNsqNewton::build(NeighList *list) { - int i,j,m,n,nn,itag,jtag,bitmask; + int i,j,n,itag,jtag,bitmask; double xtmp,ytmp,ztmp,delx,dely,delz,rsq; double radi,radsum,cutsq; int *neighptr; diff --git a/src/npair_skip_size.cpp b/src/npair_skip_size.cpp index 075387f5b0..b75856dde4 100644 --- a/src/npair_skip_size.cpp +++ b/src/npair_skip_size.cpp @@ -33,14 +33,10 @@ NPairSkipSize::NPairSkipSize(LAMMPS *lmp) : NPair(lmp) {} void NPairSkipSize::build(NeighList *list) { - int i,j,ii,jj,m,n,nn,itype,jnum,joriginal,dnum,dnumbytes; - tagint jtag; + int i,j,ii,jj,n,itype,jnum,joriginal; int *neighptr,*jlist; - tagint *tag = atom->tag; int *type = atom->type; - int nlocal = atom->nlocal; - int *ilist = list->ilist; int *numneigh = list->numneigh; int **firstneigh = list->firstneigh; diff --git a/src/npair_skip_size_off2on.cpp b/src/npair_skip_size_off2on.cpp index 92eae285d0..8d728a3c0a 100644 --- a/src/npair_skip_size_off2on.cpp +++ b/src/npair_skip_size_off2on.cpp @@ -34,7 +34,7 @@ NPairSkipSizeOff2on::NPairSkipSizeOff2on(LAMMPS *lmp) : NPair(lmp) {} void NPairSkipSizeOff2on::build(NeighList *list) { - int i,j,ii,jj,m,n,nn,itype,jnum,joriginal,dnum,dnumbytes; + int i,j,ii,jj,n,itype,jnum,joriginal; tagint itag,jtag; int *neighptr,*jlist; diff --git a/src/npair_skip_size_off2on_oneside.cpp b/src/npair_skip_size_off2on_oneside.cpp index f2fca7b128..a04fc7782c 100644 --- a/src/npair_skip_size_off2on_oneside.cpp +++ b/src/npair_skip_size_off2on_oneside.cpp @@ -37,11 +37,9 @@ NPairSkipSizeOff2onOneside::NPairSkipSizeOff2onOneside(LAMMPS *lmp) : void NPairSkipSizeOff2onOneside::build(NeighList *list) { - int i,j,ii,jj,m,n,nn,itype,jnum,joriginal,flip,dnum,dnumbytes,tmp; - tagint jtag; + int i,j,ii,jj,n,itype,jnum,joriginal,flip,tmp; int *surf,*jlist; - tagint *tag = atom->tag; int *type = atom->type; int nlocal = atom->nlocal; -- GitLab From a0de2f27a5390507566626be41c9345d583a1ddc Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 8 Feb 2018 19:15:09 +0100 Subject: [PATCH 046/134] avoid segfaults in USER-MESO by checking for required atom style flags --- src/USER-MESO/fix_mvv_dpd.cpp | 3 +++ src/USER-MESO/pair_mdpd.cpp | 3 +++ src/USER-MESO/pair_mdpd_rhosum.cpp | 6 +++++- src/USER-MESO/pair_tdpd.cpp | 10 +++++++--- 4 files changed, 18 insertions(+), 4 deletions(-) diff --git a/src/USER-MESO/fix_mvv_dpd.cpp b/src/USER-MESO/fix_mvv_dpd.cpp index 77a67273f6..299f453ea7 100644 --- a/src/USER-MESO/fix_mvv_dpd.cpp +++ b/src/USER-MESO/fix_mvv_dpd.cpp @@ -61,6 +61,9 @@ int FixMvvDPD::setmask() void FixMvvDPD::init() { + if (!atom->vest_flag) + error->all(FLERR,"Fix mvv/dpd requires atom attribute vest"); + dtv = update->dt; dtf = 0.5 * update->dt * force->ftm2v; } diff --git a/src/USER-MESO/pair_mdpd.cpp b/src/USER-MESO/pair_mdpd.cpp index bf78ea5af7..ba72304ddb 100644 --- a/src/USER-MESO/pair_mdpd.cpp +++ b/src/USER-MESO/pair_mdpd.cpp @@ -282,6 +282,9 @@ void PairMDPD::init_style() if (comm->ghost_velocity == 0) error->all(FLERR,"Pair mdpd requires ghost atoms store velocity"); + if (!atom->rho_flag) + error->all(FLERR,"Pair style mdpd requires atom attribute rho"); + // if newton off, forces between atoms ij will be double computed // using different random numbers diff --git a/src/USER-MESO/pair_mdpd_rhosum.cpp b/src/USER-MESO/pair_mdpd_rhosum.cpp index 9c4d6f804f..d2a4ad33d8 100644 --- a/src/USER-MESO/pair_mdpd_rhosum.cpp +++ b/src/USER-MESO/pair_mdpd_rhosum.cpp @@ -62,7 +62,11 @@ PairMDPDRhoSum::~PairMDPDRhoSum() { init specific to this pair style ------------------------------------------------------------------------- */ -void PairMDPDRhoSum::init_style() { +void PairMDPDRhoSum::init_style() +{ + if (!atom->rho_flag) + error->all(FLERR,"Pair style mdpd/rhosum requires atom attribute rho"); + // need a full neighbor list int irequest = neighbor->request(this,instance_me); neighbor->requests[irequest]->half = 0; diff --git a/src/USER-MESO/pair_tdpd.cpp b/src/USER-MESO/pair_tdpd.cpp index 1f2bd4eb6c..42904d2b5a 100644 --- a/src/USER-MESO/pair_tdpd.cpp +++ b/src/USER-MESO/pair_tdpd.cpp @@ -315,13 +315,17 @@ void PairTDPD::coeff(int narg, char **arg) void PairTDPD::init_style() { if (comm->ghost_velocity == 0) - error->all(FLERR,"Pair tdpd requires ghost atoms store velocity"); + error->all(FLERR,"Pair style tdpd requires ghost atoms store velocity"); + + if (!atom->tdpd_flag) + error->all(FLERR,"Pair style tdpd requires atom properties cc/cc_flux"); // if newton off, forces between atoms ij will be double computed // using different random numbers - if (force->newton_pair == 0 && comm->me == 0) error->warning(FLERR, - "Pair tdpd needs newton pair on for momentum conservation"); + if (force->newton_pair == 0 && comm->me == 0) + error->warning(FLERR,"Pair tdpd needs newton pair on " + "for momentum conservation"); neighbor->request(this,instance_me); } -- GitLab From 3528f9ca27b18d40297c3f69f3dd37cdda84c805 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 9 Feb 2018 15:19:01 +0100 Subject: [PATCH 047/134] fix bugs in documentation and implementation of atom style mdpd --- doc/src/read_data.txt | 2 +- src/USER-MESO/atom_vec_mdpd.cpp | 6 +++--- 2 files changed, 4 insertions(+), 4 deletions(-) diff --git a/doc/src/read_data.txt b/doc/src/read_data.txt index 8c9aa02e22..4ea60163b2 100644 --- a/doc/src/read_data.txt +++ b/doc/src/read_data.txt @@ -547,7 +547,7 @@ charge: atom-ID atom-type q x y z dipole: atom-ID atom-type q x y z mux muy muz dpd: atom-ID atom-type theta x y z edpd: atom-ID atom-type edpd_temp edpd_cv x y z -mdpd: atom-ID atom-type x y z +mdpd: atom-ID atom-type rho x y z tdpd: atom-ID atom-type x y z cc1 cc2 ... ccNspecies electron: atom-ID atom-type q spin eradius x y z ellipsoid: atom-ID atom-type ellipsoidflag density x y z diff --git a/src/USER-MESO/atom_vec_mdpd.cpp b/src/USER-MESO/atom_vec_mdpd.cpp index 0a4d302c36..0d2350a645 100644 --- a/src/USER-MESO/atom_vec_mdpd.cpp +++ b/src/USER-MESO/atom_vec_mdpd.cpp @@ -43,9 +43,9 @@ AtomVecMDPD::AtomVecMDPD(LAMMPS *lmp) : AtomVec(lmp) size_reverse = 3 + 1; // 3 + drho size_border = 6 + 4; // 6 + rho + vest[3] size_velocity = 3; - size_data_atom = 5; + size_data_atom = 6; size_data_vel = 4; - xcol_data = 3; + xcol_data = 4; atom->rho_flag = 1; atom->vest_flag = 1; @@ -817,7 +817,7 @@ void AtomVecMDPD::data_atom(double *coord, imageint imagetmp, char **values) { vest[nlocal][1] = 0.0; vest[nlocal][2] = 0.0; - rho[nlocal] = 0.0; + rho[nlocal] = atof(values[2]); drho[nlocal] = 0.0; atom->nlocal++; -- GitLab From a6eb5214687c7377f758831ea897b770219c5e2d Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 9 Feb 2018 17:32:32 +0100 Subject: [PATCH 048/134] strip off unwanted ^M characters --- examples/USER/meso/edpd/in.edpd | 108 ++++++++++++++++---------------- examples/USER/meso/mdpd/in.mdpd | 104 +++++++++++++++--------------- examples/USER/meso/tdpd/in.tdpd | 108 ++++++++++++++++---------------- 3 files changed, 160 insertions(+), 160 deletions(-) diff --git a/examples/USER/meso/edpd/in.edpd b/examples/USER/meso/edpd/in.edpd index 316099bce3..af1a79d73d 100644 --- a/examples/USER/meso/edpd/in.edpd +++ b/examples/USER/meso/edpd/in.edpd @@ -1,54 +1,54 @@ -######################################################################## -### Heat conduction analog of periodic Poiseuille flow problem ### -### using energy-conserving DPD (eDPD) simulation ### -### ### -### Created : Zhen Li (zhen_li@brown.edu) ### -### Division of Applied Mathematics, Brown University. ### -### ### -### mDPD system setup follows Fig.12 in the publication: ### -### Z. Li, Y.-H. Tang, H. Lei, B. Caswell and G.E. Karniadakis. ### -### "Energy-conserving dissipative particle dynamics with ### -### temperature-dependent properties". J. Comput. Phys., ### -### 2014, 265: 113-127. DOI: 10.1016/j.jcp.2014.02.003 ### -######################################################################## -units lj -dimension 3 -boundary p p p -neighbor 0.2 bin -neigh_modify every 1 delay 0 check yes - -atom_style edpd - -region edpd block -10 10 -10 10 -5 5 units box -create_box 1 edpd -create_atoms 1 random 16000 276438 NULL -mass 1 1.0 -set atom * edpd/temp 1.0 -set atom * edpd/cv 1.0E5 - -pair_style edpd 1.58 9872598 -#pair_coeff 1 1 18.75 4.5 0.41 1.58 1.45E-5 2.0 1.58 -pair_coeff 1 1 18.75 4.5 0.41 1.58 1.41E-5 2.0 1.58 & - power 10.54 -3.66 3.44 -4.10 & - kappa -0.44 -3.21 5.04 0.00 - -compute mythermo all temp -thermo 100 -thermo_modify temp mythermo -thermo_modify flush yes - -velocity all create 1.0 432982 loop local dist gaussian - -fix mvv all mvv/edpd 0.5 -fix upper all edpd/source cuboid 0.0 5.0 0.0 20.0 10.0 10.0 0.01 -fix lower all edpd/source cuboid 0.0 -5.0 0.0 20.0 10.0 10.0 -0.01 - -timestep 0.01 -run 500 -reset_timestep 0 - -compute temp all edpd/temp/atom -compute ccT all chunk/atom bin/1d y 0.0 1.0 -fix stat all ave/chunk 1 500 500 ccT c_temp density/number norm sample file temp.profile - -run 500 +######################################################################## +### Heat conduction analog of periodic Poiseuille flow problem ### +### using energy-conserving DPD (eDPD) simulation ### +### ### +### Created : Zhen Li (zhen_li@brown.edu) ### +### Division of Applied Mathematics, Brown University. ### +### ### +### mDPD system setup follows Fig.12 in the publication: ### +### Z. Li, Y.-H. Tang, H. Lei, B. Caswell and G.E. Karniadakis. ### +### "Energy-conserving dissipative particle dynamics with ### +### temperature-dependent properties". J. Comput. Phys., ### +### 2014, 265: 113-127. DOI: 10.1016/j.jcp.2014.02.003 ### +######################################################################## +units lj +dimension 3 +boundary p p p +neighbor 0.2 bin +neigh_modify every 1 delay 0 check yes + +atom_style edpd + +region edpd block -10 10 -10 10 -5 5 units box +create_box 1 edpd +create_atoms 1 random 16000 276438 NULL +mass 1 1.0 +set atom * edpd/temp 1.0 +set atom * edpd/cv 1.0E5 + +pair_style edpd 1.58 9872598 +#pair_coeff 1 1 18.75 4.5 0.41 1.58 1.45E-5 2.0 1.58 +pair_coeff 1 1 18.75 4.5 0.41 1.58 1.41E-5 2.0 1.58 & + power 10.54 -3.66 3.44 -4.10 & + kappa -0.44 -3.21 5.04 0.00 + +compute mythermo all temp +thermo 100 +thermo_modify temp mythermo +thermo_modify flush yes + +velocity all create 1.0 432982 loop local dist gaussian + +fix mvv all mvv/edpd 0.5 +fix upper all edpd/source cuboid 0.0 5.0 0.0 20.0 10.0 10.0 0.01 +fix lower all edpd/source cuboid 0.0 -5.0 0.0 20.0 10.0 10.0 -0.01 + +timestep 0.01 +run 500 +reset_timestep 0 + +compute temp all edpd/temp/atom +compute ccT all chunk/atom bin/1d y 0.0 1.0 +fix stat all ave/chunk 1 500 500 ccT c_temp density/number norm sample file temp.profile + +run 500 diff --git a/examples/USER/meso/mdpd/in.mdpd b/examples/USER/meso/mdpd/in.mdpd index 201b4a340e..b0740c8227 100644 --- a/examples/USER/meso/mdpd/in.mdpd +++ b/examples/USER/meso/mdpd/in.mdpd @@ -1,52 +1,52 @@ -######################################################################## -#### 3D droplet oscilation using many-body DPD simulation ### -#### ### -#### Created : Zhen Li (zhen_li@brown.edu) ### -#### Division of Applied Mathematics, Brown University. ### -#### ### -#### mDPD parameters follow the choice of the publication: ### -#### Z. Li et al. "Three dimensional flow structures in a moving ### -#### droplet on substrate: a dissipative particle dynamics study" ### -#### Physics of Fluids, 2013, 25: 072103. DOI: 10.1063/1.4812366 ### -######################################################################## -units lj -dimension 3 -boundary p p p -neighbor 0.3 bin -neigh_modify every 1 delay 0 check yes - -atom_style mdpd - -region mdpd block -25 25 -10 10 -10 10 units box -create_box 1 mdpd - -lattice fcc 6 -region film block -20 20 -7.5 7.5 -2.0 2.0 units box -create_atoms 1 region film - -pair_style hybrid/overlay mdpd/rhosum mdpd 1.0 1.0 9872598 -pair_coeff 1 1 mdpd/rhosum 0.75 -pair_coeff 1 1 mdpd -40 25 18.0 1.0 0.75 -mass 1 1.0 - -compute mythermo all temp -thermo 100 -thermo_modify temp mythermo -thermo_modify flush yes - -velocity all create 1.0 38497 loop local dist gaussian - -fix mvv all mvv/dpd - -#dump mydump all atom 100 atom.lammpstrj - -#dump jpg all image 200 image.*.jpg type type zoom 5 adiam 0.5 & -# view 90 90 box no 0 size 600 200 -#dump_modify jpg pad 4 - -#dump avi all movie 200 movie.avi type type zoom 5 adiam 0.5 & -# view 90 90 box no 0 size 600 200 -#dump_modify avi pad 4 - -timestep 0.01 -run 4000 +######################################################################## +#### 3D droplet oscilation using many-body DPD simulation ### +#### ### +#### Created : Zhen Li (zhen_li@brown.edu) ### +#### Division of Applied Mathematics, Brown University. ### +#### ### +#### mDPD parameters follow the choice of the publication: ### +#### Z. Li et al. "Three dimensional flow structures in a moving ### +#### droplet on substrate: a dissipative particle dynamics study" ### +#### Physics of Fluids, 2013, 25: 072103. DOI: 10.1063/1.4812366 ### +######################################################################## +units lj +dimension 3 +boundary p p p +neighbor 0.3 bin +neigh_modify every 1 delay 0 check yes + +atom_style mdpd + +region mdpd block -25 25 -10 10 -10 10 units box +create_box 1 mdpd + +lattice fcc 6 +region film block -20 20 -7.5 7.5 -2.0 2.0 units box +create_atoms 1 region film + +pair_style hybrid/overlay mdpd/rhosum mdpd 1.0 1.0 9872598 +pair_coeff 1 1 mdpd/rhosum 0.75 +pair_coeff 1 1 mdpd -40 25 18.0 1.0 0.75 +mass 1 1.0 + +compute mythermo all temp +thermo 100 +thermo_modify temp mythermo +thermo_modify flush yes + +velocity all create 1.0 38497 loop local dist gaussian + +fix mvv all mvv/dpd + +#dump mydump all atom 100 atom.lammpstrj + +#dump jpg all image 200 image.*.jpg type type zoom 5 adiam 0.5 & +# view 90 90 box no 0 size 600 200 +#dump_modify jpg pad 4 + +#dump avi all movie 200 movie.avi type type zoom 5 adiam 0.5 & +# view 90 90 box no 0 size 600 200 +#dump_modify avi pad 4 + +timestep 0.01 +run 4000 diff --git a/examples/USER/meso/tdpd/in.tdpd b/examples/USER/meso/tdpd/in.tdpd index 748a4f5077..5107e7a454 100644 --- a/examples/USER/meso/tdpd/in.tdpd +++ b/examples/USER/meso/tdpd/in.tdpd @@ -1,54 +1,54 @@ -######################################################################## -### Pure diffusion with a reaction source term analog of a periodic ### -### Poiseuille flow problem using transport DPD (tDPD) simulation ### -### ### -### Created : Zhen Li (zhen_li@brown.edu) ### -### Division of Applied Mathematics, Brown University. ### -### ### -### tDPD system setup follows Fig.1 in the publication: ### -### Z. Li, A. Yazdani, A. Tartakovsky and G.E. Karniadakis. ### -### "Transport dissipative particle dynamics model for mesoscopic ### -### advection-diffusion-reaction problems. J. Chem. Phys., ### -### 2015, 143: 014101. DOI: 10.1063/1.4923254 ### -######################################################################## -units lj -dimension 3 -boundary p p p -neighbor 0.2 bin -neigh_modify every 1 delay 0 check yes - -atom_style tdpd 2 - -region tdpd block -10 10 -10 10 -5 5 units box -create_box 1 tdpd -create_atoms 1 random 16000 276438 NULL -mass 1 1.0 -set atom * cc 1 1.0 -set atom * cc 2 1.0 - -pair_style tdpd 1.0 1.58 9872598 -pair_coeff 1 1 18.75 4.5 0.41 1.58 1.58 1.0 1.0E-5 2.0 3.0 1.0E-5 2.0 - -compute mythermo all temp -thermo 50 -thermo_modify temp mythermo -thermo_modify flush yes - -velocity all create 1.0 432982 loop local dist gaussian - -fix mvv all mvv/tdpd 0.5 -fix upper1 all tdpd/source 1 cuboid 0.0 5.0 0.0 20.0 10.0 10.0 0.01 -fix lower1 all tdpd/source 1 cuboid 0.0 -5.0 0.0 20.0 10.0 10.0 -0.01 -fix upper2 all tdpd/source 2 cuboid 0.0 5.0 0.0 20.0 10.0 10.0 -0.01 -fix lower2 all tdpd/source 2 cuboid 0.0 -5.0 0.0 20.0 10.0 10.0 0.01 - -timestep 0.01 -run 500 -reset_timestep 0 - -compute cc1 all tdpd/cc/atom 1 -compute cc2 all tdpd/cc/atom 2 -compute bin all chunk/atom bin/1d y 0.0 1.0 -fix stat all ave/chunk 1 100 100 bin c_cc1 c_cc2 norm sample file cc.profile - -run 100 +######################################################################## +### Pure diffusion with a reaction source term analog of a periodic ### +### Poiseuille flow problem using transport DPD (tDPD) simulation ### +### ### +### Created : Zhen Li (zhen_li@brown.edu) ### +### Division of Applied Mathematics, Brown University. ### +### ### +### tDPD system setup follows Fig.1 in the publication: ### +### Z. Li, A. Yazdani, A. Tartakovsky and G.E. Karniadakis. ### +### "Transport dissipative particle dynamics model for mesoscopic ### +### advection-diffusion-reaction problems. J. Chem. Phys., ### +### 2015, 143: 014101. DOI: 10.1063/1.4923254 ### +######################################################################## +units lj +dimension 3 +boundary p p p +neighbor 0.2 bin +neigh_modify every 1 delay 0 check yes + +atom_style tdpd 2 + +region tdpd block -10 10 -10 10 -5 5 units box +create_box 1 tdpd +create_atoms 1 random 16000 276438 NULL +mass 1 1.0 +set atom * cc 1 1.0 +set atom * cc 2 1.0 + +pair_style tdpd 1.0 1.58 9872598 +pair_coeff 1 1 18.75 4.5 0.41 1.58 1.58 1.0 1.0E-5 2.0 3.0 1.0E-5 2.0 + +compute mythermo all temp +thermo 50 +thermo_modify temp mythermo +thermo_modify flush yes + +velocity all create 1.0 432982 loop local dist gaussian + +fix mvv all mvv/tdpd 0.5 +fix upper1 all tdpd/source 1 cuboid 0.0 5.0 0.0 20.0 10.0 10.0 0.01 +fix lower1 all tdpd/source 1 cuboid 0.0 -5.0 0.0 20.0 10.0 10.0 -0.01 +fix upper2 all tdpd/source 2 cuboid 0.0 5.0 0.0 20.0 10.0 10.0 -0.01 +fix lower2 all tdpd/source 2 cuboid 0.0 -5.0 0.0 20.0 10.0 10.0 0.01 + +timestep 0.01 +run 500 +reset_timestep 0 + +compute cc1 all tdpd/cc/atom 1 +compute cc2 all tdpd/cc/atom 2 +compute bin all chunk/atom bin/1d y 0.0 1.0 +fix stat all ave/chunk 1 100 100 bin c_cc1 c_cc2 norm sample file cc.profile + +run 100 -- GitLab From 8a39ae858503c81696265ee0cea35a1d2d532230 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 9 Feb 2018 17:32:42 +0100 Subject: [PATCH 049/134] remove dead code --- src/USER-OMP/npair_half_size_bin_newtoff_omp.cpp | 3 +-- 1 file changed, 1 insertion(+), 2 deletions(-) diff --git a/src/USER-OMP/npair_half_size_bin_newtoff_omp.cpp b/src/USER-OMP/npair_half_size_bin_newtoff_omp.cpp index 6a1cb46ea6..fc101a33d2 100644 --- a/src/USER-OMP/npair_half_size_bin_newtoff_omp.cpp +++ b/src/USER-OMP/npair_half_size_bin_newtoff_omp.cpp @@ -49,7 +49,7 @@ void NPairHalfSizeBinNewtoffOmp::build(NeighList *list) #endif NPAIR_OMP_SETUP(nlocal); - int i,j,k,m,n,nn,ibin; + int i,j,k,n,ibin; double xtmp,ytmp,ztmp,delx,dely,delz,rsq; double radi,radsum,cutsq; int *neighptr; @@ -58,7 +58,6 @@ void NPairHalfSizeBinNewtoffOmp::build(NeighList *list) double **x = atom->x; double *radius = atom->radius; - tagint *tag = atom->tag; int *type = atom->type; int *mask = atom->mask; tagint *molecule = atom->molecule; -- GitLab From 7e78738c7374cb30b6c73d57ec5c9c016944a756 Mon Sep 17 00:00:00 2001 From: "Steven J. Plimpton" Date: Fri, 9 Feb 2018 14:26:21 -0700 Subject: [PATCH 050/134] patch 5Feb18 --- doc/src/Manual.txt | 4 ++-- src/version.h | 2 +- 2 files changed, 3 insertions(+), 3 deletions(-) diff --git a/doc/src/Manual.txt b/doc/src/Manual.txt index 1a4d2eb779..3ef5a11cd5 100644 --- a/doc/src/Manual.txt +++ b/doc/src/Manual.txt @@ -1,7 +1,7 @@ LAMMPS Users Manual - + @@ -21,7 +21,7 @@

LAMMPS Documentation :c,h3 -17 Jan 2018 version :c,h4 +5 Feb 2018 version :c,h4 Version info: :h4 diff --git a/src/version.h b/src/version.h index f544f0203c..ad4b632883 100644 --- a/src/version.h +++ b/src/version.h @@ -1 +1 @@ -#define LAMMPS_VERSION "17 Jan 2018" +#define LAMMPS_VERSION "5 Feb 2018" -- GitLab From 6efeab0f3a0cc2879b47b01f6112a24d92e0d7e8 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 10 Feb 2018 20:40:02 +0100 Subject: [PATCH 051/134] avoid segfault when using a hash as map on an empty system --- src/atom_map.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/atom_map.cpp b/src/atom_map.cpp index 9d257d99de..4b1be77a06 100644 --- a/src/atom_map.cpp +++ b/src/atom_map.cpp @@ -57,7 +57,7 @@ void Atom::map_init(int check) map_nused = 0; map_free = 0; for (int i = 0; i < map_nhash; i++) map_hash[i].next = i+1; - map_hash[map_nhash-1].next = -1; + if (map_nhash > 0) map_hash[map_nhash-1].next = -1; } // recreating: delete old map and create new one for array or hash -- GitLab From afd39eb9b89c18a1d16a56ad371cd25ffe72fe81 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 11 Feb 2018 16:17:24 +0100 Subject: [PATCH 052/134] correctly represent, that the molecule summary refers to the largest type number and not the number of types --- src/molecule.cpp | 12 ++++++------ 1 file changed, 6 insertions(+), 6 deletions(-) diff --git a/src/molecule.cpp b/src/molecule.cpp index b93cf24e7e..78dc4b82b3 100644 --- a/src/molecule.cpp +++ b/src/molecule.cpp @@ -144,17 +144,17 @@ Molecule::Molecule(LAMMPS *lmp, int narg, char **arg, int &index) : if (me == 0) { if (screen) fprintf(screen,"Read molecule %s:\n" - " %d atoms with %d types\n %d bonds with %d types\n" - " %d angles with %d types\n %d dihedrals with %d types\n" - " %d impropers with %d types\n", + " %d atoms with max type %d\n %d bonds with max type %d\n" + " %d angles with max type %d\n %d dihedrals with max type %d\n" + " %d impropers with max type %d\n", id,natoms,ntypes, nbonds,nbondtypes,nangles,nangletypes, ndihedrals,ndihedraltypes,nimpropers,nimpropertypes); if (logfile) fprintf(logfile,"Read molecule %s:\n" - " %d atoms with %d types\n %d bonds with %d types\n" - " %d angles with %d types\n %d dihedrals with %d types\n" - " %d impropers with %d types\n", + " %d atoms with max type %d\n %d bonds with max type %d\n" + " %d angles with max type %d\n %d dihedrals with max type %d\n" + " %d impropers with max type %d\n", id,natoms,ntypes, nbonds,nbondtypes,nangles,nangletypes, ndihedrals,ndihedraltypes,nimpropers,nimpropertypes); -- GitLab From b9eaf98702c4b1903f82372d0a61e7fc7ed90fdb Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 11 Feb 2018 17:09:06 +0100 Subject: [PATCH 053/134] avoid uninitialized memory access errors reports from valgrind with fix qeq --- src/QEQ/fix_qeq.cpp | 2 ++ 1 file changed, 2 insertions(+) diff --git a/src/QEQ/fix_qeq.cpp b/src/QEQ/fix_qeq.cpp index 757eae5dd2..b9dfbdae19 100644 --- a/src/QEQ/fix_qeq.cpp +++ b/src/QEQ/fix_qeq.cpp @@ -362,6 +362,7 @@ int FixQEq::CG( double *b, double *x ) i = ilist[ii]; if (atom->mask[i] & groupbit) d[i] = r[i] * Hdia_inv[i]; + else d[i] = 0.0; } b_norm = parallel_norm( b, inum ); @@ -594,6 +595,7 @@ double FixQEq::parallel_norm( double *v, int n ) ilist = list->ilist; my_sum = 0.0; + norm_sqr = 0.0; for( ii = 0; ii < n; ++ii ) { i = ilist[ii]; if (atom->mask[i] & groupbit) -- GitLab From 776f5887468400d988885beb0d6a825ac4e071a7 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 12 Feb 2018 18:43:30 +0100 Subject: [PATCH 054/134] add support for UFM pair style support to OpenCL compilation makefile --- lib/gpu/Opencl.makefile | 15 +++++++++++++-- 1 file changed, 13 insertions(+), 2 deletions(-) diff --git a/lib/gpu/Opencl.makefile b/lib/gpu/Opencl.makefile index f116508ae5..bb07151447 100644 --- a/lib/gpu/Opencl.makefile +++ b/lib/gpu/Opencl.makefile @@ -65,7 +65,8 @@ OBJS = $(OBJ_DIR)/lal_atom.o $(OBJ_DIR)/lal_answer.o \ $(OBJ_DIR)/lal_coul.o $(OBJ_DIR)/lal_coul_ext.o \ $(OBJ_DIR)/lal_coul_debye.o $(OBJ_DIR)/lal_coul_debye_ext.o \ $(OBJ_DIR)/lal_zbl.o $(OBJ_DIR)/lal_zbl_ext.o \ - $(OBJ_DIR)/lal_lj_cubic.o $(OBJ_DIR)/lal_lj_cubic_ext.o + $(OBJ_DIR)/lal_lj_cubic.o $(OBJ_DIR)/lal_lj_cubic_ext.o \ + $(OBJ_DIR)/lal_ufm.o $(OBJ_DIR)/lal_ufm_ext.o KERS = $(OBJ_DIR)/device_cl.h $(OBJ_DIR)/atom_cl.h \ $(OBJ_DIR)/neighbor_cpu_cl.h $(OBJ_DIR)/pppm_cl.h \ @@ -93,7 +94,8 @@ KERS = $(OBJ_DIR)/device_cl.h $(OBJ_DIR)/atom_cl.h \ $(OBJ_DIR)/tersoff_cl.h $(OBJ_DIR)/tersoff_zbl_cl.h \ $(OBJ_DIR)/tersoff_mod_cl.h $(OBJ_DIR)/coul_cl.h \ $(OBJ_DIR)/coul_debye_cl.h $(OBJ_DIR)/zbl_cl.h \ - $(OBJ_DIR)/lj_cubic_cl.h $(OBJ_DIR)/vashishta_cl.h + $(OBJ_DIR)/lj_cubic_cl.h $(OBJ_DIR)/vashishta_cl.h \ + $(OBJ_DIR)/ufm_cl.h OCL_EXECS = $(BIN_DIR)/ocl_get_devices @@ -577,6 +579,15 @@ $(OBJ_DIR)/lal_lj_cubic.o: $(ALL_H) lal_lj_cubic.h lal_lj_cubic.cpp $(OBJ_DIR)/ $(OBJ_DIR)/lal_lj_cubic_ext.o: $(ALL_H) lal_lj_cubic.h lal_lj_cubic_ext.cpp lal_base_atomic.h $(OCL) -o $@ -c lal_lj_cubic_ext.cpp -I$(OBJ_DIR) +$(OBJ_DIR)/ufm_cl.h: lal_ufm.cu $(PRE1_H) + $(BSH) ./geryon/file_to_cstr.sh ufm $(PRE1_H) lal_ufm.cu $(OBJ_DIR)/ufm_cl.h; + +$(OBJ_DIR)/lal_ufm.o: $(ALL_H) lal_ufm.h lal_ufm.cpp $(OBJ_DIR)/ufm_cl.h $(OBJ_DIR)/ufm_cl.h $(OBJ_DIR)/lal_base_atomic.o + $(OCL) -o $@ -c lal_ufm.cpp -I$(OBJ_DIR) + +$(OBJ_DIR)/lal_ufm_ext.o: $(ALL_H) lal_ufm.h lal_ufm_ext.cpp lal_base_atomic.h + $(OCL) -o $@ -c lal_ufm_ext.cpp -I$(OBJ_DIR) + $(BIN_DIR)/ocl_get_devices: ./geryon/ucl_get_devices.cpp $(OCL) -o $@ ./geryon/ucl_get_devices.cpp -DUCL_OPENCL $(OCL_LINK) -- GitLab From 378c5071bf8668c0a199ce53bcea915109f248f3 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 12 Feb 2018 14:26:05 -0500 Subject: [PATCH 055/134] protect library interface from issuing lammps commands during run and minimize --- src/library.cpp | 17 +++++++++++++++-- 1 file changed, 15 insertions(+), 2 deletions(-) diff --git a/src/library.cpp b/src/library.cpp index 8f87d6fab2..0544aa5a4a 100644 --- a/src/library.cpp +++ b/src/library.cpp @@ -203,7 +203,10 @@ void lammps_file(void *ptr, char *str) BEGIN_CAPTURE { - lmp->input->file(str); + if (lmp->update->whichflag != 0) + lmp->error->all(FLERR,"Library error: issuing LAMMPS command during run"); + else + lmp->input->file(str); } END_CAPTURE } @@ -221,7 +224,10 @@ char *lammps_command(void *ptr, char *str) BEGIN_CAPTURE { - result = lmp->input->one(str); + if (lmp->update->whichflag != 0) + lmp->error->all(FLERR,"Library error: issuing LAMMPS command during run"); + else + result = lmp->input->one(str); } END_CAPTURE @@ -270,6 +276,13 @@ void lammps_commands_string(void *ptr, char *str) { LAMMPS *lmp = (LAMMPS *) ptr; + BEGIN_CAPTURE + { + if (lmp->update->whichflag != 0) + lmp->error->all(FLERR,"Library error: issuing LAMMPS command during run"); + } + END_CAPTURE + // make copy of str so can strtok() it int n = strlen(str) + 1; -- GitLab From 3a909e15ae34b32c90633a40650ae975179ed6ab Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 13 Feb 2018 11:43:52 +0100 Subject: [PATCH 056/134] remove non-functional doxygen generated navigation header from AtC doc files --- doc/src/USER/atc/man_add_molecule.html | 12 ------------ doc/src/USER/atc/man_add_species.html | 12 ------------ doc/src/USER/atc/man_atom_element_map.html | 12 ------------ doc/src/USER/atc/man_atom_weight.html | 12 ------------ doc/src/USER/atc/man_atomic_charge.html | 12 ------------ doc/src/USER/atc/man_boundary.html | 12 ------------ doc/src/USER/atc/man_boundary_dynamics.html | 12 ------------ doc/src/USER/atc/man_boundary_faceset.html | 12 ------------ doc/src/USER/atc/man_boundary_integral.html | 14 +------------- .../USER/atc/man_consistent_fe_initialization.html | 12 ------------ doc/src/USER/atc/man_contour_integral.html | 14 +------------- doc/src/USER/atc/man_control.html | 12 ------------ doc/src/USER/atc/man_control_momentum.html | 12 ------------ doc/src/USER/atc/man_control_thermal.html | 12 ------------ ..._control_thermal_correction_max_iterations.html | 12 ------------ doc/src/USER/atc/man_decomposition.html | 12 ------------ doc/src/USER/atc/man_electron_integration.html | 14 +------------- doc/src/USER/atc/man_equilibrium_start.html | 12 ------------ doc/src/USER/atc/man_extrinsic_exchange.html | 14 +------------- doc/src/USER/atc/man_fe_md_boundary.html | 12 ------------ doc/src/USER/atc/man_filter_scale.html | 12 ------------ doc/src/USER/atc/man_filter_type.html | 12 ------------ doc/src/USER/atc/man_fix_atc.html | 12 ------------ doc/src/USER/atc/man_fix_flux.html | 12 ------------ doc/src/USER/atc/man_fix_nodes.html | 12 ------------ doc/src/USER/atc/man_hardy_computes.html | 14 +------------- doc/src/USER/atc/man_hardy_fields.html | 14 +------------- doc/src/USER/atc/man_hardy_gradients.html | 14 +------------- doc/src/USER/atc/man_hardy_kernel.html | 14 +------------- doc/src/USER/atc/man_hardy_on_the_fly.html | 14 +------------- doc/src/USER/atc/man_hardy_rates.html | 14 +------------- doc/src/USER/atc/man_initial.html | 12 ------------ doc/src/USER/atc/man_internal_atom_integrate.html | 12 ------------ doc/src/USER/atc/man_internal_element_set.html | 12 ------------ doc/src/USER/atc/man_internal_quadrature.html | 12 ------------ doc/src/USER/atc/man_kernel_function.html | 14 +------------- doc/src/USER/atc/man_localized_lambda.html | 12 ------------ doc/src/USER/atc/man_lumped_lambda_solve.html | 12 ------------ doc/src/USER/atc/man_mask_direction.html | 12 ------------ doc/src/USER/atc/man_mass_matrix.html | 12 ------------ doc/src/USER/atc/man_material.html | 12 ------------ doc/src/USER/atc/man_mesh_add_to_nodeset.html | 12 ------------ doc/src/USER/atc/man_mesh_create.html | 12 ------------ doc/src/USER/atc/man_mesh_create_elementset.html | 12 ------------ doc/src/USER/atc/man_mesh_create_faceset_box.html | 12 ------------ .../USER/atc/man_mesh_create_faceset_plane.html | 12 ------------ doc/src/USER/atc/man_mesh_create_nodeset.html | 12 ------------ doc/src/USER/atc/man_mesh_delete_elements.html | 12 ------------ .../USER/atc/man_mesh_nodeset_to_elementset.html | 12 ------------ doc/src/USER/atc/man_mesh_output.html | 12 ------------ doc/src/USER/atc/man_mesh_quadrature.html | 12 ------------ doc/src/USER/atc/man_mesh_read.html | 12 ------------ doc/src/USER/atc/man_mesh_write.html | 12 ------------ .../USER/atc/man_momentum_time_integration.html | 14 +------------- doc/src/USER/atc/man_output.html | 14 +------------- doc/src/USER/atc/man_output_elementset.html | 14 +------------- doc/src/USER/atc/man_output_nodeset.html | 14 +------------- doc/src/USER/atc/man_pair_interactions.html | 12 ------------ doc/src/USER/atc/man_poisson_solver.html | 12 ------------ doc/src/USER/atc/man_read_restart.html | 12 ------------ doc/src/USER/atc/man_remove_molecule.html | 12 ------------ doc/src/USER/atc/man_remove_source.html | 12 ------------ doc/src/USER/atc/man_remove_species.html | 12 ------------ .../atc/man_reset_atomic_reference_positions.html | 12 ------------ doc/src/USER/atc/man_reset_time.html | 12 ------------ doc/src/USER/atc/man_sample_frequency.html | 14 +------------- doc/src/USER/atc/man_set.html | 14 +------------- doc/src/USER/atc/man_source.html | 12 ------------ doc/src/USER/atc/man_source_integration.html | 12 ------------ doc/src/USER/atc/man_temperature_definition.html | 12 ------------ doc/src/USER/atc/man_thermal_time_integration.html | 14 +------------- doc/src/USER/atc/man_time_filter.html | 12 ------------ doc/src/USER/atc/man_track_displacement.html | 12 ------------ doc/src/USER/atc/man_unfix_flux.html | 12 ------------ doc/src/USER/atc/man_unfix_nodes.html | 12 ------------ doc/src/USER/atc/man_write_atom_weights.html | 12 ------------ doc/src/USER/atc/man_write_restart.html | 12 ------------ 77 files changed, 18 insertions(+), 942 deletions(-) diff --git a/doc/src/USER/atc/man_add_molecule.html b/doc/src/USER/atc/man_add_molecule.html index 99270c7276..9eeebfac7d 100644 --- a/doc/src/USER/atc/man_add_molecule.html +++ b/doc/src/USER/atc/man_add_molecule.html @@ -8,18 +8,6 @@ -
diff --git a/doc/src/USER/atc/man_add_species.html b/doc/src/USER/atc/man_add_species.html index 95192034d9..06b8c0b91c 100644 --- a/doc/src/USER/atc/man_add_species.html +++ b/doc/src/USER/atc/man_add_species.html @@ -8,18 +8,6 @@ -
diff --git a/doc/src/USER/atc/man_atom_element_map.html b/doc/src/USER/atc/man_atom_element_map.html index 3073c0f920..351447e07e 100644 --- a/doc/src/USER/atc/man_atom_element_map.html +++ b/doc/src/USER/atc/man_atom_element_map.html @@ -8,18 +8,6 @@ -
diff --git a/doc/src/USER/atc/man_atom_weight.html b/doc/src/USER/atc/man_atom_weight.html index 18b0dcae6e..def587b98b 100644 --- a/doc/src/USER/atc/man_atom_weight.html +++ b/doc/src/USER/atc/man_atom_weight.html @@ -8,18 +8,6 @@ -
diff --git a/doc/src/USER/atc/man_atomic_charge.html b/doc/src/USER/atc/man_atomic_charge.html index 718f8a433f..e0988cb98e 100644 --- a/doc/src/USER/atc/man_atomic_charge.html +++ b/doc/src/USER/atc/man_atomic_charge.html @@ -8,18 +8,6 @@ -
diff --git a/doc/src/USER/atc/man_boundary.html b/doc/src/USER/atc/man_boundary.html index 3e877355f1..ad7fe96cf4 100644 --- a/doc/src/USER/atc/man_boundary.html +++ b/doc/src/USER/atc/man_boundary.html @@ -8,18 +8,6 @@ -
diff --git a/doc/src/USER/atc/man_boundary_dynamics.html b/doc/src/USER/atc/man_boundary_dynamics.html index 87696b8b43..a68d1a252f 100644 --- a/doc/src/USER/atc/man_boundary_dynamics.html +++ b/doc/src/USER/atc/man_boundary_dynamics.html @@ -8,18 +8,6 @@ -
diff --git a/doc/src/USER/atc/man_boundary_faceset.html b/doc/src/USER/atc/man_boundary_faceset.html index 2e96330d6c..0e13df41e3 100644 --- a/doc/src/USER/atc/man_boundary_faceset.html +++ b/doc/src/USER/atc/man_boundary_faceset.html @@ -8,18 +8,6 @@ -
diff --git a/doc/src/USER/atc/man_boundary_integral.html b/doc/src/USER/atc/man_boundary_integral.html index 3e78f12963..6ba17562ee 100644 --- a/doc/src/USER/atc/man_boundary_integral.html +++ b/doc/src/USER/atc/man_boundary_integral.html @@ -8,18 +8,6 @@ -
@@ -39,7 +27,7 @@ description

Calculates a surface integral of the given field dotted with the outward normal of the faces and puts output in the "GLOBALS" file

restrictions

-

Must be used with the hardy/field type of AtC fix ( see fix atc command )

+

Must be used with the hardy/field type of AtC fix ( see fix atc command )

related

diff --git a/doc/src/USER/atc/man_consistent_fe_initialization.html b/doc/src/USER/atc/man_consistent_fe_initialization.html index f4c33f5076..16abc2593f 100644 --- a/doc/src/USER/atc/man_consistent_fe_initialization.html +++ b/doc/src/USER/atc/man_consistent_fe_initialization.html @@ -8,18 +8,6 @@ -
diff --git a/doc/src/USER/atc/man_contour_integral.html b/doc/src/USER/atc/man_contour_integral.html index c321605e88..da43a1d863 100644 --- a/doc/src/USER/atc/man_contour_integral.html +++ b/doc/src/USER/atc/man_contour_integral.html @@ -8,18 +8,6 @@ -
@@ -40,7 +28,7 @@ description

Calculates a surface integral of the given field dotted with the outward normal of the faces and puts output in the "GLOBALS" file

restrictions

-

Must be used with the hardy/field type of AtC fix ( see fix atc command )

+

Must be used with the hardy/field type of AtC fix ( see fix atc command )

related

diff --git a/doc/src/USER/atc/man_control.html b/doc/src/USER/atc/man_control.html index af0236f30e..b63c07b327 100644 --- a/doc/src/USER/atc/man_control.html +++ b/doc/src/USER/atc/man_control.html @@ -8,18 +8,6 @@ -
diff --git a/doc/src/USER/atc/man_control_momentum.html b/doc/src/USER/atc/man_control_momentum.html index 805c12567a..03e1264164 100644 --- a/doc/src/USER/atc/man_control_momentum.html +++ b/doc/src/USER/atc/man_control_momentum.html @@ -8,18 +8,6 @@ -
diff --git a/doc/src/USER/atc/man_control_thermal.html b/doc/src/USER/atc/man_control_thermal.html index 301297f306..0f70c595cc 100644 --- a/doc/src/USER/atc/man_control_thermal.html +++ b/doc/src/USER/atc/man_control_thermal.html @@ -8,18 +8,6 @@ -
diff --git a/doc/src/USER/atc/man_control_thermal_correction_max_iterations.html b/doc/src/USER/atc/man_control_thermal_correction_max_iterations.html index 8a511019f9..45f4d9246e 100644 --- a/doc/src/USER/atc/man_control_thermal_correction_max_iterations.html +++ b/doc/src/USER/atc/man_control_thermal_correction_max_iterations.html @@ -8,18 +8,6 @@ -
diff --git a/doc/src/USER/atc/man_decomposition.html b/doc/src/USER/atc/man_decomposition.html index 15725073d3..b57a276e31 100644 --- a/doc/src/USER/atc/man_decomposition.html +++ b/doc/src/USER/atc/man_decomposition.html @@ -8,18 +8,6 @@ -
diff --git a/doc/src/USER/atc/man_electron_integration.html b/doc/src/USER/atc/man_electron_integration.html index b14c14d86d..bb9a4f72bd 100644 --- a/doc/src/USER/atc/man_electron_integration.html +++ b/doc/src/USER/atc/man_electron_integration.html @@ -8,18 +8,6 @@ -
@@ -42,7 +30,7 @@ description

Switches between integration scheme for the electron temperature. The number of subcyling steps used to integrate the electron temperature 1 LAMMPS timestep can be manually adjusted to capture fast electron dynamics.

restrictions

-

For use only with two_temperature type of AtC fix ( see fix atc command )
+

For use only with two_temperature type of AtC fix ( see fix atc command )

default

diff --git a/doc/src/USER/atc/man_equilibrium_start.html b/doc/src/USER/atc/man_equilibrium_start.html index 3723cf98bf..08106f1174 100644 --- a/doc/src/USER/atc/man_equilibrium_start.html +++ b/doc/src/USER/atc/man_equilibrium_start.html @@ -8,18 +8,6 @@ -
diff --git a/doc/src/USER/atc/man_extrinsic_exchange.html b/doc/src/USER/atc/man_extrinsic_exchange.html index 8f6533ad64..dca429e3b8 100644 --- a/doc/src/USER/atc/man_extrinsic_exchange.html +++ b/doc/src/USER/atc/man_extrinsic_exchange.html @@ -8,18 +8,6 @@ -
@@ -38,7 +26,7 @@ restrictions

Only valid for use with two_temperature type of AtC fix.

related

-

see fix atc command

+

see fix atc command

default

on

diff --git a/doc/src/USER/atc/man_fe_md_boundary.html b/doc/src/USER/atc/man_fe_md_boundary.html index 06bca2b337..d83821b867 100644 --- a/doc/src/USER/atc/man_fe_md_boundary.html +++ b/doc/src/USER/atc/man_fe_md_boundary.html @@ -8,18 +8,6 @@ -
diff --git a/doc/src/USER/atc/man_filter_scale.html b/doc/src/USER/atc/man_filter_scale.html index 975f87e949..bca799804f 100644 --- a/doc/src/USER/atc/man_filter_scale.html +++ b/doc/src/USER/atc/man_filter_scale.html @@ -8,18 +8,6 @@ -
diff --git a/doc/src/USER/atc/man_filter_type.html b/doc/src/USER/atc/man_filter_type.html index 8d9dbd3d12..8b7d7ad58e 100644 --- a/doc/src/USER/atc/man_filter_type.html +++ b/doc/src/USER/atc/man_filter_type.html @@ -8,18 +8,6 @@ -
diff --git a/doc/src/USER/atc/man_fix_atc.html b/doc/src/USER/atc/man_fix_atc.html index e710c28ed2..0e14498ffe 100644 --- a/doc/src/USER/atc/man_fix_atc.html +++ b/doc/src/USER/atc/man_fix_atc.html @@ -8,18 +8,6 @@ -
diff --git a/doc/src/USER/atc/man_fix_flux.html b/doc/src/USER/atc/man_fix_flux.html index d8369a8785..46400e9103 100644 --- a/doc/src/USER/atc/man_fix_flux.html +++ b/doc/src/USER/atc/man_fix_flux.html @@ -8,18 +8,6 @@ -
diff --git a/doc/src/USER/atc/man_fix_nodes.html b/doc/src/USER/atc/man_fix_nodes.html index cf5c93590a..4745e241c6 100644 --- a/doc/src/USER/atc/man_fix_nodes.html +++ b/doc/src/USER/atc/man_fix_nodes.html @@ -8,18 +8,6 @@ -
diff --git a/doc/src/USER/atc/man_hardy_computes.html b/doc/src/USER/atc/man_hardy_computes.html index c16550742b..e6fb1430a6 100644 --- a/doc/src/USER/atc/man_hardy_computes.html +++ b/doc/src/USER/atc/man_hardy_computes.html @@ -8,18 +8,6 @@ -
@@ -50,7 +38,7 @@ description

restrictions

-

Must be used with the hardy/field type of AtC fix ( see fix atc command )
+

Must be used with the hardy/field type of AtC fix ( see fix atc command )
Per-atom compute must be specified before corresponding continuum field can be requested

diff --git a/doc/src/USER/atc/man_hardy_fields.html b/doc/src/USER/atc/man_hardy_fields.html index 1f55fd5e37..c393bcba2a 100644 --- a/doc/src/USER/atc/man_hardy_fields.html +++ b/doc/src/USER/atc/man_hardy_fields.html @@ -8,18 +8,6 @@ -
@@ -68,7 +56,7 @@ description

will only output the velocity and temperature fields.

restrictions

-

Must be used with the hardy/field type of AtC fix, see fix atc command. Currently, the stress and heat flux formulas are only correct for central force potentials, e.g. Lennard-Jones and EAM but not Stillinger-Weber.

+

Must be used with the hardy/field type of AtC fix, see fix atc command. Currently, the stress and heat flux formulas are only correct for central force potentials, e.g. Lennard-Jones and EAM but not Stillinger-Weber.

related

See fix_modify AtC gradients , fix_modify AtC rates and fix_modify AtC computes

diff --git a/doc/src/USER/atc/man_hardy_gradients.html b/doc/src/USER/atc/man_hardy_gradients.html index 708fecbca1..12a80c2166 100644 --- a/doc/src/USER/atc/man_hardy_gradients.html +++ b/doc/src/USER/atc/man_hardy_gradients.html @@ -8,18 +8,6 @@ -
@@ -43,7 +31,7 @@ description

Requests calculation and ouput of gradients of the fields from the transfer class. These gradients will be with regard to spatial or material coordinate for eulerian or lagrangian analysis, respectively, as specified by atom_element_map (see fix_modify AtC atom_element_map )

restrictions

-

Must be used with the hardy/field type of AtC fix ( see fix atc command )

+

Must be used with the hardy/field type of AtC fix ( see fix atc command )

related

diff --git a/doc/src/USER/atc/man_hardy_kernel.html b/doc/src/USER/atc/man_hardy_kernel.html index 3d81b367dd..6c8ddd9923 100644 --- a/doc/src/USER/atc/man_hardy_kernel.html +++ b/doc/src/USER/atc/man_hardy_kernel.html @@ -8,18 +8,6 @@ -
@@ -51,7 +39,7 @@ restrictions

Must be used with the hardy AtC fix
For bar kernel types, half-width oriented along x-direction
For cylinder kernel types, cylindrical axis is assumed to be in z-direction
- ( see fix atc command )

+ ( see fix atc command )

related

diff --git a/doc/src/USER/atc/man_hardy_on_the_fly.html b/doc/src/USER/atc/man_hardy_on_the_fly.html index d140cf6840..bc2d71a17b 100644 --- a/doc/src/USER/atc/man_hardy_on_the_fly.html +++ b/doc/src/USER/atc/man_hardy_on_the_fly.html @@ -8,18 +8,6 @@ -
@@ -45,7 +33,7 @@ description

restrictions

-

Must be used with the hardy/field type of AtC fix ( see fix atc command )

+

Must be used with the hardy/field type of AtC fix ( see fix atc command )

related

diff --git a/doc/src/USER/atc/man_hardy_rates.html b/doc/src/USER/atc/man_hardy_rates.html index ab0315cb65..4edec12d68 100644 --- a/doc/src/USER/atc/man_hardy_rates.html +++ b/doc/src/USER/atc/man_hardy_rates.html @@ -8,18 +8,6 @@ -
@@ -44,7 +32,7 @@ description

restrictions

-

Must be used with the hardy/field type of AtC fix ( see fix atc command )

+

Must be used with the hardy/field type of AtC fix ( see fix atc command )

related

diff --git a/doc/src/USER/atc/man_initial.html b/doc/src/USER/atc/man_initial.html index c0a0be3852..539d8afd59 100644 --- a/doc/src/USER/atc/man_initial.html +++ b/doc/src/USER/atc/man_initial.html @@ -8,18 +8,6 @@ -
diff --git a/doc/src/USER/atc/man_internal_atom_integrate.html b/doc/src/USER/atc/man_internal_atom_integrate.html index b15bf71aad..5a8704c46f 100644 --- a/doc/src/USER/atc/man_internal_atom_integrate.html +++ b/doc/src/USER/atc/man_internal_atom_integrate.html @@ -8,18 +8,6 @@ -
diff --git a/doc/src/USER/atc/man_internal_element_set.html b/doc/src/USER/atc/man_internal_element_set.html index 31bee57860..bf1cb007f6 100644 --- a/doc/src/USER/atc/man_internal_element_set.html +++ b/doc/src/USER/atc/man_internal_element_set.html @@ -8,18 +8,6 @@ -
diff --git a/doc/src/USER/atc/man_internal_quadrature.html b/doc/src/USER/atc/man_internal_quadrature.html index 172187c298..8ad3399e86 100644 --- a/doc/src/USER/atc/man_internal_quadrature.html +++ b/doc/src/USER/atc/man_internal_quadrature.html @@ -8,18 +8,6 @@ -
diff --git a/doc/src/USER/atc/man_kernel_function.html b/doc/src/USER/atc/man_kernel_function.html index 08ec827dec..e2702cd9fc 100644 --- a/doc/src/USER/atc/man_kernel_function.html +++ b/doc/src/USER/atc/man_kernel_function.html @@ -8,18 +8,6 @@ -
@@ -50,7 +38,7 @@ restrictions

Must be used with the hardy AtC fix
For bar kernel types, half-width oriented along x-direction
For cylinder kernel types, cylindrical axis is assumed to be in z-direction
- ( see fix atc command )

+ ( see fix atc command )

related

diff --git a/doc/src/USER/atc/man_localized_lambda.html b/doc/src/USER/atc/man_localized_lambda.html index 5dadb9d730..e435504233 100644 --- a/doc/src/USER/atc/man_localized_lambda.html +++ b/doc/src/USER/atc/man_localized_lambda.html @@ -8,18 +8,6 @@ -
diff --git a/doc/src/USER/atc/man_lumped_lambda_solve.html b/doc/src/USER/atc/man_lumped_lambda_solve.html index bb3f8cfde8..43eee362e2 100644 --- a/doc/src/USER/atc/man_lumped_lambda_solve.html +++ b/doc/src/USER/atc/man_lumped_lambda_solve.html @@ -8,18 +8,6 @@ -
diff --git a/doc/src/USER/atc/man_mask_direction.html b/doc/src/USER/atc/man_mask_direction.html index 01ca9d192b..07cf7a9418 100644 --- a/doc/src/USER/atc/man_mask_direction.html +++ b/doc/src/USER/atc/man_mask_direction.html @@ -8,18 +8,6 @@ -
diff --git a/doc/src/USER/atc/man_mass_matrix.html b/doc/src/USER/atc/man_mass_matrix.html index 5f543fc20c..40f489985d 100644 --- a/doc/src/USER/atc/man_mass_matrix.html +++ b/doc/src/USER/atc/man_mass_matrix.html @@ -8,18 +8,6 @@ -
diff --git a/doc/src/USER/atc/man_material.html b/doc/src/USER/atc/man_material.html index 9867e90f77..8460b04a82 100644 --- a/doc/src/USER/atc/man_material.html +++ b/doc/src/USER/atc/man_material.html @@ -8,18 +8,6 @@ -
diff --git a/doc/src/USER/atc/man_mesh_add_to_nodeset.html b/doc/src/USER/atc/man_mesh_add_to_nodeset.html index cf5ad52f60..5318e60cd1 100644 --- a/doc/src/USER/atc/man_mesh_add_to_nodeset.html +++ b/doc/src/USER/atc/man_mesh_add_to_nodeset.html @@ -8,18 +8,6 @@ -
diff --git a/doc/src/USER/atc/man_mesh_create.html b/doc/src/USER/atc/man_mesh_create.html index efaf7f4307..c128d03916 100644 --- a/doc/src/USER/atc/man_mesh_create.html +++ b/doc/src/USER/atc/man_mesh_create.html @@ -8,18 +8,6 @@ -
diff --git a/doc/src/USER/atc/man_mesh_create_elementset.html b/doc/src/USER/atc/man_mesh_create_elementset.html index 51bdae4faa..9d87a5be37 100644 --- a/doc/src/USER/atc/man_mesh_create_elementset.html +++ b/doc/src/USER/atc/man_mesh_create_elementset.html @@ -8,18 +8,6 @@ -
diff --git a/doc/src/USER/atc/man_mesh_create_faceset_box.html b/doc/src/USER/atc/man_mesh_create_faceset_box.html index 163a6b442c..ddbeb7eccf 100644 --- a/doc/src/USER/atc/man_mesh_create_faceset_box.html +++ b/doc/src/USER/atc/man_mesh_create_faceset_box.html @@ -8,18 +8,6 @@ -
diff --git a/doc/src/USER/atc/man_mesh_create_faceset_plane.html b/doc/src/USER/atc/man_mesh_create_faceset_plane.html index 3ca1108d1a..af79885ed5 100644 --- a/doc/src/USER/atc/man_mesh_create_faceset_plane.html +++ b/doc/src/USER/atc/man_mesh_create_faceset_plane.html @@ -8,18 +8,6 @@ -
diff --git a/doc/src/USER/atc/man_mesh_create_nodeset.html b/doc/src/USER/atc/man_mesh_create_nodeset.html index 9d5d155654..32ac7f67e1 100644 --- a/doc/src/USER/atc/man_mesh_create_nodeset.html +++ b/doc/src/USER/atc/man_mesh_create_nodeset.html @@ -8,18 +8,6 @@ -
diff --git a/doc/src/USER/atc/man_mesh_delete_elements.html b/doc/src/USER/atc/man_mesh_delete_elements.html index cc269c8e65..d43fe91565 100644 --- a/doc/src/USER/atc/man_mesh_delete_elements.html +++ b/doc/src/USER/atc/man_mesh_delete_elements.html @@ -8,18 +8,6 @@ -
diff --git a/doc/src/USER/atc/man_mesh_nodeset_to_elementset.html b/doc/src/USER/atc/man_mesh_nodeset_to_elementset.html index 45d03fc986..0fba4885ae 100644 --- a/doc/src/USER/atc/man_mesh_nodeset_to_elementset.html +++ b/doc/src/USER/atc/man_mesh_nodeset_to_elementset.html @@ -8,18 +8,6 @@ -
diff --git a/doc/src/USER/atc/man_mesh_output.html b/doc/src/USER/atc/man_mesh_output.html index be1b4c194f..fb1d91f153 100644 --- a/doc/src/USER/atc/man_mesh_output.html +++ b/doc/src/USER/atc/man_mesh_output.html @@ -8,18 +8,6 @@ -
diff --git a/doc/src/USER/atc/man_mesh_quadrature.html b/doc/src/USER/atc/man_mesh_quadrature.html index d5291d99db..f5d5e4873d 100644 --- a/doc/src/USER/atc/man_mesh_quadrature.html +++ b/doc/src/USER/atc/man_mesh_quadrature.html @@ -8,18 +8,6 @@ -
diff --git a/doc/src/USER/atc/man_mesh_read.html b/doc/src/USER/atc/man_mesh_read.html index a497a2ed04..10bf2a644a 100644 --- a/doc/src/USER/atc/man_mesh_read.html +++ b/doc/src/USER/atc/man_mesh_read.html @@ -8,18 +8,6 @@ -
diff --git a/doc/src/USER/atc/man_mesh_write.html b/doc/src/USER/atc/man_mesh_write.html index 21754a1e68..e484b0466d 100644 --- a/doc/src/USER/atc/man_mesh_write.html +++ b/doc/src/USER/atc/man_mesh_write.html @@ -8,18 +8,6 @@ -
diff --git a/doc/src/USER/atc/man_momentum_time_integration.html b/doc/src/USER/atc/man_momentum_time_integration.html index 3b987f70ef..e4ad7256b9 100644 --- a/doc/src/USER/atc/man_momentum_time_integration.html +++ b/doc/src/USER/atc/man_momentum_time_integration.html @@ -8,18 +8,6 @@ -
@@ -48,7 +36,7 @@ examples

description

related

-

see fix atc command

+

see fix atc command

default

none

diff --git a/doc/src/USER/atc/man_output.html b/doc/src/USER/atc/man_output.html index 3129ff30c9..892424a902 100644 --- a/doc/src/USER/atc/man_output.html +++ b/doc/src/USER/atc/man_output.html @@ -8,18 +8,6 @@ -
@@ -51,7 +39,7 @@ description restrictions

related

-

see fix atc command

+

see fix atc command

default

no default format output indexed by time

diff --git a/doc/src/USER/atc/man_output_elementset.html b/doc/src/USER/atc/man_output_elementset.html index be259388ba..ae1da8d878 100644 --- a/doc/src/USER/atc/man_output_elementset.html +++ b/doc/src/USER/atc/man_output_elementset.html @@ -8,18 +8,6 @@ -
@@ -42,7 +30,7 @@ description restrictions

related

-

see fix atc command

+

see fix atc command

default

none

diff --git a/doc/src/USER/atc/man_output_nodeset.html b/doc/src/USER/atc/man_output_nodeset.html index db76c8008e..3005057d0d 100644 --- a/doc/src/USER/atc/man_output_nodeset.html +++ b/doc/src/USER/atc/man_output_nodeset.html @@ -8,18 +8,6 @@ -
@@ -43,7 +31,7 @@ description restrictions

related

-

see fix atc command

+

see fix atc command

default

none

diff --git a/doc/src/USER/atc/man_pair_interactions.html b/doc/src/USER/atc/man_pair_interactions.html index d46dcb1234..0393b29d56 100644 --- a/doc/src/USER/atc/man_pair_interactions.html +++ b/doc/src/USER/atc/man_pair_interactions.html @@ -8,18 +8,6 @@ -
diff --git a/doc/src/USER/atc/man_poisson_solver.html b/doc/src/USER/atc/man_poisson_solver.html index d69d74db1a..52022222f1 100644 --- a/doc/src/USER/atc/man_poisson_solver.html +++ b/doc/src/USER/atc/man_poisson_solver.html @@ -8,18 +8,6 @@ -
diff --git a/doc/src/USER/atc/man_read_restart.html b/doc/src/USER/atc/man_read_restart.html index 96168fccc7..b6da026bc8 100644 --- a/doc/src/USER/atc/man_read_restart.html +++ b/doc/src/USER/atc/man_read_restart.html @@ -8,18 +8,6 @@ -
diff --git a/doc/src/USER/atc/man_remove_molecule.html b/doc/src/USER/atc/man_remove_molecule.html index 054291efda..0e288c9bee 100644 --- a/doc/src/USER/atc/man_remove_molecule.html +++ b/doc/src/USER/atc/man_remove_molecule.html @@ -8,18 +8,6 @@ -
diff --git a/doc/src/USER/atc/man_remove_source.html b/doc/src/USER/atc/man_remove_source.html index d1d249eb76..837a2a94e4 100644 --- a/doc/src/USER/atc/man_remove_source.html +++ b/doc/src/USER/atc/man_remove_source.html @@ -8,18 +8,6 @@ -
diff --git a/doc/src/USER/atc/man_remove_species.html b/doc/src/USER/atc/man_remove_species.html index ba94a52658..0fc06d1cf9 100644 --- a/doc/src/USER/atc/man_remove_species.html +++ b/doc/src/USER/atc/man_remove_species.html @@ -8,18 +8,6 @@ -
diff --git a/doc/src/USER/atc/man_reset_atomic_reference_positions.html b/doc/src/USER/atc/man_reset_atomic_reference_positions.html index cb82f61bbb..bc9ca16806 100644 --- a/doc/src/USER/atc/man_reset_atomic_reference_positions.html +++ b/doc/src/USER/atc/man_reset_atomic_reference_positions.html @@ -8,18 +8,6 @@ -
diff --git a/doc/src/USER/atc/man_reset_time.html b/doc/src/USER/atc/man_reset_time.html index 35d75ccb97..a20cf9d0bf 100644 --- a/doc/src/USER/atc/man_reset_time.html +++ b/doc/src/USER/atc/man_reset_time.html @@ -8,18 +8,6 @@ -
diff --git a/doc/src/USER/atc/man_sample_frequency.html b/doc/src/USER/atc/man_sample_frequency.html index 13f468b222..ba2544edc4 100644 --- a/doc/src/USER/atc/man_sample_frequency.html +++ b/doc/src/USER/atc/man_sample_frequency.html @@ -8,18 +8,6 @@ -
@@ -37,7 +25,7 @@ description

Specifies a frequency at which fields are computed for the case where time filters are being applied.

restrictions

-

Must be used with the hardy/field AtC fix ( see fix atc command ) and is only relevant when time filters are being used.

+

Must be used with the hardy/field AtC fix ( see fix atc command ) and is only relevant when time filters are being used.

related

diff --git a/doc/src/USER/atc/man_set.html b/doc/src/USER/atc/man_set.html index d104e535b6..993d9948d8 100644 --- a/doc/src/USER/atc/man_set.html +++ b/doc/src/USER/atc/man_set.html @@ -8,18 +8,6 @@ -
@@ -42,7 +30,7 @@ description

Used to set various quantities for the post-processing algorithms. It sets the zero point for the potential energy density using the value provided for all nodes, or from the current configuration of the lattice if no value is provided, or values provided within the specified filename.

restrictions

-

Must be used with the hardy/field type of AtC fix ( see fix atc command )

+

Must be used with the hardy/field type of AtC fix ( see fix atc command )

related

diff --git a/doc/src/USER/atc/man_source.html b/doc/src/USER/atc/man_source.html index 833b2a866f..81cb7cee4a 100644 --- a/doc/src/USER/atc/man_source.html +++ b/doc/src/USER/atc/man_source.html @@ -8,18 +8,6 @@ -
diff --git a/doc/src/USER/atc/man_source_integration.html b/doc/src/USER/atc/man_source_integration.html index 70f62d2e57..80b66edb80 100644 --- a/doc/src/USER/atc/man_source_integration.html +++ b/doc/src/USER/atc/man_source_integration.html @@ -8,18 +8,6 @@ -
diff --git a/doc/src/USER/atc/man_temperature_definition.html b/doc/src/USER/atc/man_temperature_definition.html index f4fb21471c..18f89798cc 100644 --- a/doc/src/USER/atc/man_temperature_definition.html +++ b/doc/src/USER/atc/man_temperature_definition.html @@ -8,18 +8,6 @@ -
diff --git a/doc/src/USER/atc/man_thermal_time_integration.html b/doc/src/USER/atc/man_thermal_time_integration.html index c2f636134f..8cceba845d 100644 --- a/doc/src/USER/atc/man_thermal_time_integration.html +++ b/doc/src/USER/atc/man_thermal_time_integration.html @@ -8,18 +8,6 @@ -
@@ -47,7 +35,7 @@ examples

description

related

-

see fix atc command

+

see fix atc command

default

none

diff --git a/doc/src/USER/atc/man_time_filter.html b/doc/src/USER/atc/man_time_filter.html index ec70fed871..d75dc0703f 100644 --- a/doc/src/USER/atc/man_time_filter.html +++ b/doc/src/USER/atc/man_time_filter.html @@ -8,18 +8,6 @@ -
diff --git a/doc/src/USER/atc/man_track_displacement.html b/doc/src/USER/atc/man_track_displacement.html index 8f729cffe3..c9b13d4094 100644 --- a/doc/src/USER/atc/man_track_displacement.html +++ b/doc/src/USER/atc/man_track_displacement.html @@ -8,18 +8,6 @@ -
diff --git a/doc/src/USER/atc/man_unfix_flux.html b/doc/src/USER/atc/man_unfix_flux.html index b2a19a7fd0..786a3f243a 100644 --- a/doc/src/USER/atc/man_unfix_flux.html +++ b/doc/src/USER/atc/man_unfix_flux.html @@ -8,18 +8,6 @@ -
diff --git a/doc/src/USER/atc/man_unfix_nodes.html b/doc/src/USER/atc/man_unfix_nodes.html index 498d549f9e..08266b4012 100644 --- a/doc/src/USER/atc/man_unfix_nodes.html +++ b/doc/src/USER/atc/man_unfix_nodes.html @@ -8,18 +8,6 @@ -
diff --git a/doc/src/USER/atc/man_write_atom_weights.html b/doc/src/USER/atc/man_write_atom_weights.html index 939506a28e..c91a51487c 100644 --- a/doc/src/USER/atc/man_write_atom_weights.html +++ b/doc/src/USER/atc/man_write_atom_weights.html @@ -8,18 +8,6 @@ -
diff --git a/doc/src/USER/atc/man_write_restart.html b/doc/src/USER/atc/man_write_restart.html index 6ea350d5e8..42f43e3e9c 100644 --- a/doc/src/USER/atc/man_write_restart.html +++ b/doc/src/USER/atc/man_write_restart.html @@ -8,18 +8,6 @@ -
-- GitLab From f890cdfb9e728250391aae83f376a8665e7010d6 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 13 Feb 2018 11:44:07 +0100 Subject: [PATCH 057/134] correct formatting in fix atc docs --- doc/src/fix_atc.txt | 13 +++++-------- 1 file changed, 5 insertions(+), 8 deletions(-) diff --git a/doc/src/fix_atc.txt b/doc/src/fix_atc.txt index 75a82f063a..49014f0591 100644 --- a/doc/src/fix_atc.txt +++ b/doc/src/fix_atc.txt @@ -90,13 +90,11 @@ likewise for this post-processing example: run 1000 :pre the mesh's linear interpolation functions can be used as the localization function - by using the field option: +by using the field option: fix AtC internal atc field - fix_modify AtC mesh create 1 1 1 box p p p - - ... + ... :pre Note coupling and post-processing can be combined in the same simulations using separate fixes. @@ -108,11 +106,10 @@ No information about this fix is written to "binary restart files"_restart.html. [Restrictions:] -Thermal and two_temperature (coupling) types use a Verlet time-integration algorithm. The hardy type does not contain its own time-integrator and must be used with a separate fix that does contain one, e.g. nve, nvt, etc. +Thermal and two_temperature (coupling) types use a Verlet time-integration algorithm. The hardy type does not contain its own time-integrator and must be used with a separate fix that does contain one, e.g. nve, nvt, etc. In addition, currently: -Currently, -- the coupling is restricted to thermal physics -- the FE computations are done in serial on each processor. :ul +the coupling is restricted to thermal physics :ulb,l +the FE computations are done in serial on each processor. :l,ule [Related commands:] -- GitLab From 3ceec36b8494b698f22e61178b4e47dde8ef5e4a Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 13 Feb 2018 12:38:48 +0100 Subject: [PATCH 058/134] improve format --- doc/src/Manual.txt | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/doc/src/Manual.txt b/doc/src/Manual.txt index 1a4d2eb779..127ff0dfa4 100644 --- a/doc/src/Manual.txt +++ b/doc/src/Manual.txt @@ -3,7 +3,7 @@ LAMMPS Users Manual - + -- GitLab From 44faa8e9f50fbd9981d8ad8ab5fa302e0d5ecde8 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 13 Feb 2018 12:43:32 +0100 Subject: [PATCH 059/134] insert new toplevel text into USER-ATC docs, change header levels. --- doc/src/USER/atc/man_add_molecule.html | 38 ++++++++---- doc/src/USER/atc/man_add_species.html | 38 ++++++++---- doc/src/USER/atc/man_atom_element_map.html | 38 ++++++++---- doc/src/USER/atc/man_atom_weight.html | 38 ++++++++---- doc/src/USER/atc/man_atomic_charge.html | 38 ++++++++---- doc/src/USER/atc/man_boundary.html | 34 +++++++--- doc/src/USER/atc/man_boundary_dynamics.html | 34 +++++++--- doc/src/USER/atc/man_boundary_faceset.html | 38 ++++++++---- doc/src/USER/atc/man_boundary_integral.html | 38 ++++++++---- .../atc/man_consistent_fe_initialization.html | 38 ++++++++---- doc/src/USER/atc/man_contour_integral.html | 38 ++++++++---- doc/src/USER/atc/man_control.html | 38 ++++++++---- doc/src/USER/atc/man_control_momentum.html | 38 ++++++++---- doc/src/USER/atc/man_control_thermal.html | 38 ++++++++---- ...rol_thermal_correction_max_iterations.html | 38 ++++++++---- doc/src/USER/atc/man_decomposition.html | 38 ++++++++---- .../USER/atc/man_electron_integration.html | 34 +++++++--- doc/src/USER/atc/man_equilibrium_start.html | 38 ++++++++---- doc/src/USER/atc/man_extrinsic_exchange.html | 38 ++++++++---- doc/src/USER/atc/man_fe_md_boundary.html | 38 ++++++++---- doc/src/USER/atc/man_fem_mesh.html | 39 ++++++++---- doc/src/USER/atc/man_filter_scale.html | 38 ++++++++---- doc/src/USER/atc/man_filter_type.html | 38 ++++++++---- doc/src/USER/atc/man_fix_atc.html | 38 ++++++++---- doc/src/USER/atc/man_fix_flux.html | 38 ++++++++---- doc/src/USER/atc/man_fix_nodes.html | 38 ++++++++---- doc/src/USER/atc/man_hardy_computes.html | 38 ++++++++---- doc/src/USER/atc/man_hardy_fields.html | 38 ++++++++---- doc/src/USER/atc/man_hardy_gradients.html | 38 ++++++++---- doc/src/USER/atc/man_hardy_kernel.html | 38 ++++++++---- doc/src/USER/atc/man_hardy_on_the_fly.html | 38 ++++++++---- doc/src/USER/atc/man_hardy_rates.html | 38 ++++++++---- doc/src/USER/atc/man_initial.html | 34 +++++++--- .../USER/atc/man_internal_atom_integrate.html | 26 ++++++-- .../USER/atc/man_internal_element_set.html | 38 ++++++++---- doc/src/USER/atc/man_internal_quadrature.html | 42 ++++++++----- doc/src/USER/atc/man_kernel_function.html | 38 ++++++++---- doc/src/USER/atc/man_localized_lambda.html | 38 ++++++++---- doc/src/USER/atc/man_lumped_lambda_solve.html | 38 ++++++++---- doc/src/USER/atc/man_mask_direction.html | 38 ++++++++---- doc/src/USER/atc/man_mass_matrix.html | 38 ++++++++---- doc/src/USER/atc/man_material.html | 38 ++++++++---- doc/src/USER/atc/man_mesh_add_to_nodeset.html | 38 ++++++++---- doc/src/USER/atc/man_mesh_create.html | 38 ++++++++---- .../USER/atc/man_mesh_create_elementset.html | 38 ++++++++---- .../USER/atc/man_mesh_create_faceset_box.html | 38 ++++++++---- .../atc/man_mesh_create_faceset_plane.html | 38 ++++++++---- doc/src/USER/atc/man_mesh_create_nodeset.html | 38 ++++++++---- .../USER/atc/man_mesh_delete_elements.html | 38 ++++++++---- .../atc/man_mesh_nodeset_to_elementset.html | 38 ++++++++---- doc/src/USER/atc/man_mesh_output.html | 38 ++++++++---- doc/src/USER/atc/man_mesh_quadrature.html | 38 ++++++++---- doc/src/USER/atc/man_mesh_read.html | 38 ++++++++---- doc/src/USER/atc/man_mesh_write.html | 38 ++++++++---- .../atc/man_momentum_time_integration.html | 38 ++++++++---- doc/src/USER/atc/man_output.html | 38 ++++++++---- doc/src/USER/atc/man_output_elementset.html | 38 ++++++++---- doc/src/USER/atc/man_output_nodeset.html | 38 ++++++++---- doc/src/USER/atc/man_pair_interactions.html | 38 ++++++++---- doc/src/USER/atc/man_poisson_solver.html | 38 ++++++++---- doc/src/USER/atc/man_read_restart.html | 38 ++++++++---- doc/src/USER/atc/man_remove_molecule.html | 38 ++++++++---- doc/src/USER/atc/man_remove_source.html | 38 ++++++++---- doc/src/USER/atc/man_remove_species.html | 38 ++++++++---- .../man_reset_atomic_reference_positions.html | 38 ++++++++---- doc/src/USER/atc/man_reset_time.html | 62 ++++++++++++------- doc/src/USER/atc/man_sample_frequency.html | 38 ++++++++---- doc/src/USER/atc/man_set.html | 38 ++++++++---- doc/src/USER/atc/man_source.html | 38 ++++++++---- doc/src/USER/atc/man_source_integration.html | 38 ++++++++---- .../USER/atc/man_temperature_definition.html | 34 +++++++--- .../atc/man_thermal_time_integration.html | 38 ++++++++---- doc/src/USER/atc/man_time_filter.html | 38 ++++++++---- doc/src/USER/atc/man_track_displacement.html | 34 +++++++--- doc/src/USER/atc/man_unfix_flux.html | 38 ++++++++---- doc/src/USER/atc/man_unfix_nodes.html | 38 ++++++++---- doc/src/USER/atc/man_write_atom_weights.html | 38 ++++++++---- doc/src/USER/atc/man_write_restart.html | 38 ++++++++---- 78 files changed, 2024 insertions(+), 933 deletions(-) diff --git a/doc/src/USER/atc/man_add_molecule.html b/doc/src/USER/atc/man_add_molecule.html index 9eeebfac7d..a535b871a9 100644 --- a/doc/src/USER/atc/man_add_molecule.html +++ b/doc/src/USER/atc/man_add_molecule.html @@ -7,12 +7,26 @@ + +
+ USER-AtC Manual +
+ + +
+
-

fix_modify AtC add_molecule

-syntax

+

fix_modify AtC add_molecule

+syntax

fix_modify_AtC add_molecule <small|large> <TAG> <GROUP_NAME>

    @@ -23,21 +37,21 @@ syntax
  • <GROUP_NAME> = name of group that tracking will be applied to
-

-examples

+

+examples

group WATERGROUP type 1 2
fix_modify AtC add_molecule small water WATERGROUP

-

-description

+

+description

Associates a tag with all molecules corresponding to a specified group.

-

-restrictions

-

-related

-

-default

+

+restrictions

+

+related

+

+default

No defaults for this command.

Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_add_species.html b/doc/src/USER/atc/man_add_species.html index 06b8c0b91c..5166ccfa2d 100644 --- a/doc/src/USER/atc/man_add_species.html +++ b/doc/src/USER/atc/man_add_species.html @@ -7,12 +7,26 @@ + +
+ USER-AtC Manual +
+ + +
+
-

fix_modify AtC add_species

-syntax

+

fix_modify AtC add_species

+syntax

fix_modify_AtC add_species <TAG> <group|type> <ID>

    @@ -23,21 +37,21 @@ syntax
  • <ID> = name of group or type number
-

-examples

+

+examples

fix_modify AtC add_species gold type 1
group GOLDGROUP type 1
fix_modify AtC add_species gold group GOLDGROUP

-

-description

+

+description

Associates a tag with all atoms of a specified type or within a specified group.

-

-restrictions

-

-related

-

-default

+

+restrictions

+

+related

+

+default

No defaults for this command.

Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_atom_element_map.html b/doc/src/USER/atc/man_atom_element_map.html index 351447e07e..47ea0f20c9 100644 --- a/doc/src/USER/atc/man_atom_element_map.html +++ b/doc/src/USER/atc/man_atom_element_map.html @@ -7,30 +7,44 @@ + +
+ USER-AtC Manual +
+ + +
+
-

fix_modify AtC atom_element_map

-syntax

+

fix_modify AtC atom_element_map

+syntax

fix_modify AtC atom_element_map <eulerian|lagrangian> <frequency>

  • frequency (int) : frequency of updating atom-to-continuum maps based on the current configuration - only for eulerian
-

-examples

+

+examples

fix_modify atc atom_element_map eulerian 100

-

-description

+

+description

Changes frame of reference from eulerian to lagrangian and sets the frequency for which the map from atoms to elements is reformed and all the attendant data is recalculated.

-

-restrictions

+

+restrictions

Cannot change map type after initialization.

-

-related

-

-default

+

+related

+

+default

lagrangian

Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_atom_weight.html b/doc/src/USER/atc/man_atom_weight.html index def587b98b..9161b54f32 100644 --- a/doc/src/USER/atc/man_atom_weight.html +++ b/doc/src/USER/atc/man_atom_weight.html @@ -7,12 +7,26 @@ + +
+ USER-AtC Manual +
+ + +
+
-

fix_modify AtC atom_weight

-syntax

+

fix_modify AtC atom_weight

+syntax

fix_modify AtC atom_weight <method> <arguments>

  • <method> =
    @@ -24,22 +38,22 @@ syntax read_in: list of values for atoms are read-in from specified file
-

-examples

+

+examples

fix_modify atc atom_weight constant myatoms 11.8
fix_modify atc atom_weight lattice
fix_modify atc atom_weight read-in atm_wt_file.txt

-

-description

+

+description

Command for assigning the value of atomic weights used for atomic integration in atom-continuum coupled simulations.

-

-restrictions

+

+restrictions

Use of lattice option requires a lattice type and parameter is already specified.

-

-related

-

-default

+

+related

+

+default

lattice

Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_atomic_charge.html b/doc/src/USER/atc/man_atomic_charge.html index e0988cb98e..3507a5598b 100644 --- a/doc/src/USER/atc/man_atomic_charge.html +++ b/doc/src/USER/atc/man_atomic_charge.html @@ -7,29 +7,43 @@ + +
+ USER-AtC Manual +
+ + +
+
-

fix_modify AtC atomic_charge

-syntax

+

fix_modify AtC atomic_charge

+syntax

fix_modify AtC <include | omit> atomic_charge

  • <include | omit> = switch to activiate/deactiviate inclusion of intrinsic atomic charge in ATC
-

-examples

+

+examples

fix_modify atc compute include atomic_charge

-

-description

+

+description

Determines whether AtC tracks the total charge as a finite element field

-

-restrictions

+

+restrictions

Required for: electrostatics

-

-related

-

-default

+

+related

+

+default

if the atom charge is defined, default is on, otherwise default is off

Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_boundary.html b/doc/src/USER/atc/man_boundary.html index ad7fe96cf4..6694311981 100644 --- a/doc/src/USER/atc/man_boundary.html +++ b/doc/src/USER/atc/man_boundary.html @@ -7,26 +7,40 @@ + +
+ USER-AtC Manual +
+ + +
+
-

fix_modify AtC boundary

-syntax

+

fix_modify AtC boundary

+syntax

fix_modify AtC boundary type <atom-type-id>

  • <atom-type-id> = type id for atoms that represent a ficticious boundary internal to the FE mesh
-

-examples

+

+examples

fix_modify AtC boundary type ghost_atoms

-

-description

+

+description

Command to define the atoms that represent the ficticious boundary internal to the FE mesh. For fully overlapped MD/FE domains with periodic boundary conditions no boundary atoms should be defined.

-

-restrictions

-

-default

+

+restrictions

+

+default

none

Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_boundary_dynamics.html b/doc/src/USER/atc/man_boundary_dynamics.html index a68d1a252f..3a7cb141a7 100644 --- a/doc/src/USER/atc/man_boundary_dynamics.html +++ b/doc/src/USER/atc/man_boundary_dynamics.html @@ -7,24 +7,38 @@ + +
+ USER-AtC Manual +
+ + +
+
-

fix_modify AtC boundary_dynamics

-syntax

+

fix_modify AtC boundary_dynamics

+syntax

fix_modify AtC boundary_dynamics < on | damped_harmonic | prescribed | coupled | none > [args]

-

-description

+

+description

Sets different schemes for controlling boundary atoms. On will integrate the boundary atoms using the velocity-verlet algorithm. Damped harmonic uses a mass/spring/dashpot for the boundary atoms with added arguments of the damping and spring constants followed by the ratio of the boundary type mass to the desired mass. Prescribed forces the boundary atoms to follow the finite element displacement. Coupled does the same.

-

-restrictions

+

+restrictions

Boundary atoms must be specified. When using swaps between internal and boundary atoms, the initial configuration must have already correctly partitioned the two.

-

-related

-

-default

+

+related

+

+default

prescribed on

Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_boundary_faceset.html b/doc/src/USER/atc/man_boundary_faceset.html index 0e13df41e3..2e2fce7bdb 100644 --- a/doc/src/USER/atc/man_boundary_faceset.html +++ b/doc/src/USER/atc/man_boundary_faceset.html @@ -7,26 +7,40 @@ + +
+ USER-AtC Manual +
+ + +
+
-

fix_modify AtC boundary_faceset

-syntax

+

fix_modify AtC boundary_faceset

+syntax

fix_modify AtC boundary_faceset <is | add> [args]

-

-examples

+

+examples

fix_modify AtC boundary_faceset is obndy

-

-description

+

+description

This command species the faceset name when using a faceset to compute the MD/FE boundary fluxes. The faceset must already exist.

-

-restrictions

+

+restrictions

This is only valid when fe_md_boundary is set to faceset.

-

-related

-

-default

+

+related

+

+default

Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_boundary_integral.html b/doc/src/USER/atc/man_boundary_integral.html index 6ba17562ee..e1933a9465 100644 --- a/doc/src/USER/atc/man_boundary_integral.html +++ b/doc/src/USER/atc/man_boundary_integral.html @@ -7,31 +7,45 @@ + +
+ USER-AtC Manual +
+ + +
+
-

fix_modify AtC output boundary_integral

-syntax

+

fix_modify AtC output boundary_integral

+syntax

fix_modify AtC output boundary_integral [field] faceset [name]

  • field (string) : name of hardy field
  • name (string) : name of faceset
-

-examples

+

+examples

fix_modify AtC output boundary_integral stress faceset loop1

-

-description

+

+description

Calculates a surface integral of the given field dotted with the outward normal of the faces and puts output in the "GLOBALS" file

-

-restrictions

+

+restrictions

Must be used with the hardy/field type of AtC fix ( see fix atc command )

-

-related

-

-default

+

+related

+

+default

none

Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_consistent_fe_initialization.html b/doc/src/USER/atc/man_consistent_fe_initialization.html index 16abc2593f..a74acda5e9 100644 --- a/doc/src/USER/atc/man_consistent_fe_initialization.html +++ b/doc/src/USER/atc/man_consistent_fe_initialization.html @@ -7,29 +7,43 @@ + +
+ USER-AtC Manual +
+ + +
+
-

fix_modify AtC consistent_fe_initialization

-syntax

+

fix_modify AtC consistent_fe_initialization

+syntax

fix_modify AtC consistent_fe_initialization <on | off>

  • <on|off> = switch to activiate/deactiviate the initial setting of FE intrinsic field to match the projected MD field
-

-examples

+

+examples

fix_modify atc consistent_fe_initialization on

-

-description

+

+description

Determines whether AtC initializes FE intrinsic fields (e.g., temperature) to match the projected MD values. This is particularly useful for fully overlapping simulations.

-

-restrictions

+

+restrictions

Can be used with: thermal, two_temperature. Cannot be used with time filtering on. Does not include boundary nodes.

-

-related

-

-default

+

+related

+

+default

Default is off

Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_contour_integral.html b/doc/src/USER/atc/man_contour_integral.html index da43a1d863..304b4bec66 100644 --- a/doc/src/USER/atc/man_contour_integral.html +++ b/doc/src/USER/atc/man_contour_integral.html @@ -7,32 +7,46 @@ + +
+ USER-AtC Manual +
+ + +
+
-

fix_modify AtC output contour_integral

-syntax

+

fix_modify AtC output contour_integral

+syntax

fix_modify AtC output contour_integral [field] faceset [name] <axis [x | y | z ]>

  • field (string) : name of hardy field
  • name (string) : name of faceset
  • axis (string) : x or y or z
-

-examples

+

+examples

fix_modify AtC output contour_integral stress faceset loop1

-

-description

+

+description

Calculates a surface integral of the given field dotted with the outward normal of the faces and puts output in the "GLOBALS" file

-

-restrictions

+

+restrictions

Must be used with the hardy/field type of AtC fix ( see fix atc command )

-

-related

-

-default

+

+related

+

+default

none

Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_control.html b/doc/src/USER/atc/man_control.html index b63c07b327..2c42fa2d6a 100644 --- a/doc/src/USER/atc/man_control.html +++ b/doc/src/USER/atc/man_control.html @@ -7,12 +7,26 @@ + +
+ USER-AtC Manual +
+ + +
+
-

fix_modify AtC control

-syntax

+

fix_modify AtC control

+syntax

fix_modify AtC control <physics_type> <solution_parameter>


@@ -34,22 +48,22 @@ syntax
  • tolerance (float) = relative tolerance to which matrix equations will be solved
    • -

    -examples

    +

    +examples

    fix_modify AtC control thermal max_iterations 10
    fix_modify AtC control momentum tolerance 1.e-5

    -

    -description

    +

    +description

    Sets the numerical parameters for the matrix solvers used in the specified control algorithm. Many solution approaches require iterative solvers, and these methods enable users to provide the maximum number of iterations and the relative tolerance.

    -

    -restrictions

    +

    +restrictions

    only for be used with specific controllers : thermal, momentum
    They are ignored if a lumped solution is requested

    -

    -related

    -

    -default

    +

    +related

    +

    +default

    max_iterations is the number of rows in the matrix
    tolerance is 1.e-10

    diff --git a/doc/src/USER/atc/man_control_momentum.html b/doc/src/USER/atc/man_control_momentum.html index 03e1264164..fd9aadf1d7 100644 --- a/doc/src/USER/atc/man_control_momentum.html +++ b/doc/src/USER/atc/man_control_momentum.html @@ -7,12 +7,26 @@ + +
    + USER-AtC Manual +
    + + +
    +
    -

    fix_modify AtC control momentum

    -syntax

    +

    fix_modify AtC control momentum

    +syntax

    fix_modify AtC control momentum none

    fix_modify AtC control momentum rescale <frequency>
    @@ -32,21 +46,21 @@ syntax

  • face_set_id (string) = id of boundary face set, if not specified (or not possible when the atomic domain does not line up with mesh boundaries) defaults to an atomic-quadrature approximate evaulation
    • -

    -examples

    +

    +examples

    fix_modify AtC control momentum glc_velocity
    fix_modify AtC control momentum flux faceset bndy_faces

    -

    -description

    -

    -restrictions

    +

    +description

    +

    +restrictions

    only to be used with specific transfers : elastic
    rescale not valid with time filtering activated

    -

    -related

    -

    -default

    +

    +related

    +

    +default

    none

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_control_thermal.html b/doc/src/USER/atc/man_control_thermal.html index 0f70c595cc..b6af089baf 100644 --- a/doc/src/USER/atc/man_control_thermal.html +++ b/doc/src/USER/atc/man_control_thermal.html @@ -7,12 +7,26 @@ + +
    + USER-AtC Manual +
    + + +
    +
    -

    fix_modify AtC control thermal

    -syntax

    +

    fix_modify AtC control thermal

    +syntax

    fix_modify AtC control thermal <control_type> <optional_args>

    • control_type (string) = none | rescale | hoover | flux
      @@ -34,25 +48,25 @@ syntax
    • face_set_id (string), optional = id of boundary face set, if not specified (or not possible when the atomic domain does not line up with mesh boundaries) defaults to an atomic-quadrature approximate evaulation, does not work with interpolate
    -

    -examples

    +

    +examples

    fix_modify AtC control thermal none
    fix_modify AtC control thermal rescale 10
    fix_modify AtC control thermal hoover
    fix_modify AtC control thermal flux
    fix_modify AtC control thermal flux faceset bndy_faces

    -

    -description

    +

    +description

    Sets the energy exchange mechansim from the finite elements to the atoms, managed through a control algorithm. Rescale computes a scale factor for each atom to match the finite element temperature. Hoover is a Gaussian least-constraint isokinetic thermostat enforces that the nodal restricted atomic temperature matches the finite element temperature. Flux is a similar mode, but rather adds energy to the atoms based on conservation of energy. Hoover and flux allows the prescription of sources or fixed temperatures on the atoms.

    -

    -restrictions

    +

    +restrictions

    only for be used with specific transfers : thermal (rescale, hoover, flux), two_temperature (flux)
    rescale not valid with time filtering activated

    -

    -related

    -

    -default

    +

    +related

    +

    +default

    none
    rescale frequency is 1
    flux boundary_integration_type is interpolate

    diff --git a/doc/src/USER/atc/man_control_thermal_correction_max_iterations.html b/doc/src/USER/atc/man_control_thermal_correction_max_iterations.html index 45f4d9246e..2a939d1693 100644 --- a/doc/src/USER/atc/man_control_thermal_correction_max_iterations.html +++ b/doc/src/USER/atc/man_control_thermal_correction_max_iterations.html @@ -7,31 +7,45 @@ + +
    + USER-AtC Manual +
    + + +
    +
    -

    fix_modify AtC control thermal correction_max_iterations

    -syntax

    +

    fix_modify AtC control thermal correction_max_iterations

    +syntax

    fix_modify AtC control thermal correction_max_iterations <max_iterations>

    • max_iterations (int) = maximum number of iterations that will be used by iterative matrix solvers
    -

    -examples

    +

    +examples

    fix_modify AtC control thermal correction_max_iterations 10

    -

    -description

    +

    +description

    Sets the maximum number of iterations to compute the 2nd order in time correction term for lambda with the fractional step method. The method uses the same tolerance as the controller's matrix solver.

    -

    -restrictions

    +

    +restrictions

    only for use with thermal physics using the fractional step method.

    -

    -related

    -

    -default

    +

    +related

    +

    +default

    correction_max_iterations is 20

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_decomposition.html b/doc/src/USER/atc/man_decomposition.html index b57a276e31..fd8986b19d 100644 --- a/doc/src/USER/atc/man_decomposition.html +++ b/doc/src/USER/atc/man_decomposition.html @@ -7,12 +7,26 @@ + +
    + USER-AtC Manual +
    + + +
    +
    -

    fix_modify AtC decomposition

    -syntax

    +

    fix_modify AtC decomposition

    +syntax

    fix_modify AtC decomposition <type>

    • <type> =
      @@ -20,20 +34,20 @@ syntax distributed_memory: only owned nodal information on processor
    -

    -examples

    +

    +examples

    fix_modify atc decomposition distributed_memory

    -

    -description

    +

    +description

    Command for assigning the distribution of work and memory for parallel runs.

    -

    -restrictions

    +

    +restrictions

    replicated_memory is appropriate for simulations were the number of nodes << number of atoms

    -

    -related

    -

    -default

    +

    +related

    +

    +default

    replicated_memory

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_electron_integration.html b/doc/src/USER/atc/man_electron_integration.html index bb9a4f72bd..ab00b5d45f 100644 --- a/doc/src/USER/atc/man_electron_integration.html +++ b/doc/src/USER/atc/man_electron_integration.html @@ -7,12 +7,26 @@ + +
    + USER-AtC Manual +
    + + +
    +
    -

    fix_modify AtC extrinsic electron_integration

    -syntax

    +

    fix_modify AtC extrinsic electron_integration

    +syntax

    fix_modify AtC extrinsic electron_integration <integration_type> <num_subcyle_steps(optional)>

      @@ -20,20 +34,20 @@ syntax
    • num_subcycle_steps (int), optional = number of subcycle steps for the electron time integration
    -

    -examples

    +

    +examples

    fix_modify AtC extrinsic electron_integration implicit
    fix_modify AtC extrinsic electron_integration explicit 100

    -

    -description

    +

    +description

    Switches between integration scheme for the electron temperature. The number of subcyling steps used to integrate the electron temperature 1 LAMMPS timestep can be manually adjusted to capture fast electron dynamics.

    -

    -restrictions

    +

    +restrictions

    For use only with two_temperature type of AtC fix ( see fix atc command )

    -

    -default

    +

    +default

    implicit
    subcycle_steps = 1

    diff --git a/doc/src/USER/atc/man_equilibrium_start.html b/doc/src/USER/atc/man_equilibrium_start.html index 08106f1174..ba19dbf53a 100644 --- a/doc/src/USER/atc/man_equilibrium_start.html +++ b/doc/src/USER/atc/man_equilibrium_start.html @@ -7,28 +7,42 @@ + +
    + USER-AtC Manual +
    + + +
    +
    -

    fix_modify AtC equilibrium_start

    -syntax

    +

    fix_modify AtC equilibrium_start

    +syntax

    fix_modify AtC equilibrium_start <on|off>

    -

    -examples

    +

    +examples

    fix_modify atc equilibrium_start on

    -

    -description

    +

    +description

    Starts filtered calculations assuming they start in equilibrium, i.e. perfect finite element force balance.

    -

    -restrictions

    +

    +restrictions

    only needed before filtering is begun

    -

    -related

    +

    +related

    see fix_modify AtC filter

    -

    -default

    +

    +default

    on

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_extrinsic_exchange.html b/doc/src/USER/atc/man_extrinsic_exchange.html index dca429e3b8..5b3b4315e1 100644 --- a/doc/src/USER/atc/man_extrinsic_exchange.html +++ b/doc/src/USER/atc/man_extrinsic_exchange.html @@ -7,28 +7,42 @@ + +
    + USER-AtC Manual +
    + + +
    +
    -

    fix_modify AtC extrinsic exchange

    -syntax

    +

    fix_modify AtC extrinsic exchange

    +syntax

    fix_modify AtC extrinsic exchange <on|off>

    -

    -examples

    +

    +examples

    fix_modify AtC extrinsic exchange on

    -

    -description

    +

    +description

    Switches energy exchange between the MD system and electron system on and off

    -

    -restrictions

    +

    +restrictions

    Only valid for use with two_temperature type of AtC fix.

    -

    -related

    +

    +related

    see fix atc command

    -

    -default

    +

    +default

    on

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_fe_md_boundary.html b/doc/src/USER/atc/man_fe_md_boundary.html index d83821b867..aa1b6f6bb3 100644 --- a/doc/src/USER/atc/man_fe_md_boundary.html +++ b/doc/src/USER/atc/man_fe_md_boundary.html @@ -7,28 +7,42 @@ + +
    + USER-AtC Manual +
    + + +
    +
    -

    fix_modify AtC fe_md_boundary

    -syntax

    +

    fix_modify AtC fe_md_boundary

    +syntax

    fix_modify AtC fe_md_boundary <faceset | interpolate | no_boundary> [args]

    -

    -examples

    +

    +examples

    fix_modify atc fe_md_boundary interpolate

    -

    -description

    +

    +description

    Specifies different methods for computing fluxes between between the MD and FE integration regions. Faceset defines a faceset separating the MD and FE regions and uses finite element face quadrature to compute the flux. Interpolate uses a reconstruction scheme to approximate the flux, which is more robust but less accurate if the MD/FE boundary does correspond to a faceset. No boundary results in no fluxes between the systems being computed.

    -

    -restrictions

    +

    +restrictions

    If faceset is used, all the AtC non-boundary atoms must lie within and completely fill the domain enclosed by the faceset.

    -

    -related

    +

    +related

    see for how to specify the faceset name.

    -

    -default

    +

    +default

    Interpolate.

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_fem_mesh.html b/doc/src/USER/atc/man_fem_mesh.html index 2abd84d6ce..3b6f0ddc34 100644 --- a/doc/src/USER/atc/man_fem_mesh.html +++ b/doc/src/USER/atc/man_fem_mesh.html @@ -3,21 +3,34 @@ ATC: fix_modify AtC fem create mesh - -

    fix_modify AtC fem create mesh

    -syntax

    + +
    + USER-AtC Manual +
    + + +
    + +

    fix_modify AtC fem create mesh

    +syntax

    fix_modify AtC fem create mesh <nx> <ny> <nz> <region-id> <f|p> <f|p> <f|p>
    • nx ny nz = number of elements in x, y, z
    • region-id = id of region that is to be meshed
    • f p p = perioidicity flags for x, y, z
    -

    -examples

    - fix_modify AtC fem create mesh 10 1 1 feRegion p p p

    -description

    -Creates a uniform mesh in a rectangular region

    -restrictions

    -creates only uniform rectangular grids in a rectangular region

    -related

    -

    -default

    +

    +examples

    + fix_modify AtC fem create mesh 10 1 1 feRegion p p p

    +description

    +Creates a uniform mesh in a rectangular region

    +restrictions

    +creates only uniform rectangular grids in a rectangular region

    +related

    +

    +default

    none
    Generated on Mon Aug 17 09:35:16 2009 for ATC by  doxygen 1.3.9.1
    diff --git a/doc/src/USER/atc/man_filter_scale.html b/doc/src/USER/atc/man_filter_scale.html index bca799804f..68eb5ef370 100644 --- a/doc/src/USER/atc/man_filter_scale.html +++ b/doc/src/USER/atc/man_filter_scale.html @@ -7,33 +7,47 @@ + +
    + USER-AtC Manual +
    + + +
    +
    -

    fix_modify AtC filter scale

    -syntax

    +

    fix_modify AtC filter scale

    +syntax

    fix_modify AtC filter scale <scale>

    • scale (real) = characteristic time scale of the filter
    -

    -examples

    +

    +examples

    fix_modify AtC filter scale 10.0

    -

    -description

    +

    +description

    Filters the MD dynamics to construct a more appropriate continuous field. Equilibrating first filters the time derivatives without changing the dynamics to provide a better initial condition to the filtered dynamics

    -

    -restrictions

    +

    +restrictions

    only for be used with specific transfers: thermal, two_temperature

    -

    -related

    +

    +related

    fix_modify AtC filter fix_modify AtC filter type

    -

    -default

    +

    +default

    0.

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_filter_type.html b/doc/src/USER/atc/man_filter_type.html index 8b7d7ad58e..919dff505f 100644 --- a/doc/src/USER/atc/man_filter_type.html +++ b/doc/src/USER/atc/man_filter_type.html @@ -7,29 +7,43 @@ + +
    + USER-AtC Manual +
    + + +
    +
    -

    fix_modify AtC filter type

    -syntax

    +

    fix_modify AtC filter type

    +syntax

    fix_modify AtC filter type <exponential | step | no_filter>

    -

    -examples

    +

    +examples

    fix_modify AtC filter type exponential

    -

    -description

    +

    +description

    Specifies the type of time filter used.

    -

    -restrictions

    +

    +restrictions

    only for be used with specific transfers: thermal, two_temperature

    -

    -related

    +

    +related

    fix_modify AtC filter fix_modify AtC filter scale

    -

    -default

    +

    +default

    No default.

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_fix_atc.html b/doc/src/USER/atc/man_fix_atc.html index 0e14498ffe..9e82ded3de 100644 --- a/doc/src/USER/atc/man_fix_atc.html +++ b/doc/src/USER/atc/man_fix_atc.html @@ -7,12 +7,26 @@ + +
    + USER-AtC Manual +
    + + +
    +
    -

    fix atc command

    -syntax

    +

    fix atc command

    +syntax

    fix <fixID> <group> atc <type> <parameter_file>

    • fixID = name of fix
      • @@ -26,15 +40,15 @@ syntax
    • parameter_file = name of the file with material parameters.
      note: Neither hardy nor field requires a parameter file
    -

    -examples

    +

    +examples

    fix AtC internal atc thermal Ar_thermal.dat
    fix AtC internal atc two_temperature Ar_ttm.mat
    fix AtC internal atc hardy
    fix AtC internal atc field

    -

    -description

    +

    +description

    This fix is the beginning to creating a coupled FE/MD simulation and/or an on-the-fly estimation of continuum fields. The coupled versions of this fix do Verlet integration and the /post-processing does not. After instantiating this fix, several other fix_modify commands will be needed to set up the problem, e.g. define the finite element mesh and prescribe initial and boundary conditions.

    The following coupling example is typical, but non-exhaustive:

    @@ -122,16 +136,16 @@ description

    Please refer to the standard finite element (FE) texts, e.g. T.J.R Hughes The finite element method , Dover 2003, for the basics of FE simulation.

    -

    -restrictions

    +

    +restrictions

    Thermal and two_temperature (coupling) types use a Verlet time-integration algorithm. The hardy type does not contain its own time-integrator and must be used with a separate fix that does contain one, e.g. nve, nvt, etc.

    Currently,

    • the coupling is restricted to thermal physics
    • the FE computations are done in serial on each processor.
    -

    -related

    +

    +related

    fix_modify commands for setup:

    Note: a set of example input files with the attendant material files are included with this package

    -

    -default

    +

    +default

    none

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_fix_flux.html b/doc/src/USER/atc/man_fix_flux.html index 46400e9103..a5b98d8c64 100644 --- a/doc/src/USER/atc/man_fix_flux.html +++ b/doc/src/USER/atc/man_fix_flux.html @@ -7,32 +7,46 @@ + +
    + USER-AtC Manual +
    + + +
    +
    -

    fix_modify AtC fix_flux

    -syntax

    +

    fix_modify AtC fix_flux

    +syntax

    fix_modify AtC fix_flux <field> <face_set> <value | function>

    • <field> = field name valid for type of physics, temperature | electron_temperature
    • <face_set> = name of set of element faces
    -

    -examples

    +

    +examples

    fix_modify atc fix_flux temperature faceSet 10.0

    -

    -description

    +

    +description

    Command for fixing normal fluxes e.g. heat_flux. This command only prescribes the normal component of the physical flux, e.g. heat (energy) flux. The units are in AtC units, i.e. derived from the LAMMPS length, time, and mass scales.

    -

    -restrictions

    +

    +restrictions

    Only normal fluxes (Neumann data) can be prescribed.

    -

    -related

    +

    +related

    see fix_modify AtC unfix_flux

    -

    -default

    +

    +default

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_fix_nodes.html b/doc/src/USER/atc/man_fix_nodes.html index 4745e241c6..b8d20002b5 100644 --- a/doc/src/USER/atc/man_fix_nodes.html +++ b/doc/src/USER/atc/man_fix_nodes.html @@ -7,34 +7,48 @@ + +
    + USER-AtC Manual +
    + + +
    +
    -

    fix_modify AtC fix

    -syntax

    +

    fix_modify AtC fix

    +syntax

    fix_modify AtC fix <field> <nodeset> <constant | function>

    • <field> = field name valid for type of physics
    • <nodeset> = name of set of nodes to apply boundary condition
    • <constant | function> = value or name of function followed by its parameters
    -

    -examples

    +

    +examples

    fix_modify AtC fix temperature groupNAME 10.
    fix_modify AtC fix temperature groupNAME 0 0 0 10.0 0 0 1.0

    -

    -description

    +

    +description

    Creates a constraint on the values of the specified field at specified nodes.

    -

    -restrictions

    +

    +restrictions

    keyword 'all' reserved in nodeset name

    -

    -related

    +

    +related

    see fix_modify AtC unfix

    -

    -default

    +

    +default

    none

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_hardy_computes.html b/doc/src/USER/atc/man_hardy_computes.html index e6fb1430a6..9c4ea9340d 100644 --- a/doc/src/USER/atc/man_hardy_computes.html +++ b/doc/src/USER/atc/man_hardy_computes.html @@ -7,12 +7,26 @@ + +
    + USER-AtC Manual +
    + + +
    +
    -

    fix_modify AtC computes

    -syntax

    +

    fix_modify AtC computes

    +syntax

    fix_modify AtC computes <add | delete> [per-atom compute id] <volume | number>

      @@ -23,8 +37,8 @@ syntax
    • volume | number (keyword) = field created is a per-unit-volume quantity or a per-atom quantity as weighted by kernel functions
    -

    -examples

    +

    +examples

    compute virial all stress/atom
    fix_modify AtC computes add virial volume
    fix_modify AtC computes delete virial
    @@ -32,20 +46,20 @@ examples compute centrosymmetry all centro/atom
    fix_modify AtC computes add centrosymmetry number

    -

    -description

    +

    +description

    Calculates continuum fields corresponding to specified per-atom computes created by LAMMPS

    -

    -restrictions

    +

    +restrictions

    Must be used with the hardy/field type of AtC fix ( see fix atc command )
    Per-atom compute must be specified before corresponding continuum field can be requested

    -

    -related

    +

    +related

    See manual page for compute

    -

    -default

    +

    +default

    No defaults exist for this command

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_hardy_fields.html b/doc/src/USER/atc/man_hardy_fields.html index c393bcba2a..79cbbb5d56 100644 --- a/doc/src/USER/atc/man_hardy_fields.html +++ b/doc/src/USER/atc/man_hardy_fields.html @@ -7,12 +7,26 @@ + +
    + USER-AtC Manual +
    + + +
    +
    -

    fix_modify AtC fields

    -syntax

    +

    fix_modify AtC fields

    +syntax

    fix_modify AtC fields <all | none>
    fix_modify AtC fields <add | delete> <list_of_fields>

    @@ -44,24 +58,24 @@ syntax type_concentration: volume fraction of a specific atom type
    -

    -examples

    +

    +examples

    fix_modify AtC fields add velocity temperature

    -

    -description

    +

    +description

    Allows modification of the fields calculated and output by the transfer class. The commands are cumulative, e.g.
    fix_modify AtC fields none
    followed by
    fix_modify AtC fields add velocity temperature
    will only output the velocity and temperature fields.

    -

    -restrictions

    +

    +restrictions

    Must be used with the hardy/field type of AtC fix, see fix atc command. Currently, the stress and heat flux formulas are only correct for central force potentials, e.g. Lennard-Jones and EAM but not Stillinger-Weber.

    -

    -related

    +

    +related

    See fix_modify AtC gradients , fix_modify AtC rates and fix_modify AtC computes

    -

    -default

    +

    +default

    By default, no fields are output

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_hardy_gradients.html b/doc/src/USER/atc/man_hardy_gradients.html index 12a80c2166..30016b591a 100644 --- a/doc/src/USER/atc/man_hardy_gradients.html +++ b/doc/src/USER/atc/man_hardy_gradients.html @@ -7,12 +7,26 @@ + +
    + USER-AtC Manual +
    + + +
    +
    -

    fix_modify AtC gradients

    -syntax

    +

    fix_modify AtC gradients

    +syntax

    fix_modify AtC gradients <add | delete> <list_of_fields>

      @@ -21,21 +35,21 @@ syntax
    • fields (keyword) =
      gradients can be calculated for all fields listed in fix_modify AtC fields
    -

    -examples

    +

    +examples

    fix_modify AtC gradients add temperature velocity stress
    fix_modify AtC gradients delete velocity

    -

    -description

    +

    +description

    Requests calculation and ouput of gradients of the fields from the transfer class. These gradients will be with regard to spatial or material coordinate for eulerian or lagrangian analysis, respectively, as specified by atom_element_map (see fix_modify AtC atom_element_map )

    -

    -restrictions

    +

    +restrictions

    Must be used with the hardy/field type of AtC fix ( see fix atc command )

    -

    -related

    -

    -default

    +

    +related

    +

    +default

    No gradients are calculated by default

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_hardy_kernel.html b/doc/src/USER/atc/man_hardy_kernel.html index 6c8ddd9923..a37fdd22d9 100644 --- a/doc/src/USER/atc/man_hardy_kernel.html +++ b/doc/src/USER/atc/man_hardy_kernel.html @@ -7,12 +7,26 @@ + +
    + USER-AtC Manual +
    + + +
    +
    -

    fix_modify AtC kernel

    -syntax

    +

    fix_modify AtC kernel

    +syntax

    fix_modify AtC kernel <type> <parameters>

    • type (keyword) = step, cell, cubic_bar, cubic_cylinder, cubic_sphere, quartic_bar, quartic_cylinder, quartic_sphere
      @@ -28,22 +42,22 @@ syntax quartic_sphere = radius (double)
    -

    -examples

    +

    +examples

    fix_modify AtC kernel cell 1.0 1.0 1.0
    fix_modify AtC kernel quartic_sphere 10.0

    -

    -description

    -

    -restrictions

    +

    +description

    +

    +restrictions

    Must be used with the hardy AtC fix
    For bar kernel types, half-width oriented along x-direction
    For cylinder kernel types, cylindrical axis is assumed to be in z-direction
    ( see fix atc command )

    -

    -related

    -

    -default

    +

    +related

    +

    +default

    No default

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_hardy_on_the_fly.html b/doc/src/USER/atc/man_hardy_on_the_fly.html index bc2d71a17b..043926d555 100644 --- a/doc/src/USER/atc/man_hardy_on_the_fly.html +++ b/doc/src/USER/atc/man_hardy_on_the_fly.html @@ -7,12 +7,26 @@ + +
    + USER-AtC Manual +
    + + +
    +
    -

    fix_modify AtC on_the_fly

    -syntax

    +

    fix_modify AtC on_the_fly

    +syntax

    fix_modify AtC on_the_fly <bond | kernel> <optional on | off>
    - bond | kernel (keyword) = specifies on-the-fly calculation of bond or kernel matrix elements

    @@ -20,24 +34,24 @@ syntax
  • on | off (keyword) = activate or discontinue on-the-fly mode
    • -

    -examples

    +

    +examples

    fix_modify AtC on_the_fly bond on
    fix_modify AtC on_the_fly kernel
    fix_modify AtC on_the_fly kernel off

    -

    -description

    +

    +description

    Overrides normal mode of pre-calculating and storing bond pair-to-node a nd kernel atom-to-node matrices. If activated, will calculate elements of t hese matrices during repeated calls of field computations (i.e. "on-the-fly") and not store them for future use.
    on flag is optional - if omitted, on_the_fly will be activated for the s pecified matrix. Can be deactivated using off flag.

    -

    -restrictions

    +

    +restrictions

    Must be used with the hardy/field type of AtC fix ( see fix atc command )

    -

    -related

    -

    -default

    +

    +related

    +

    +default

    By default, on-the-fly calculation is not active (i.e. off). However, code does a memory allocation check to determine if it can store all needed bond and kernel matrix ele ments. If this allocation fails, on-the-fly is activated.

    diff --git a/doc/src/USER/atc/man_hardy_rates.html b/doc/src/USER/atc/man_hardy_rates.html index 4edec12d68..775df82f94 100644 --- a/doc/src/USER/atc/man_hardy_rates.html +++ b/doc/src/USER/atc/man_hardy_rates.html @@ -7,12 +7,26 @@ + +
    + USER-AtC Manual +
    + + +
    +
    -

    fix_modify AtC rates

    -syntax

    +

    fix_modify AtC rates

    +syntax

    fix_modify AtC rates <add | delete> <list_of_fields>

      @@ -21,22 +35,22 @@ syntax
    • fields (keyword) =
      rates can be calculated for all fields listed in fix_modify AtC fields
    -

    -examples

    +

    +examples

    fix_modify AtC rates add temperature velocity stress
    fix_modify AtC rates delete stress

    -

    -description

    +

    +description

    Requests calculation and ouput of rates (time derivatives) of the fields from the transfer class. For eulerian analysis (see fix_modify AtC atom_element_map ), these rates are the partial time derivatives of the nodal fields, not the full (material) time derivatives.

    -

    -restrictions

    +

    +restrictions

    Must be used with the hardy/field type of AtC fix ( see fix atc command )

    -

    -related

    -

    -default

    +

    +related

    +

    +default

    No rates are calculated by default

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_initial.html b/doc/src/USER/atc/man_initial.html index 539d8afd59..429bd25af6 100644 --- a/doc/src/USER/atc/man_initial.html +++ b/doc/src/USER/atc/man_initial.html @@ -7,29 +7,43 @@ + +
    + USER-AtC Manual +
    + + +
    +
    -

    fix_modify AtC initial

    -syntax

    +

    fix_modify AtC initial

    +syntax

    fix_modify AtC initial <field> <nodeset> <constant | function>

    • <field> = field name valid for type of physics, temperature | electron_temperature
    • <nodeset> = name of set of nodes to apply initial condition
    • <constant | function> = value or name of function followed by its parameters
    -

    -examples

    +

    +examples

    fix_modify atc initial temperature groupNAME 10.

    -

    -description

    +

    +description

    Sets the initial values for the specified field at the specified nodes.

    -

    -restrictions

    +

    +restrictions

    keyword 'all' reserved in nodeset name

    -

    -default

    +

    +default

    none

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_internal_atom_integrate.html b/doc/src/USER/atc/man_internal_atom_integrate.html index 5a8704c46f..2f2987ec68 100644 --- a/doc/src/USER/atc/man_internal_atom_integrate.html +++ b/doc/src/USER/atc/man_internal_atom_integrate.html @@ -7,18 +7,32 @@ + +
    + USER-AtC Manual +
    + + +
    +
    -

    fix_modify AtC internal_atom_integrate

    -syntax

    +

    fix_modify AtC internal_atom_integrate

    +syntax

    fix_modify AtC internal_atom_integrate <on | off> fix_modify AtC internal_atom_integrate on

    -

    -description

    +

    +description

    Has AtC perform time integration for the atoms in the group on which it operates. This does not include boundary atoms.

    -

    -default

    +

    +default

    on for coupling methods, off for post-processors off

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_internal_element_set.html b/doc/src/USER/atc/man_internal_element_set.html index bf1cb007f6..dbd1d1e026 100644 --- a/doc/src/USER/atc/man_internal_element_set.html +++ b/doc/src/USER/atc/man_internal_element_set.html @@ -7,30 +7,44 @@ + +
    + USER-AtC Manual +
    + + +
    +
    -

    fix_modify AtC internal_element_set

    -syntax

    +

    fix_modify AtC internal_element_set

    +syntax

    fix_modify AtC internal_element_set <element-set-name>

    • <element-set-name> = name of element set defining internal region, or off
    -

    -examples

    +

    +examples

    fix_modify AtC internal_element_set myElementSet fix_modify AtC internal_element_set off

    -

    -description

    +

    +description

    Enables AtC to base the region for internal atoms to be an element set. If no ghost atoms are used, all the AtC atoms must be constrained to remain in this element set by the user, e.g., with walls. If boundary atoms are used in conjunction with Eulerian atom maps AtC will partition all atoms of a boundary or internal type to be of type internal if they are in the internal region or to be of type boundary otherwise.

    -

    -restrictions

    +

    +restrictions

    If boundary atoms are used in conjunction with Eulerian atom maps, the Eulerian reset frequency must be an integer multiple of the Lammps reneighbor frequency

    -

    -related

    +

    +related

    see atom_element_map_type and boundary

    -

    -default

    +

    +default

    off

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_internal_quadrature.html b/doc/src/USER/atc/man_internal_quadrature.html index 8ad3399e86..1a36ab4606 100644 --- a/doc/src/USER/atc/man_internal_quadrature.html +++ b/doc/src/USER/atc/man_internal_quadrature.html @@ -7,28 +7,42 @@ + +
    + USER-AtC Manual +
    + + +
    +
    -

    fix_modify AtC internal_quadrature

    -syntax

    +

    fix_modify AtC internal_quadrature

    +syntax

    fix_modify atc internal_quadrature <on | off> [region]

    -

    -examples

    +

    +examples

    fix_modify atc internal_quadrature off

    -

    -description

    +

    +description

    Command to use or not use atomic quadrature on internal elements fully filled with atoms. By turning the internal quadrature off these elements do not contribute to the governing PDE and the fields at the internal nodes follow the weighted averages of the atomic data.

    -

    -optional

    +

    +optional

    Optional region tag specifies which finite element nodes will be treated as being within the MD region. This option is only valid with internal_quadrature off.

    -

    -restrictions

    -

    -related

    -

    -default

    +

    +restrictions

    +

    +related

    +

    +default

    on

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_kernel_function.html b/doc/src/USER/atc/man_kernel_function.html index e2702cd9fc..f87735b38b 100644 --- a/doc/src/USER/atc/man_kernel_function.html +++ b/doc/src/USER/atc/man_kernel_function.html @@ -7,12 +7,26 @@ + +
    + USER-AtC Manual +
    + + +
    +
    -

    fix_modify AtC kernel

    -syntax

    +

    fix_modify AtC kernel

    +syntax

    fix_modify AtC kernel <type> <parameters>

    • type (keyword) = step, cell, cubic_bar, cubic_cylinder, cubic_sphere, quartic_bar, quartic_cylinder, quartic_sphere
      @@ -28,21 +42,21 @@ syntax quartic_sphere = radius (double)
    -

    -examples

    +

    +examples

    fix_modify AtC kernel cell 1.0 1.0 1.0 fix_modify AtC kernel quartic_sphere 10.0

    -

    -description

    -

    -restrictions

    +

    +description

    +

    +restrictions

    Must be used with the hardy AtC fix
    For bar kernel types, half-width oriented along x-direction
    For cylinder kernel types, cylindrical axis is assumed to be in z-direction
    ( see fix atc command )

    -

    -related

    -

    -default

    +

    +related

    +

    +default

    No default

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_localized_lambda.html b/doc/src/USER/atc/man_localized_lambda.html index e435504233..8b729f567b 100644 --- a/doc/src/USER/atc/man_localized_lambda.html +++ b/doc/src/USER/atc/man_localized_lambda.html @@ -7,26 +7,40 @@ + +
    + USER-AtC Manual +
    + + +
    +
    -

    fix_modify AtC control localized_lambda

    -syntax

    +

    fix_modify AtC control localized_lambda

    +syntax

    fix_modify AtC control localized_lambda <on|off>

    -

    -examples

    +

    +examples

    fix_modify atc control localized_lambda on

    -

    -description

    +

    +description

    Turns on localization algorithms for control algorithms to restrict the influence of FE coupling or boundary conditions to a region near the boundary of the MD region. Control algorithms will not affect atoms in elements not possessing faces on the boundary of the region. Flux-based control is localized via row-sum lumping while quantity control is done by solving a truncated matrix equation.

    -

    -restrictions

    -

    -related

    -

    -default

    +

    +restrictions

    +

    +related

    +

    +default

    Default is off.

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_lumped_lambda_solve.html b/doc/src/USER/atc/man_lumped_lambda_solve.html index 43eee362e2..a38edfff09 100644 --- a/doc/src/USER/atc/man_lumped_lambda_solve.html +++ b/doc/src/USER/atc/man_lumped_lambda_solve.html @@ -7,26 +7,40 @@ + +
    + USER-AtC Manual +
    + + +
    +
    -

    fix_modify AtC control lumped_lambda_solve

    -syntax

    +

    fix_modify AtC control lumped_lambda_solve

    +syntax

    fix_modify AtC control lumped_lambda_solve <on|off>

    -

    -examples

    +

    +examples

    fix_modify atc control lumped_lambda_solve on

    -

    -description

    +

    +description

    Command to use or not use lumped matrix for lambda solve

    -

    -restrictions

    -

    -related

    -

    -default

    +

    +restrictions

    +

    +related

    +

    +default

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_mask_direction.html b/doc/src/USER/atc/man_mask_direction.html index 07cf7a9418..951b5c1911 100644 --- a/doc/src/USER/atc/man_mask_direction.html +++ b/doc/src/USER/atc/man_mask_direction.html @@ -7,26 +7,40 @@ + +
    + USER-AtC Manual +
    + + +
    +
    -

    fix_modify AtC control mask_direction

    -syntax

    +

    fix_modify AtC control mask_direction

    +syntax

    fix_modify AtC control mask_direction <direction> <on|off>

    -

    -examples

    +

    +examples

    fix_modify atc control mask_direction 0 on

    -

    -description

    +

    +description

    Command to mask out certain dimensions from the atomic regulator

    -

    -restrictions

    -

    -related

    -

    -default

    +

    +restrictions

    +

    +related

    +

    +default

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_mass_matrix.html b/doc/src/USER/atc/man_mass_matrix.html index 40f489985d..4661348e55 100644 --- a/doc/src/USER/atc/man_mass_matrix.html +++ b/doc/src/USER/atc/man_mass_matrix.html @@ -7,29 +7,43 @@ + +
    + USER-AtC Manual +
    + + +
    +
    -

    fix_modify AtC mass_matrix

    -syntax

    +

    fix_modify AtC mass_matrix

    +syntax

    fix_modify AtC mass_matrix <fe | md_fe>

    • <fe | md_fe> = activiate/deactiviate using the FE mass matrix in the MD region
    -

    -examples

    +

    +examples

    fix_modify atc mass_matrix fe

    -

    -description

    +

    +description

    Determines whether AtC uses the FE mass matrix based on Gaussian quadrature or based on atomic quadrature in the MD region. This is useful for fully overlapping simulations to improve efficiency.

    -

    -restrictions

    +

    +restrictions

    Should not be used unless the FE region is contained within the MD region, otherwise the method will be unstable and inaccurate

    -

    -related

    -

    -default

    +

    +related

    +

    +default

    Default is off

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_material.html b/doc/src/USER/atc/man_material.html index 8460b04a82..956642bd9d 100644 --- a/doc/src/USER/atc/man_material.html +++ b/doc/src/USER/atc/man_material.html @@ -7,27 +7,41 @@ + +
    + USER-AtC Manual +
    + + +
    +
    -

    fix_modify AtC material

    -syntax

    +

    fix_modify AtC material

    +syntax

    fix_modify AtC material [elementset_name] [material_id]

    -

    -examples

    +

    +examples

    fix_modify AtC material gap_region 2

    -

    -description

    +

    +description

    Sets the material model in elementset_name to be of type material_id.

    -

    -restrictions

    +

    +restrictions

    The element set must already be created and the material must be specified in the material file given the the atc fix on construction

    -

    -related

    -

    -default

    +

    +related

    +

    +default

    All elements default to the first material in the material file.

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_mesh_add_to_nodeset.html b/doc/src/USER/atc/man_mesh_add_to_nodeset.html index 5318e60cd1..7b5ea6bd60 100644 --- a/doc/src/USER/atc/man_mesh_add_to_nodeset.html +++ b/doc/src/USER/atc/man_mesh_add_to_nodeset.html @@ -7,29 +7,43 @@ + +
    + USER-AtC Manual +
    + + +
    +
    -

    fix_modify AtC mesh add_to_nodeset

    -syntax

    +

    fix_modify AtC mesh add_to_nodeset

    +syntax

    fix_modify AtC mesh add_to_nodeset <id> <xmin> <xmax> <ymin> <ymax> <zmin> <zmax>

    • <id> = id of FE nodeset to be added to
    • <xmin> <xmax> <ymin> <ymax> <zmin> <zmax> = coordinates of the bounding box that contains the desired nodes to be added
    -

    -examples

    +

    +examples

    fix_modify AtC mesh add_to_nodeset lbc -11.9 -11 -12 12 -12 12

    -

    -description

    +

    +description

    Command to add nodes to an already existing FE nodeset.

    -

    -restrictions

    -

    -related

    -

    -default

    +

    +restrictions

    +

    +related

    +

    +default

    Coordinates are assumed to be in lattice units.

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_mesh_create.html b/doc/src/USER/atc/man_mesh_create.html index c128d03916..d4ea2be031 100644 --- a/doc/src/USER/atc/man_mesh_create.html +++ b/doc/src/USER/atc/man_mesh_create.html @@ -7,12 +7,26 @@ + +
    + USER-AtC Manual +
    + + +
    +
    -

    fix_modify AtC mesh create

    -syntax

    +

    fix_modify AtC mesh create

    +syntax

    fix_modify AtC mesh create <nx> <ny> <nz> <region-id> <f|p> <f|p> <f|p>

      @@ -20,21 +34,21 @@ syntax
    • region-id = id of region that is to be meshed
    • f p p = periodicity flags for x, y, z
    -

    -examples

    +

    +examples

    fix_modify AtC mesh create 10 1 1 feRegion p p p

    -

    -description

    +

    +description

    Creates a uniform mesh in a rectangular region

    -

    -restrictions

    +

    +restrictions

    Creates only uniform rectangular grids in a rectangular region

    -

    -related

    +

    +related

    fix_modify AtC mesh quadrature

    -

    -default

    +

    +default

    When created, mesh defaults to gauss2 (2-point Gaussian) quadrature. Use "mesh quadrature" command to change quadrature style.

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_mesh_create_elementset.html b/doc/src/USER/atc/man_mesh_create_elementset.html index 9d87a5be37..188d85ceff 100644 --- a/doc/src/USER/atc/man_mesh_create_elementset.html +++ b/doc/src/USER/atc/man_mesh_create_elementset.html @@ -7,30 +7,44 @@ + +
    + USER-AtC Manual +
    + + +
    +
    -

    fix_modify AtC mesh create_elementset

    -syntax

    +

    fix_modify AtC mesh create_elementset

    +syntax

    fix_modify AtC create_elementset <id> <xmin> <xmax> <ymin> <ymax> <zmin> <zmax>

    • <id> = id to assign to the collection of FE element
    • <xmin> <xmax> <ymin> <ymax> <zmin> <zmax> = coordinates of the bounding box that contains only the desired elements
    -

    -examples

    +

    +examples

    fix_modify AtC mesh create_elementset middle -4.1 4.1 -100 100 -100 1100

    -

    -description

    +

    +description

    Command to assign an id to a set of FE elements to be used subsequently in defining material and mesh-based operations.

    -

    -restrictions

    +

    +restrictions

    Only viable for rectangular grids.

    -

    -related

    -

    -default

    +

    +related

    +

    +default

    Coordinates are assumed to be in lattice units.

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_mesh_create_faceset_box.html b/doc/src/USER/atc/man_mesh_create_faceset_box.html index ddbeb7eccf..a406cace8b 100644 --- a/doc/src/USER/atc/man_mesh_create_faceset_box.html +++ b/doc/src/USER/atc/man_mesh_create_faceset_box.html @@ -7,12 +7,26 @@ + +
    + USER-AtC Manual +
    + + +
    +
    -

    fix_modify AtC mesh create_faceset box

    -syntax

    +

    fix_modify AtC mesh create_faceset box

    +syntax

    fix_modify AtC mesh create_faceset <id> box <xmin> <xmax> <ymin> <ymax> <zmin> <zmax> <in|out> [units]

    • <id> = id to assign to the collection of FE faces
      • @@ -20,19 +34,19 @@ syntax
    • <in|out> = "in" gives inner faces to the box, "out" gives the outer faces to the box
    • units = option to specify real as opposed to lattice units
    -

    -examples

    +

    +examples

    fix_modify AtC mesh create_faceset obndy box -4.0 4.0 -12 12 -12 12 out

    -

    -description

    +

    +description

    Command to assign an id to a set of FE faces.

    -

    -restrictions

    +

    +restrictions

    Only viable for rectangular grids.

    -

    -related

    -

    -default

    +

    +related

    +

    +default

    The default options are units = lattice and the use of outer faces

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_mesh_create_faceset_plane.html b/doc/src/USER/atc/man_mesh_create_faceset_plane.html index af79885ed5..4f21be0def 100644 --- a/doc/src/USER/atc/man_mesh_create_faceset_plane.html +++ b/doc/src/USER/atc/man_mesh_create_faceset_plane.html @@ -7,12 +7,26 @@ + +
    + USER-AtC Manual +
    + + +
    +
    -

    fix_modify AtC mesh create_faceset plane

    -syntax

    +

    fix_modify AtC mesh create_faceset plane

    +syntax

    fix_modify AtC mesh create_faceset <id> plane <x|y|z> <val1> <x|y|z> <lval2> <uval2> [units]

    • <id> = id to assign to the collection of FE faces
      • @@ -20,19 +34,19 @@ syntax
    • <val1>,<lval2>,<uval2> = plane is specified as the x|y|z=val1 plane bounded by the segments x|y|z = [lval2,uval2]
    • units = option to specify real as opposed to lattice units
    -

    -examples

    +

    +examples

    fix_modify AtC mesh create_faceset xyplane plane y 0 x -4 0

    -

    -description

    +

    +description

    Command to assign an id to a set of FE faces.

    -

    -restrictions

    +

    +restrictions

    Only viable for rectangular grids.

    -

    -related

    -

    -default

    +

    +related

    +

    +default

    The default option is units = lattice.

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_mesh_create_nodeset.html b/doc/src/USER/atc/man_mesh_create_nodeset.html index 32ac7f67e1..4c4fb68fe7 100644 --- a/doc/src/USER/atc/man_mesh_create_nodeset.html +++ b/doc/src/USER/atc/man_mesh_create_nodeset.html @@ -7,29 +7,43 @@ + +
    + USER-AtC Manual +
    + + +
    +
    -

    fix_modify AtC mesh create_nodeset

    -syntax

    +

    fix_modify AtC mesh create_nodeset

    +syntax

    fix_modify AtC mesh create_nodeset <id> <xmin> <xmax> <ymin> <ymax> <zmin> <zmax>

    • <id> = id to assign to the collection of FE nodes
    • <xmin> <xmax> <ymin> <ymax> <zmin> <zmax> = coordinates of the bounding box that contains only the desired nodes
    -

    -examples

    +

    +examples

    fix_modify AtC mesh create_nodeset lbc -12.1 -11.9 -12 12 -12 12

    -

    -description

    +

    +description

    Command to assign an id to a set of FE nodes to be used subsequently in defining boundary conditions.

    -

    -restrictions

    -

    -related

    -

    -default

    +

    +restrictions

    +

    +related

    +

    +default

    Coordinates are assumed to be in lattice units.

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_mesh_delete_elements.html b/doc/src/USER/atc/man_mesh_delete_elements.html index d43fe91565..071b67c1e1 100644 --- a/doc/src/USER/atc/man_mesh_delete_elements.html +++ b/doc/src/USER/atc/man_mesh_delete_elements.html @@ -7,28 +7,42 @@ + +
    + USER-AtC Manual +
    + + +
    +
    -

    fix_modify AtC mesh delete_elements

    -syntax

    +

    fix_modify AtC mesh delete_elements

    +syntax

    fix_modify AtC mesh delete_elements <element_set>

    • <element_set> = name of an element set
    -

    -examples

    +

    +examples

    fix_modify AtC delete_elements gap

    -

    -description

    +

    +description

    Deletes a group of elements from the mesh.

    -

    -restrictions

    -

    -related

    -

    -default

    +

    +restrictions

    +

    +related

    +

    +default

    none

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_mesh_nodeset_to_elementset.html b/doc/src/USER/atc/man_mesh_nodeset_to_elementset.html index 0fba4885ae..5e45d8dfa2 100644 --- a/doc/src/USER/atc/man_mesh_nodeset_to_elementset.html +++ b/doc/src/USER/atc/man_mesh_nodeset_to_elementset.html @@ -7,31 +7,45 @@ + +
    + USER-AtC Manual +
    + + +
    +
    -

    fix_modify AtC mesh nodeset_to_elementset

    -syntax

    +

    fix_modify AtC mesh nodeset_to_elementset

    +syntax

    fix_modify AtC nodeset_to_elementset <nodeset_id> <elementset_id> <max/min>

    • <nodeset_id> = id of desired nodeset from which to create elementset
    • <elementset_id> = id to assign to the collection of FE element
    • <max/min> = flag to choose either the maximal or minimal elementset
    -

    -examples

    +

    +examples

    fix_modify AtC mesh nodeset_to_elementset myNodeset myElementset min

    -

    -description

    +

    +description

    Command to create an elementset from an existing nodeset. Either the minimal element set of elements with all nodes in the set, or maximal element set with all elements with at least one node in the set, can be created

    -

    -restrictions

    +

    +restrictions

    None.

    -

    -related

    -

    -default

    +

    +related

    +

    +default

    Unless specified, the maximal element set is created

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_mesh_output.html b/doc/src/USER/atc/man_mesh_output.html index fb1d91f153..95a0c10ed4 100644 --- a/doc/src/USER/atc/man_mesh_output.html +++ b/doc/src/USER/atc/man_mesh_output.html @@ -7,27 +7,41 @@ + +
    + USER-AtC Manual +
    + + +
    +
    -

    fix_modify AtC mesh output

    -syntax

    +

    fix_modify AtC mesh output

    +syntax

    fix_modify AtC mesh output <file_prefix>

    -

    -examples

    +

    +examples

    fix_modify AtC mesh output meshData

    -

    -description

    +

    +description

    Command to output mesh and associated data: nodesets, facesets, and elementsets. This data is only output once upon initialization since currently the mesh is static. Creates (binary, "gold" format) Ensight output of mesh data.

    -

    -restrictions

    +

    +restrictions

    none

    -

    -related

    -

    -default

    +

    +related

    +

    +default

    none

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_mesh_quadrature.html b/doc/src/USER/atc/man_mesh_quadrature.html index f5d5e4873d..dc1e987d87 100644 --- a/doc/src/USER/atc/man_mesh_quadrature.html +++ b/doc/src/USER/atc/man_mesh_quadrature.html @@ -7,29 +7,43 @@ + +
    + USER-AtC Manual +
    + + +
    +
    -

    fix_modify AtC mesh quadrature

    -syntax

    +

    fix_modify AtC mesh quadrature

    +syntax

    fix_modify AtC mesh quadrature <quad>

    • quad = one of <nodal|gauss1|gauss2|gauss3|face> --- when a mesh is created it defaults to gauss2, use this call to change it after the fact
    -

    -examples

    +

    +examples

    fix_modify AtC mesh quadrature face

    -

    -description

    +

    +description

    (Re-)assigns the quadrature style for the existing mesh.

    -

    -restrictions

    -

    -related

    +

    +restrictions

    +

    +related

    fix_modify AtC mesh create

    -

    -default

    +

    +default

    none

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_mesh_read.html b/doc/src/USER/atc/man_mesh_read.html index 10bf2a644a..e108177b9c 100644 --- a/doc/src/USER/atc/man_mesh_read.html +++ b/doc/src/USER/atc/man_mesh_read.html @@ -7,30 +7,44 @@ + +
    + USER-AtC Manual +
    + + +
    +
    -

    fix_modify AtC mesh read

    -syntax

    +

    fix_modify AtC mesh read

    +syntax

    fix_modify AtC mesh read <filename> <f|p> <f|p> <f|p>

    • filename = name of file containing mesh to be read
    • f p p = periodicity flags for x, y, z
    -

    -examples

    +

    +examples

    fix_modify AtC mesh read myComponent.mesh p p p
    fix_modify AtC mesh read myOtherComponent.exo

    -

    -description

    +

    +description

    Reads a mesh from a text or exodus file, and assigns periodic boundary conditions if needed.

    -

    -restrictions

    -

    -related

    -

    -default

    +

    +restrictions

    +

    +related

    +

    +default

    periodicity flags are false by default

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_mesh_write.html b/doc/src/USER/atc/man_mesh_write.html index e484b0466d..05208a3488 100644 --- a/doc/src/USER/atc/man_mesh_write.html +++ b/doc/src/USER/atc/man_mesh_write.html @@ -7,29 +7,43 @@ + +
    + USER-AtC Manual +
    + + +
    +
    -

    fix_modify AtC mesh write

    -syntax

    +

    fix_modify AtC mesh write

    +syntax

    fix_modify AtC mesh write <filename>

    • filename = name of file to write mesh
    -

    -examples

    +

    +examples

    fix_modify AtC mesh write myMesh.mesh

    -

    -description

    +

    +description

    Writes a mesh to a text file.

    -

    -restrictions

    -

    -related

    -

    -default

    +

    +restrictions

    +

    +related

    +

    +default

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_momentum_time_integration.html b/doc/src/USER/atc/man_momentum_time_integration.html index e4ad7256b9..9721d4dadc 100644 --- a/doc/src/USER/atc/man_momentum_time_integration.html +++ b/doc/src/USER/atc/man_momentum_time_integration.html @@ -7,12 +7,26 @@ + +
    + USER-AtC Manual +
    + + +
    +
    -

    fix_modify AtC time_integration (momentum)

    -syntax

    +

    fix_modify AtC time_integration (momentum)

    +syntax

    fix_modify AtC time_integration <descriptor>

      @@ -21,24 +35,24 @@ syntax

    various time integration methods for the finite elements

    -

    -description

    +

    +description

    verlet - atomic velocity update with 2nd order Verlet, nodal temperature update with 2nd order Verlet, kinetostats based on controlling force
    fractional_step - atomic velocity update with 2nd order Verlet, mixed nodal momentum update, 2nd order Verlet for continuum and exact 2nd order Verlet for atomic contributions, kinetostats based on controlling discrete momentum changes
    gear - atomic velocity update with 2nd order Verlet, nodal temperature update with 3rd or 4th order Gear, kinetostats based on controlling power

    -

    -examples

    +

    +examples

    fix_modify atc time_integration verlet
    fix_modify atc time_integration fractional_step

    -

    -description

    -

    -related

    +

    +description

    +

    +related

    see fix atc command

    -

    -default

    +

    +default

    none

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_output.html b/doc/src/USER/atc/man_output.html index 892424a902..99196ded15 100644 --- a/doc/src/USER/atc/man_output.html +++ b/doc/src/USER/atc/man_output.html @@ -7,12 +7,26 @@ + +
    + USER-AtC Manual +
    + + +
    +
    -

    fix_modify AtC output

    -syntax

    +

    fix_modify AtC output

    +syntax

    fix_modify AtC output <filename_prefix> <frequency> [text | full_text | binary | vector_components | tensor_components ] fix_modify AtC output index [step | time ]

    • filename_prefix (string) = prefix for data files
      • @@ -25,23 +39,23 @@ syntax tensor_components = outputs tensor as scalar components (use this for Paraview)
    -

    -examples

    +

    +examples

    fix_modify AtC output heatFE 100
    fix_modify AtC output hardyFE 1 text tensor_components
    fix_modify AtC output hardyFE 10 text binary tensor_components
    fix_modify AtC output index step

    -

    -description

    +

    +description

    Creates text and/or binary (Ensight, "gold" format) output of nodal/mesh data which is transfer/physics specific. Output indexed by step or time is possible.

    -

    -restrictions

    -

    -related

    +

    +restrictions

    +

    +related

    see fix atc command

    -

    -default

    +

    +default

    no default format output indexed by time

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_output_elementset.html b/doc/src/USER/atc/man_output_elementset.html index ae1da8d878..03780e58e0 100644 --- a/doc/src/USER/atc/man_output_elementset.html +++ b/doc/src/USER/atc/man_output_elementset.html @@ -7,32 +7,46 @@ + +
    + USER-AtC Manual +
    + + +
    +
    -

    fix_modify AtC output elementset

    -syntax

    +

    fix_modify AtC output elementset

    +syntax

    fix_modify AtC output volume_integral <eset_name> <field> {`

    • set_name (string) = name of elementset to be integrated over
    • fieldname (string) = name of field to integrate csum = creates nodal sum over nodes in specified nodeset
    -

    -examples

    +

    +examples

    fix_modify AtC output eset1 mass_density

    -

    -description

    +

    +description

    Performs volume integration of specified field over elementset and outputs resulting variable values to GLOBALS file.

    -

    -restrictions

    -

    -related

    +

    +restrictions

    +

    +related

    see fix atc command

    -

    -default

    +

    +default

    none

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_output_nodeset.html b/doc/src/USER/atc/man_output_nodeset.html index 3005057d0d..90536b4cb9 100644 --- a/doc/src/USER/atc/man_output_nodeset.html +++ b/doc/src/USER/atc/man_output_nodeset.html @@ -7,12 +7,26 @@ + +
    + USER-AtC Manual +
    + + +
    +
    -

    fix_modify AtC output nodeset

    -syntax

    +

    fix_modify AtC output nodeset

    +syntax

    fix_modify AtC output nodeset <nodeset_name> <operation>

    • nodeset_name (string) = name of nodeset to be operated on
      • @@ -20,20 +34,20 @@ syntax sum = creates nodal sum over nodes in specified nodeset
    -

    -examples

    +

    +examples

    fix_modify AtC output nodeset nset1 sum

    -

    -description

    +

    +description

    Performs operation over the nodes belonging to specified nodeset and outputs resulting variable values to GLOBALS file.

    -

    -restrictions

    -

    -related

    +

    +restrictions

    +

    +related

    see fix atc command

    -

    -default

    +

    +default

    none

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_pair_interactions.html b/doc/src/USER/atc/man_pair_interactions.html index 0393b29d56..3c6d65432c 100644 --- a/doc/src/USER/atc/man_pair_interactions.html +++ b/doc/src/USER/atc/man_pair_interactions.html @@ -7,28 +7,42 @@ + +
    + USER-AtC Manual +
    + + +
    +
    -

    fix_modify AtC pair_interactions/bond_interactions

    -syntax

    +

    fix_modify AtC pair_interactions/bond_interactions

    +syntax

    fix_modify AtC pair_interactions <on|off>
    fix_modify AtC bond_interactions <on|off>

    -

    -examples

    +

    +examples

    fix_modify AtC bond_interactions on

    -

    -description

    +

    +description

    include bonds and/or pairs in the stress and heat flux computations

    -

    -restrictions

    -

    -related

    -

    -default

    +

    +restrictions

    +

    +related

    +

    +default

    pair interactions: on, bond interactions: off

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_poisson_solver.html b/doc/src/USER/atc/man_poisson_solver.html index 52022222f1..2aa4be52a5 100644 --- a/doc/src/USER/atc/man_poisson_solver.html +++ b/doc/src/USER/atc/man_poisson_solver.html @@ -7,31 +7,45 @@ + +
    + USER-AtC Manual +
    + + +
    +
    -

    fix_modify AtC poisson_solver

    -syntax

    +

    fix_modify AtC poisson_solver

    +syntax

    fix_modify AtC poisson_solver mesh create <nx> <ny> <nz> <region-id> <f|p> <f|p> <f|p>

    • nx ny nz = number of elements in x, y, z
    • region-id = id of region that is to be meshed
    • f p p = perioidicity flags for x, y, z
    -

    -examples

    +

    +examples

    fix_modify AtC poisson_solver mesh create 10 1 1 feRegion p p p

    -

    -description

    +

    +description

    Creates a uniform mesh in a rectangular region

    -

    -restrictions

    +

    +restrictions

    creates only uniform rectangular grids in a rectangular region

    -

    -related

    -

    -default

    +

    +related

    +

    +default

    none

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_read_restart.html b/doc/src/USER/atc/man_read_restart.html index b6da026bc8..1e7c0be0e8 100644 --- a/doc/src/USER/atc/man_read_restart.html +++ b/doc/src/USER/atc/man_read_restart.html @@ -7,29 +7,43 @@ + +
    + USER-AtC Manual +
    + + +
    +
    -

    fix_modify AtC read_restart

    -syntax

    +

    fix_modify AtC read_restart

    +syntax

    fix_modify AtC read_restart [file_name]

    -

    -examples

    +

    +examples

    fix_modify AtC read_restart ATC_state

    -

    -description

    +

    +description

    Reads the current state of the fields from a named text-based restart file.

    -

    -restrictions

    +

    +restrictions

    The restart file only contains fields and their time derivatives. The reference positions of the atoms and the commands that initialize the fix are not saved e.g. an identical mesh containing the same atoms will have to be recreated.

    -

    -related

    +

    +related

    see write_restart fix_modify AtC write_restart

    -

    -default

    +

    +default

    none

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_remove_molecule.html b/doc/src/USER/atc/man_remove_molecule.html index 0e288c9bee..0a850dcac3 100644 --- a/doc/src/USER/atc/man_remove_molecule.html +++ b/doc/src/USER/atc/man_remove_molecule.html @@ -7,32 +7,46 @@ + +
    + USER-AtC Manual +
    + + +
    +
    -

    fix_modify AtC remove_molecule

    -syntax

    +

    fix_modify AtC remove_molecule

    +syntax

    fix_modify_AtC remove_molecule <TAG>

    • <TAG> = tag for tracking a molecule type
    -

    -examples

    +

    +examples

    fix_modify AtC remove_molecule water

    -

    -description

    +

    +description

    Removes tag designated for tracking a specified set of molecules.

    -

    -restrictions

    -

    -related

    -

    -default

    +

    +restrictions

    +

    +related

    +

    +default

    No defaults for this command.

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_remove_source.html b/doc/src/USER/atc/man_remove_source.html index 837a2a94e4..f550e2d024 100644 --- a/doc/src/USER/atc/man_remove_source.html +++ b/doc/src/USER/atc/man_remove_source.html @@ -7,31 +7,45 @@ + +
    + USER-AtC Manual +
    + + +
    +
    -

    fix_modify AtC remove_source

    -syntax

    +

    fix_modify AtC remove_source

    +syntax

    fix_modify AtC remove_source <field> <element_set>

    • <field> = field name valid for type of physics
    • <element_set> = name of set of elements
    -

    -examples

    +

    +examples

    fix_modify atc remove_source temperature groupNAME

    -

    -description

    +

    +description

    Remove a domain source.

    -

    -restrictions

    +

    +restrictions

    keyword 'all' reserved in element_set name

    -

    -related

    +

    +related

    see fix_modify AtC source

    -

    -default

    +

    +default

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_remove_species.html b/doc/src/USER/atc/man_remove_species.html index 0fc06d1cf9..ad563fcd79 100644 --- a/doc/src/USER/atc/man_remove_species.html +++ b/doc/src/USER/atc/man_remove_species.html @@ -7,32 +7,46 @@ + +
    + USER-AtC Manual +
    + + +
    +
    -

    fix_modify AtC remove_species

    -syntax

    +

    fix_modify AtC remove_species

    +syntax

    fix_modify_AtC delete_species <TAG>

    • <TAG> = tag for tracking a species
    -

    -examples

    +

    +examples

    fix_modify AtC remove_species gold

    -

    -description

    +

    +description

    Removes tag designated for tracking a specified species.

    -

    -restrictions

    -

    -related

    -

    -default

    +

    +restrictions

    +

    +related

    +

    +default

    No defaults for this command.

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_reset_atomic_reference_positions.html b/doc/src/USER/atc/man_reset_atomic_reference_positions.html index bc9ca16806..4262ce7b4a 100644 --- a/doc/src/USER/atc/man_reset_atomic_reference_positions.html +++ b/doc/src/USER/atc/man_reset_atomic_reference_positions.html @@ -7,27 +7,41 @@ + +
    + USER-AtC Manual +
    + + +
    +
    -

    fix_modify AtC reset_atomic_reference_positions

    -syntax

    +

    fix_modify AtC reset_atomic_reference_positions

    +syntax

    fix_modify AtC reset_atomic_reference_positions

    -

    -examples

    +

    +examples

    fix_modify atc reset_atomic_reference_positions

    -

    -description

    +

    +description

    Resets the atomic positions ATC uses to perform point to field operations. In can be used to use perfect lattice sites in ATC but a thermalized or deformed lattice in LAMMPS.

    -

    -restrictions

    +

    +restrictions

    -

    -related

    +

    +related

    -

    -default

    +

    +default

    Default is off

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_reset_time.html b/doc/src/USER/atc/man_reset_time.html index a20cf9d0bf..28a9559900 100644 --- a/doc/src/USER/atc/man_reset_time.html +++ b/doc/src/USER/atc/man_reset_time.html @@ -7,43 +7,57 @@ + +
    + USER-AtC Manual +
    + + +
    +
    -

    fix_modify AtC reset_time

    -syntax

    +

    fix_modify AtC reset_time

    +syntax

    fix_modify AtC reset_time

    -

    -examples

    +

    +examples

    fix_modify atc reset_time 0.0

    -

    -description

    +

    +description

    Resets the simulation time counter.

    -

    -restrictions

    -

    -related

    -

    -default

    -

    -syntax

    +

    +restrictions

    +

    +related

    +

    +default

    +

    +syntax

    fix_modify AtC kernel_bandwidth

    -

    -examples

    +

    +examples

    fix_modify atc reset_time 8

    -

    -description

    +

    +description

    Sets a maximum parallel bandwidth for the kernel functions during parallel communication. If the command is not issued, the default will be to assume the bandwidth of the kernel matrix corresponds to the number of sampling locations.

    -

    -restrictions

    +

    +restrictions

    Only is used if kernel functions are being used.

    -

    -related

    -

    -default

    +

    +related

    +

    +default

    Number of sample locations.

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_sample_frequency.html b/doc/src/USER/atc/man_sample_frequency.html index ba2544edc4..988a2cac50 100644 --- a/doc/src/USER/atc/man_sample_frequency.html +++ b/doc/src/USER/atc/man_sample_frequency.html @@ -7,30 +7,44 @@ + +
    + USER-AtC Manual +
    + + +
    +
    -

    fix_modify AtC sample_frequency

    -syntax

    +

    fix_modify AtC sample_frequency

    +syntax

    fix_modify AtC sample_frequency [freq]

    • freq (int) : frequency to sample field in number of steps
    -

    -examples

    +

    +examples

    fix_modify AtC sample_frequency 10

    -

    -description

    +

    +description

    Specifies a frequency at which fields are computed for the case where time filters are being applied.

    -

    -restrictions

    +

    +restrictions

    Must be used with the hardy/field AtC fix ( see fix atc command ) and is only relevant when time filters are being used.

    -

    -related

    +

    +related

    -

    -default

    +

    +default

    none

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_set.html b/doc/src/USER/atc/man_set.html index 993d9948d8..6543a6458a 100644 --- a/doc/src/USER/atc/man_set.html +++ b/doc/src/USER/atc/man_set.html @@ -7,34 +7,48 @@ + +
    + USER-AtC Manual +
    + + +
    +
    -

    fix_modify AtC set

    -syntax

    +

    fix_modify AtC set

    +syntax

    fix_modify AtC set reference_potential_energy <value_or_filename(optional)>

    • value (double) : optional user specified zero point for PE in native LAMMPS energy units
    • filename (string) : optional user specified string for file of nodal PE values to be read-in
    -

    -examples

    +

    +examples

    fix_modify AtC set reference_potential_energy
    fix_modify AtC set reference_potential_energy -0.05
    fix_modify AtC set reference_potential_energy myPEvalues

    -

    -description

    +

    +description

    Used to set various quantities for the post-processing algorithms. It sets the zero point for the potential energy density using the value provided for all nodes, or from the current configuration of the lattice if no value is provided, or values provided within the specified filename.

    -

    -restrictions

    +

    +restrictions

    Must be used with the hardy/field type of AtC fix ( see fix atc command )

    -

    -related

    -

    -default

    +

    +related

    +

    +default

    Defaults to lammps zero point i.e. isolated atoms

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_source.html b/doc/src/USER/atc/man_source.html index 81cb7cee4a..5b8f47f483 100644 --- a/doc/src/USER/atc/man_source.html +++ b/doc/src/USER/atc/man_source.html @@ -7,31 +7,45 @@ + +
    + USER-AtC Manual +
    + + +
    +
    -

    fix_modify AtC source

    -syntax

    +

    fix_modify AtC source

    +syntax

    fix_modify AtC source <field> <element_set> <value | function>

    • <field> = field name valid for type of physics
    • <element_set> = name of set of elements
    -

    -examples

    +

    +examples

    fix_modify atc source temperature middle temporal_ramp 10. 0.

    -

    -description

    +

    +description

    Add domain sources to the mesh. The units are consistent with LAMMPS's units for mass, length and time and are defined by the PDE being solved, e.g. for thermal transfer the balance equation is for energy and source is energy per time.

    -

    -restrictions

    +

    +restrictions

    keyword 'all' reserved in element_set name

    -

    -related

    +

    +related

    see fix_modify AtC remove_source

    -

    -default

    +

    +default

    none

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_source_integration.html b/doc/src/USER/atc/man_source_integration.html index 80b66edb80..3ce3342458 100644 --- a/doc/src/USER/atc/man_source_integration.html +++ b/doc/src/USER/atc/man_source_integration.html @@ -7,24 +7,38 @@ + +
    + USER-AtC Manual +
    + + +
    +
    -

    fix_modify AtC source_integration

    -syntax

    +

    fix_modify AtC source_integration

    +syntax

    fix_modify AtC source_integration < fe | atom>

    -

    -examples

    +

    +examples

    fix_modify atc source_integration atom

    -

    -description

    -

    -restrictions

    -

    -related

    -

    -default

    +

    +description

    +

    +restrictions

    +

    +related

    +

    +default

    Default is fe

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_temperature_definition.html b/doc/src/USER/atc/man_temperature_definition.html index 18f89798cc..f7d212cad2 100644 --- a/doc/src/USER/atc/man_temperature_definition.html +++ b/doc/src/USER/atc/man_temperature_definition.html @@ -7,25 +7,39 @@ + +
    + USER-AtC Manual +
    + + +
    +
    -

    fix_modify AtC temperature_definition

    -syntax

    +

    fix_modify AtC temperature_definition

    +syntax

    fix_modify AtC temperature_definition <kinetic|total>

    -

    -examples

    +

    +examples

    fix_modify atc temperature_definition kinetic

    -

    -description

    +

    +description

    Change the definition for the atomic temperature used to create the finite element temperature. The kinetic option is based only on the kinetic energy of the atoms while the total option uses the total energy (kinetic + potential) of an atom.

    -

    -restrictions

    +

    +restrictions

    This command is only valid when using thermal coupling. Also, while not a formal restriction, the user should ensure that associating a potential energy with each atom makes physical sense for the total option to be meaningful.

    -

    -default

    +

    +default

    kinetic

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_thermal_time_integration.html b/doc/src/USER/atc/man_thermal_time_integration.html index 8cceba845d..c9205550e9 100644 --- a/doc/src/USER/atc/man_thermal_time_integration.html +++ b/doc/src/USER/atc/man_thermal_time_integration.html @@ -7,12 +7,26 @@ + +
    + USER-AtC Manual +
    + + +
    +
    -

    fix_modify AtC time_integration (thermal)

    -syntax

    +

    fix_modify AtC time_integration (thermal)

    +syntax

    fix_modify AtC time_integration <descriptor>

      @@ -21,23 +35,23 @@ syntax

    various time integration methods for the finite elements

    -

    -description

    +

    +description

    gear - atomic velocity update with 2nd order Verlet, nodal temperature update with 3rd or 4th order Gear, thermostats based on controlling power
    fractional_step - atomic velocity update with 2nd order Verlet, mixed nodal temperature update, 3/4 Gear for continuum and 2 Verlet for atomic contributions, thermostats based on controlling discrete energy changes

    -

    -examples

    +

    +examples

    fix_modify atc time_integration gear
    fix_modify atc time_integration fractional_step

    -

    -description

    -

    -related

    +

    +description

    +

    +related

    see fix atc command

    -

    -default

    +

    +default

    none

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_time_filter.html b/doc/src/USER/atc/man_time_filter.html index d75dc0703f..02b8bcabaa 100644 --- a/doc/src/USER/atc/man_time_filter.html +++ b/doc/src/USER/atc/man_time_filter.html @@ -7,12 +7,26 @@ + +
    + USER-AtC Manual +
    + + +
    +
    -

    fix_modify AtC filter

    -syntax

    +

    fix_modify AtC filter

    +syntax

    fix_modify AtC filter <on | off | equilibrate>

      @@ -20,22 +34,22 @@ syntax
    • equilibrate = runs dynamics without filtering but initializes filtered quantities
    -

    -examples

    +

    +examples

    fix_modify atc transfer filter on

    -

    -description

    +

    +description

    Filters the MD dynamics to construct a more appropriate continuous field. Equilibrating first filters the time derivatives without changing the dynamics to provide a better initial condition to the filtered dynamics

    -

    -restrictions

    +

    +restrictions

    only for be used with specific transfers: thermal, two_temperature

    -

    -related

    +

    +related

    fix_modify AtC filter scale
    fix_modify AtC equilibrium_start

    -

    -default

    +

    +default

    off

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_track_displacement.html b/doc/src/USER/atc/man_track_displacement.html index c9b13d4094..d77cf879c4 100644 --- a/doc/src/USER/atc/man_track_displacement.html +++ b/doc/src/USER/atc/man_track_displacement.html @@ -7,26 +7,40 @@ + +
    + USER-AtC Manual +
    + + +
    +
    -

    fix_modify AtC track_displacement

    -syntax

    +

    fix_modify AtC track_displacement

    +syntax

    fix_modify AtC track_displacement <on/off>

    -

    -examples

    +

    +examples

    fix_modify atc track_displacement on

    -

    -description

    +

    +description

    Determines whether displacement is tracked or not. For solids problems this is a useful quantity, but for fluids it is not relevant.

    -

    -restrictions

    +

    +restrictions

    Some constitutive models require the displacement field

    -

    -default

    +

    +default

    on

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_unfix_flux.html b/doc/src/USER/atc/man_unfix_flux.html index 786a3f243a..76d24653f1 100644 --- a/doc/src/USER/atc/man_unfix_flux.html +++ b/doc/src/USER/atc/man_unfix_flux.html @@ -7,31 +7,45 @@ + +
    + USER-AtC Manual +
    + + +
    +
    -

    fix_modify AtC unfix_flux

    -syntax

    +

    fix_modify AtC unfix_flux

    +syntax

    fix_modify AtC fix_flux <field> <face_set> <value | function>

    • <field> = field name valid for type of physics, temperature | electron_temperature
    • <face_set> = name of set of element faces
    -

    -examples

    +

    +examples

    fix_modify atc unfix_flux temperature faceSet

    -

    -description

    +

    +description

    Command for removing prescribed normal fluxes e.g. heat_flux, stress.

    -

    -restrictions

    -

    -related

    +

    +restrictions

    +

    +related

    see fix_modify AtC unfix_flux

    -

    -default

    +

    +default

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_unfix_nodes.html b/doc/src/USER/atc/man_unfix_nodes.html index 08266b4012..4ef1460138 100644 --- a/doc/src/USER/atc/man_unfix_nodes.html +++ b/doc/src/USER/atc/man_unfix_nodes.html @@ -7,31 +7,45 @@ + +
    + USER-AtC Manual +
    + + +
    +
    -

    fix_modify AtC unfix

    -syntax

    +

    fix_modify AtC unfix

    +syntax

    fix_modify AtC unfix <field> <nodeset>

    • <field> = field name valid for type of physics
    • <nodeset> = name of set of nodes
    -

    -examples

    +

    +examples

    fix_modify AtC unfix temperature groupNAME

    -

    -description

    +

    +description

    Removes constraint on field values for specified nodes.

    -

    -restrictions

    +

    +restrictions

    keyword 'all' reserved in nodeset name

    -

    -related

    +

    +related

    see fix_modify AtC fix

    -

    -default

    +

    +default

    none

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_write_atom_weights.html b/doc/src/USER/atc/man_write_atom_weights.html index c91a51487c..864b9e43f9 100644 --- a/doc/src/USER/atc/man_write_atom_weights.html +++ b/doc/src/USER/atc/man_write_atom_weights.html @@ -7,12 +7,26 @@ + +
    + USER-AtC Manual +
    + + +
    +
    -

    fix_modify AtC write_atom_weights

    -syntax

    +

    fix_modify AtC write_atom_weights

    +syntax

    fix_modify AtC write_atom_weights <filename> <frequency>

    • <filename> = name of file that atomic weights are written to
      @@ -20,19 +34,19 @@ syntax
    • <frequency> = how often writes will occur
    -

    -examples

    +

    +examples

    fix_modify atc write_atom_weights atm_wt_file.txt 10

    -

    -description

    +

    +description

    Command for writing the values of atomic weights to a specified file.

    -

    -restrictions

    -

    -related

    -

    -default

    +

    +restrictions

    +

    +related

    +

    +default

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_write_restart.html b/doc/src/USER/atc/man_write_restart.html index 42f43e3e9c..8c0dae9f6f 100644 --- a/doc/src/USER/atc/man_write_restart.html +++ b/doc/src/USER/atc/man_write_restart.html @@ -7,29 +7,43 @@ + +
    + USER-AtC Manual +
    + + +
    +
    -

    fix_modify AtC write_restart

    -syntax

    +

    fix_modify AtC write_restart

    +syntax

    fix_modify AtC write_restart [file_name]

    -

    -examples

    +

    +examples

    fix_modify AtC write_restart restart.mydata

    -

    -description

    +

    +description

    Dumps the current state of the fields to a named text-based restart file. This done when the command is invoked and not repeated, unlike the similar lammps command.

    -

    -restrictions

    +

    +restrictions

    The restart file only contains fields and their time derivatives. The reference positions of the atoms and the commands that initialize the fix are not saved e.g. an identical mesh containing the same atoms will have to be recreated.

    -

    -related

    +

    +related

    see read_restart fix_modify AtC read_restart

    -

    -default

    +

    +default

    none

    Generated on 21 Aug 2013 for ATC by  -- GitLab From b0d8fb217002bcd4216bf7312771a7b95fad4193 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 13 Feb 2018 12:43:56 +0100 Subject: [PATCH 060/134] promote header levels for better formatting in pdf manual --- doc/src/body.txt | 2 +- doc/src/manifolds.txt | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/doc/src/body.txt b/doc/src/body.txt index 54ec157c74..344e5b1d65 100644 --- a/doc/src/body.txt +++ b/doc/src/body.txt @@ -6,7 +6,7 @@ :line -Body particles :h3 +Body particles :h1 [Overview:] diff --git a/doc/src/manifolds.txt b/doc/src/manifolds.txt index c9bb1ce57f..36c6caacb7 100644 --- a/doc/src/manifolds.txt +++ b/doc/src/manifolds.txt @@ -6,7 +6,7 @@ :line -Manifolds (surfaces) :h3 +Manifolds (surfaces) :h1 [Overview:] -- GitLab From 7b551bb59416da7e6b54066538c13b29cd844bad Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 13 Feb 2018 12:47:05 +0100 Subject: [PATCH 061/134] add a short command overview page for the PDF manual only --- doc/src/lammps_commands.txt | 10 ++++++++++ 1 file changed, 10 insertions(+) create mode 100644 doc/src/lammps_commands.txt diff --git a/doc/src/lammps_commands.txt b/doc/src/lammps_commands.txt new file mode 100644 index 0000000000..f9c2e7366a --- /dev/null +++ b/doc/src/lammps_commands.txt @@ -0,0 +1,10 @@ + +LAMMPS Commands :h1 + +The following pages contain the detailed documentation of all +LAMMPS commands included in this version of LAMMPS. Generic +commands are listed first (in alphabetical order) followed by +command categories like compute styles or pair styles and so on. + +The documentation for the USER-ATC package fix_modify commands +follow at the very end of this manual. -- GitLab From 60f411d655fa3518a5d2ef8110b8cbe9a74bcbe6 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 13 Feb 2018 12:47:36 +0100 Subject: [PATCH 062/134] update manual content list for recent updates --- doc/src/lammps.book | 8 +++++++- 1 file changed, 7 insertions(+), 1 deletion(-) diff --git a/doc/src/lammps.book b/doc/src/lammps.book index d4e73453b0..400018d248 100644 --- a/doc/src/lammps.book +++ b/doc/src/lammps.book @@ -28,6 +28,7 @@ tutorial_pylammps.html body.html manifolds.html +lammps_commands.html angle_coeff.html angle_style.html atom_modify.html @@ -138,7 +139,6 @@ fix_adapt_fep.html fix_addforce.html fix_addtorque.html fix_append_atoms.html -fix_atc.html fix_atom_swap.html fix_ave_atom.html fix_ave_chunk.html @@ -276,6 +276,7 @@ fix_spring_self.html fix_srd.html fix_store_force.html fix_store_state.html +fix_surface_global.html fix_temp_berendsen.html fix_temp_csvr.html fix_temp_rescale.html @@ -422,11 +423,13 @@ pair_airebo.html pair_awpmd.html pair_beck.html pair_body.html +pair_body_rounded_polygon.html pair_bop.html pair_born.html pair_brownian.html pair_buck.html pair_buck_long.html +pair_buck6d_coul_gauss.html pair_charmm.html pair_class2.html pair_colloid.html @@ -538,6 +541,7 @@ bond_zero.html angle_charmm.html angle_class2.html angle_cosine.html +angle_cosine_buck6d.html angle_cosine_delta.html angle_cosine_periodic.html angle_cosine_shift.html @@ -577,11 +581,13 @@ improper_distance.html improper_fourier.html improper_harmonic.html improper_hybrid.html +improper_inversion_harmonic.html improper_none.html improper_ring.html improper_umbrella.html improper_zero.html +fix_atc.html USER/atc/man_add_molecule.html USER/atc/man_add_species.html USER/atc/man_atom_element_map.html -- GitLab From 63714c7079410d3e21a24573d4a840a54ac7fb93 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 13 Feb 2018 13:10:20 +0100 Subject: [PATCH 063/134] remove PDF-only .txt file from Sphinx documentation processing --- doc/Makefile | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/doc/Makefile b/doc/Makefile index 4072e01c4a..b10b15d057 100644 --- a/doc/Makefile +++ b/doc/Makefile @@ -21,7 +21,7 @@ HAS_VIRTUALENV = YES endif SPHINXEXTRA = -j $(shell $(PYTHON) -c 'import multiprocessing;print(multiprocessing.cpu_count())') -SOURCES=$(wildcard src/*.txt) +SOURCES=$(filter-out src/lammps_commands.txt,$(wildcard src/*.txt)) OBJECTS=$(SOURCES:src/%.txt=$(RSTDIR)/%.rst) .PHONY: help clean-all clean epub html pdf old venv spelling anchor_check -- GitLab From 1a213363f1d402e594ba641d1677c84f2076c404 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 13 Feb 2018 14:54:30 +0100 Subject: [PATCH 064/134] add group style to create an empty group directly --- doc/src/group.txt | 8 +++++++- src/group.cpp | 6 ++++++ 2 files changed, 13 insertions(+), 1 deletion(-) diff --git a/doc/src/group.txt b/doc/src/group.txt index afa218c5a3..81c38c106e 100644 --- a/doc/src/group.txt +++ b/doc/src/group.txt @@ -13,11 +13,13 @@ group command :h3 group ID style args :pre ID = user-defined name of the group :ulb,l -style = {delete} or {region} or {type} or {id} or {molecule} or {variable} or \ +style = {delete} or {clear} or {empty} or {region} or \ + {type} or {id} or {molecule} or {variable} or \ {include} or {subtract} or {union} or {intersect} or \ {dynamic} or {static} :l {delete} = no args {clear} = no args + {empty} = no args {region} args = region-ID {type} or {id} or {molecule} args = list of one or more atom types, atom IDs, or molecule IDs @@ -99,6 +101,10 @@ e.g. using the "run every"_run.html command if a fix or compute or other operation expects the atoms in the group to remain constant, but LAMMPS does not check for this. +The {empty} style creates an empty group, which is useful for commands +like "fix gcmc"_fix_gcmc.html or with complex scripts that add atoms +to a group. + The {region} style puts all atoms in the region volume into the group. Note that this is a static one-time assignment. The atoms remain assigned (or not assigned) to the group even in they later move out of diff --git a/src/group.cpp b/src/group.cpp index 76275f301d..93c9c12bcf 100644 --- a/src/group.cpp +++ b/src/group.cpp @@ -188,6 +188,12 @@ void Group::assign(int narg, char **arg) if (domain->regions[iregion]->match(x[i][0],x[i][1],x[i][2])) mask[i] |= bit; + // create an empty group + + } else if (strcmp(arg[1],"empty") == 0) { + + ; // nothing to do here + // style = type, molecule, id // add to group if atom matches type/molecule/id or condition -- GitLab From b3693f891b6ea6e39825ddecff1626528f5a3858 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 13 Feb 2018 16:40:50 +0100 Subject: [PATCH 065/134] different style of AtC page headers that works well with html and pdf --- doc/src/USER/atc/man_add_molecule.html | 16 +++--- doc/src/USER/atc/man_add_species.html | 16 +++--- doc/src/USER/atc/man_atom_element_map.html | 16 +++--- doc/src/USER/atc/man_atom_weight.html | 16 +++--- doc/src/USER/atc/man_atomic_charge.html | 16 +++--- doc/src/USER/atc/man_boundary.html | 16 +++--- doc/src/USER/atc/man_boundary_dynamics.html | 16 +++--- doc/src/USER/atc/man_boundary_faceset.html | 16 +++--- doc/src/USER/atc/man_boundary_integral.html | 16 +++--- .../atc/man_consistent_fe_initialization.html | 16 +++--- doc/src/USER/atc/man_contour_integral.html | 16 +++--- doc/src/USER/atc/man_control.html | 16 +++--- doc/src/USER/atc/man_control_momentum.html | 16 +++--- doc/src/USER/atc/man_control_thermal.html | 16 +++--- ...rol_thermal_correction_max_iterations.html | 16 +++--- doc/src/USER/atc/man_decomposition.html | 16 +++--- .../USER/atc/man_electron_integration.html | 16 +++--- doc/src/USER/atc/man_equilibrium_start.html | 16 +++--- doc/src/USER/atc/man_extrinsic_exchange.html | 16 +++--- doc/src/USER/atc/man_fe_md_boundary.html | 16 +++--- doc/src/USER/atc/man_fem_mesh.html | 50 +++++++++++-------- doc/src/USER/atc/man_filter_scale.html | 16 +++--- doc/src/USER/atc/man_filter_type.html | 16 +++--- doc/src/USER/atc/man_fix_atc.html | 16 +++--- doc/src/USER/atc/man_fix_flux.html | 16 +++--- doc/src/USER/atc/man_fix_nodes.html | 16 +++--- doc/src/USER/atc/man_hardy_computes.html | 16 +++--- doc/src/USER/atc/man_hardy_fields.html | 16 +++--- doc/src/USER/atc/man_hardy_gradients.html | 16 +++--- doc/src/USER/atc/man_hardy_kernel.html | 16 +++--- doc/src/USER/atc/man_hardy_on_the_fly.html | 16 +++--- doc/src/USER/atc/man_hardy_rates.html | 16 +++--- doc/src/USER/atc/man_initial.html | 16 +++--- .../USER/atc/man_internal_atom_integrate.html | 16 +++--- .../USER/atc/man_internal_element_set.html | 16 +++--- doc/src/USER/atc/man_internal_quadrature.html | 16 +++--- doc/src/USER/atc/man_kernel_function.html | 16 +++--- doc/src/USER/atc/man_localized_lambda.html | 16 +++--- doc/src/USER/atc/man_lumped_lambda_solve.html | 16 +++--- doc/src/USER/atc/man_mask_direction.html | 16 +++--- doc/src/USER/atc/man_mass_matrix.html | 16 +++--- doc/src/USER/atc/man_material.html | 16 +++--- doc/src/USER/atc/man_mesh_add_to_nodeset.html | 16 +++--- doc/src/USER/atc/man_mesh_create.html | 16 +++--- .../USER/atc/man_mesh_create_elementset.html | 16 +++--- .../USER/atc/man_mesh_create_faceset_box.html | 16 +++--- .../atc/man_mesh_create_faceset_plane.html | 16 +++--- doc/src/USER/atc/man_mesh_create_nodeset.html | 16 +++--- .../USER/atc/man_mesh_delete_elements.html | 16 +++--- .../atc/man_mesh_nodeset_to_elementset.html | 16 +++--- doc/src/USER/atc/man_mesh_output.html | 16 +++--- doc/src/USER/atc/man_mesh_quadrature.html | 16 +++--- doc/src/USER/atc/man_mesh_read.html | 16 +++--- doc/src/USER/atc/man_mesh_write.html | 16 +++--- .../atc/man_momentum_time_integration.html | 16 +++--- doc/src/USER/atc/man_output.html | 16 +++--- doc/src/USER/atc/man_output_elementset.html | 16 +++--- doc/src/USER/atc/man_output_nodeset.html | 16 +++--- doc/src/USER/atc/man_pair_interactions.html | 16 +++--- doc/src/USER/atc/man_poisson_solver.html | 16 +++--- doc/src/USER/atc/man_read_restart.html | 16 +++--- doc/src/USER/atc/man_remove_molecule.html | 16 +++--- doc/src/USER/atc/man_remove_source.html | 16 +++--- doc/src/USER/atc/man_remove_species.html | 16 +++--- .../man_reset_atomic_reference_positions.html | 16 +++--- doc/src/USER/atc/man_reset_time.html | 16 +++--- doc/src/USER/atc/man_sample_frequency.html | 16 +++--- doc/src/USER/atc/man_set.html | 16 +++--- doc/src/USER/atc/man_source.html | 16 +++--- doc/src/USER/atc/man_source_integration.html | 16 +++--- .../USER/atc/man_temperature_definition.html | 16 +++--- .../atc/man_thermal_time_integration.html | 16 +++--- doc/src/USER/atc/man_time_filter.html | 16 +++--- doc/src/USER/atc/man_track_displacement.html | 16 +++--- doc/src/USER/atc/man_unfix_flux.html | 16 +++--- doc/src/USER/atc/man_unfix_nodes.html | 16 +++--- doc/src/USER/atc/man_write_atom_weights.html | 16 +++--- doc/src/USER/atc/man_write_restart.html | 16 +++--- 78 files changed, 491 insertions(+), 791 deletions(-) diff --git a/doc/src/USER/atc/man_add_molecule.html b/doc/src/USER/atc/man_add_molecule.html index a535b871a9..8d9625e1bd 100644 --- a/doc/src/USER/atc/man_add_molecule.html +++ b/doc/src/USER/atc/man_add_molecule.html @@ -7,20 +7,16 @@ - -
    - USER-AtC Manual -
    - +
    +
    diff --git a/doc/src/USER/atc/man_add_species.html b/doc/src/USER/atc/man_add_species.html index 5166ccfa2d..9beded1b16 100644 --- a/doc/src/USER/atc/man_add_species.html +++ b/doc/src/USER/atc/man_add_species.html @@ -7,20 +7,16 @@ - -
    - USER-AtC Manual -
    - +
    +
    diff --git a/doc/src/USER/atc/man_atom_element_map.html b/doc/src/USER/atc/man_atom_element_map.html index 47ea0f20c9..6725170928 100644 --- a/doc/src/USER/atc/man_atom_element_map.html +++ b/doc/src/USER/atc/man_atom_element_map.html @@ -7,20 +7,16 @@ - -
    - USER-AtC Manual -
    - +
    +
    diff --git a/doc/src/USER/atc/man_atom_weight.html b/doc/src/USER/atc/man_atom_weight.html index 9161b54f32..28bc90fa01 100644 --- a/doc/src/USER/atc/man_atom_weight.html +++ b/doc/src/USER/atc/man_atom_weight.html @@ -7,20 +7,16 @@ - -
    - USER-AtC Manual -
    - +
    +
    diff --git a/doc/src/USER/atc/man_atomic_charge.html b/doc/src/USER/atc/man_atomic_charge.html index 3507a5598b..ef787f53ac 100644 --- a/doc/src/USER/atc/man_atomic_charge.html +++ b/doc/src/USER/atc/man_atomic_charge.html @@ -7,20 +7,16 @@ - -
    - USER-AtC Manual -
    - +
    +
    diff --git a/doc/src/USER/atc/man_boundary.html b/doc/src/USER/atc/man_boundary.html index 6694311981..61596d3b31 100644 --- a/doc/src/USER/atc/man_boundary.html +++ b/doc/src/USER/atc/man_boundary.html @@ -7,20 +7,16 @@ - -
    - USER-AtC Manual -
    - +
    +
    diff --git a/doc/src/USER/atc/man_boundary_dynamics.html b/doc/src/USER/atc/man_boundary_dynamics.html index 3a7cb141a7..40b82f3f61 100644 --- a/doc/src/USER/atc/man_boundary_dynamics.html +++ b/doc/src/USER/atc/man_boundary_dynamics.html @@ -7,20 +7,16 @@ - -
    - USER-AtC Manual -
    - +
    +
    diff --git a/doc/src/USER/atc/man_boundary_faceset.html b/doc/src/USER/atc/man_boundary_faceset.html index 2e2fce7bdb..7eb950f78e 100644 --- a/doc/src/USER/atc/man_boundary_faceset.html +++ b/doc/src/USER/atc/man_boundary_faceset.html @@ -7,20 +7,16 @@ - -
    - USER-AtC Manual -
    - +
    +
    diff --git a/doc/src/USER/atc/man_boundary_integral.html b/doc/src/USER/atc/man_boundary_integral.html index e1933a9465..0663dba176 100644 --- a/doc/src/USER/atc/man_boundary_integral.html +++ b/doc/src/USER/atc/man_boundary_integral.html @@ -7,20 +7,16 @@ - -
    - USER-AtC Manual -
    - +
    +
    diff --git a/doc/src/USER/atc/man_consistent_fe_initialization.html b/doc/src/USER/atc/man_consistent_fe_initialization.html index a74acda5e9..a731b09116 100644 --- a/doc/src/USER/atc/man_consistent_fe_initialization.html +++ b/doc/src/USER/atc/man_consistent_fe_initialization.html @@ -7,20 +7,16 @@ - -
    - USER-AtC Manual -
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    diff --git a/doc/src/USER/atc/man_contour_integral.html b/doc/src/USER/atc/man_contour_integral.html index 304b4bec66..690f0fcc98 100644 --- a/doc/src/USER/atc/man_contour_integral.html +++ b/doc/src/USER/atc/man_contour_integral.html @@ -7,20 +7,16 @@ - -
    - USER-AtC Manual -
    - +
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    diff --git a/doc/src/USER/atc/man_control.html b/doc/src/USER/atc/man_control.html index 2c42fa2d6a..900952ba0b 100644 --- a/doc/src/USER/atc/man_control.html +++ b/doc/src/USER/atc/man_control.html @@ -7,20 +7,16 @@ - -
    - USER-AtC Manual -
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    diff --git a/doc/src/USER/atc/man_control_momentum.html b/doc/src/USER/atc/man_control_momentum.html index fd9aadf1d7..8f4f486595 100644 --- a/doc/src/USER/atc/man_control_momentum.html +++ b/doc/src/USER/atc/man_control_momentum.html @@ -7,20 +7,16 @@ - -
    - USER-AtC Manual -
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    diff --git a/doc/src/USER/atc/man_control_thermal.html b/doc/src/USER/atc/man_control_thermal.html index b6af089baf..eab186f715 100644 --- a/doc/src/USER/atc/man_control_thermal.html +++ b/doc/src/USER/atc/man_control_thermal.html @@ -7,20 +7,16 @@ - -
    - USER-AtC Manual -
    - +
    +
    diff --git a/doc/src/USER/atc/man_control_thermal_correction_max_iterations.html b/doc/src/USER/atc/man_control_thermal_correction_max_iterations.html index 2a939d1693..a337a495e0 100644 --- a/doc/src/USER/atc/man_control_thermal_correction_max_iterations.html +++ b/doc/src/USER/atc/man_control_thermal_correction_max_iterations.html @@ -7,20 +7,16 @@ - -
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    diff --git a/doc/src/USER/atc/man_decomposition.html b/doc/src/USER/atc/man_decomposition.html index fd8986b19d..d54a201034 100644 --- a/doc/src/USER/atc/man_decomposition.html +++ b/doc/src/USER/atc/man_decomposition.html @@ -7,20 +7,16 @@ - -
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    diff --git a/doc/src/USER/atc/man_electron_integration.html b/doc/src/USER/atc/man_electron_integration.html index ab00b5d45f..ab454c16d2 100644 --- a/doc/src/USER/atc/man_electron_integration.html +++ b/doc/src/USER/atc/man_electron_integration.html @@ -7,20 +7,16 @@ - -
    - USER-AtC Manual -
    - +
    +
    diff --git a/doc/src/USER/atc/man_equilibrium_start.html b/doc/src/USER/atc/man_equilibrium_start.html index ba19dbf53a..d01253c4b3 100644 --- a/doc/src/USER/atc/man_equilibrium_start.html +++ b/doc/src/USER/atc/man_equilibrium_start.html @@ -7,20 +7,16 @@ - -
    - USER-AtC Manual -
    - +
    +
    diff --git a/doc/src/USER/atc/man_extrinsic_exchange.html b/doc/src/USER/atc/man_extrinsic_exchange.html index 5b3b4315e1..4f1f5962d9 100644 --- a/doc/src/USER/atc/man_extrinsic_exchange.html +++ b/doc/src/USER/atc/man_extrinsic_exchange.html @@ -7,20 +7,16 @@ - -
    - USER-AtC Manual -
    - +
    +
    diff --git a/doc/src/USER/atc/man_fe_md_boundary.html b/doc/src/USER/atc/man_fe_md_boundary.html index aa1b6f6bb3..e517dd4855 100644 --- a/doc/src/USER/atc/man_fe_md_boundary.html +++ b/doc/src/USER/atc/man_fe_md_boundary.html @@ -7,20 +7,16 @@ - -
    - USER-AtC Manual -
    - +
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    diff --git a/doc/src/USER/atc/man_fem_mesh.html b/doc/src/USER/atc/man_fem_mesh.html index 3b6f0ddc34..b8ba584816 100644 --- a/doc/src/USER/atc/man_fem_mesh.html +++ b/doc/src/USER/atc/man_fem_mesh.html @@ -1,37 +1,45 @@ - - + + + + ATC: fix_modify AtC fem create mesh - - -
    - Website + + + + +
    + LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     Commands -
    -
    - USER-AtC Manual -
    - +
    -

    fix_modify AtC fem create mesh

    + + +
    + +

    fix_modify AtC fem create mesh

    syntax

    fix_modify AtC fem create mesh <nx> <ny> <nz> <region-id> <f|p> <f|p> <f|p>
    • nx ny nz = number of elements in x, y, z
    • region-id = id of region that is to be meshed
    • f p p = perioidicity flags for x, y, z
    -

    +

    examples

    - fix_modify AtC fem create mesh 10 1 1 feRegion p p p

    +

    fix_modify AtC fem create mesh 10 1 1 feRegion p p p
    +

    +

    description

    -Creates a uniform mesh in a rectangular region

    +

    Creates a uniform mesh in a rectangular region

    +

    restrictions

    -creates only uniform rectangular grids in a rectangular region

    +

    creates only uniform rectangular grids in a rectangular region

    +

    related

    -

    +

    default

    -none
    Generated on Mon Aug 17 09:35:16 2009 for ATC by  +none +
    Generated on Mon Aug 17 09:35:16 2009 for ATC by  doxygen 1.3.9.1
    diff --git a/doc/src/USER/atc/man_filter_scale.html b/doc/src/USER/atc/man_filter_scale.html index 68eb5ef370..7a871f5c81 100644 --- a/doc/src/USER/atc/man_filter_scale.html +++ b/doc/src/USER/atc/man_filter_scale.html @@ -7,20 +7,16 @@ - -
    - USER-AtC Manual -
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    -- GitLab From 69f813b22ec3d8b08035454980c2643f640fccdb Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 13 Feb 2018 16:41:23 +0100 Subject: [PATCH 066/134] fix up formatting of tutorials for PDF manual --- doc/Makefile | 2 +- doc/src/lammps.book | 1 + doc/src/lammps_tutorials.txt | 6 ++++ doc/src/tutorial_pylammps.txt | 52 +++++++++++++++++------------------ 4 files changed, 34 insertions(+), 27 deletions(-) create mode 100644 doc/src/lammps_tutorials.txt diff --git a/doc/Makefile b/doc/Makefile index b10b15d057..6e6f36a378 100644 --- a/doc/Makefile +++ b/doc/Makefile @@ -21,7 +21,7 @@ HAS_VIRTUALENV = YES endif SPHINXEXTRA = -j $(shell $(PYTHON) -c 'import multiprocessing;print(multiprocessing.cpu_count())') -SOURCES=$(filter-out src/lammps_commands.txt,$(wildcard src/*.txt)) +SOURCES=$(filter-out src/lammps_commands.txt src/lammps_tutorials.txt,$(wildcard src/*.txt)) OBJECTS=$(SOURCES:src/%.txt=$(RSTDIR)/%.rst) .PHONY: help clean-all clean epub html pdf old venv spelling anchor_check diff --git a/doc/src/lammps.book b/doc/src/lammps.book index 400018d248..878e4ad355 100644 --- a/doc/src/lammps.book +++ b/doc/src/lammps.book @@ -20,6 +20,7 @@ Section_python.html Section_errors.html Section_history.html +lammps_tutorials.html tutorial_bash_on_windows.html tutorial_drude.html tutorial_github.html diff --git a/doc/src/lammps_tutorials.txt b/doc/src/lammps_tutorials.txt new file mode 100644 index 0000000000..5ceda65b60 --- /dev/null +++ b/doc/src/lammps_tutorials.txt @@ -0,0 +1,6 @@ + +Tutorials :h2 + +The following pages contain some in-depth tutorials for +selected topics, that did not fit into any other place +in the manual. diff --git a/doc/src/tutorial_pylammps.txt b/doc/src/tutorial_pylammps.txt index 52eb6415db..11cddb3cbf 100644 --- a/doc/src/tutorial_pylammps.txt +++ b/doc/src/tutorial_pylammps.txt @@ -6,14 +6,14 @@ :line -PyLammps Tutorial :h1 +PyLammps Tutorial :h3 -Overview :h2 +Overview :h4 PyLammps is a Python wrapper class which can be created on its own or use an existing lammps Python object. It creates a simpler, Python-like interface to @@ -23,16 +23,16 @@ C++ code implementation. Finally, the IPyLammps wrapper builds on top of PyLammps and adds some additional features for IPython integration into IPython notebooks, e.g. for embedded visualization output from dump/image. -Comparison of lammps and PyLammps interfaces :h3 +Comparison of lammps and PyLammps interfaces :h5 -lammps.lammps :h4 +lammps.lammps :h6 uses C-Types direct memory access to native C++ data provides functions to send and receive data to LAMMPS requires knowledge of how LAMMPS internally works (C pointers, etc) :ul -lammps.PyLammps :h4 +lammps.PyLammps :h6 higher-level abstraction built on top of original C-Types interface manipulation of Python objects @@ -41,11 +41,11 @@ shorter, more concise Python better IPython integration, designed for quick prototyping :ul -Quick Start :h2 +Quick Start :h4 -System-wide Installation :h3 +System-wide Installation :h5 -Step 1: Building LAMMPS as a shared library :h4 +Step 1: Building LAMMPS as a shared library :h6 To use LAMMPS inside of Python it has to be compiled as shared library. This library is then loaded by the Python interface. In this example we enable the @@ -60,7 +60,7 @@ make yes-MOLECULE :pre # compile shared library using Makefile make mpi mode=shlib LMP_INC="-DLAMMPS_PNG -DLAMMPS_JPEG -DLAMMPS_FFMPEG -DLAMMPS_EXCEPTIONS" JPG_LIB="-lpng -ljpeg" :pre -Step 2: Installing the LAMMPS Python package :h4 +Step 2: Installing the LAMMPS Python package :h6 PyLammps is part of the lammps Python package. To install it simply install that package into your current Python installation. @@ -71,12 +71,12 @@ python install.py :pre NOTE: Recompiling the shared library requires reinstalling the Python package -Installation inside of a virtualenv :h3 +Installation inside of a virtualenv :h5 You can use virtualenv to create a custom Python environment specifically tuned for your workflow. -Benefits of using a virtualenv :h4 +Benefits of using a virtualenv :h6 isolation of your system Python installation from your development installation installation can happen in your user directory without root access (useful for HPC clusters) @@ -87,7 +87,7 @@ you can even install specific old versions of a package if necessary :ul apt-get install python-virtualenv :pre -Creating a virtualenv with lammps installed :h4 +Creating a virtualenv with lammps installed :h6 # create virtualenv name 'testing' :pre @@ -107,7 +107,7 @@ source testing/bin/activate :pre (testing) deactivate :pre -Creating a new instance of PyLammps :h2 +Creating a new instance of PyLammps :h4 To create a PyLammps object you need to first import the class from the lammps module. By using the default constructor, a new {lammps} instance is created. @@ -121,7 +121,7 @@ from lammps import lammps, PyLammps lmp = lammps() L = PyLammps(ptr=lmp) :pre -Commands :h2 +Commands :h4 Sending a LAMMPS command with the existing library interfaces is done using the command method of the lammps object instance. @@ -155,7 +155,7 @@ them automatically to a final command string. L.region("box block", xlo, xhi, ylo, yhi, zlo, zhi) :pre -System state :h2 +System state :h4 In addition to dispatching commands directly through the PyLammps object, it also provides several properties which allow you to query the system state. @@ -208,7 +208,7 @@ List of groups present in the current system :dd :dle -Working with LAMMPS variables :h2 +Working with LAMMPS variables :h4 LAMMPS variables can be both defined and accessed via the PyLammps interface. @@ -229,7 +229,7 @@ property of this object. print(a.value) a.value = 4 :pre -Retrieving the value of an arbitrary LAMMPS expressions :h2 +Retrieving the value of an arbitrary LAMMPS expressions :h4 LAMMPS expressions can be immediately evaluated by using the eval method. The passed string parameter can be any expression containing global thermo values, @@ -240,7 +240,7 @@ result = L.eval("pe") # potential energy :pre result = L.eval("v_t/2.0") :pre -Accessing atom data :h2 +Accessing atom data :h4 All atoms in the current simulation can be accessed by using the L.atoms list. Each element of this list is an object which exposes its properties (id, type, @@ -263,7 +263,7 @@ L.atoms\[0\].position = (1.0, 0.0) :pre # set position in 3D simulation L.atoms\[0\].position = (1.0, 0.0, 1.) :pre -Evaluating thermo data :h2 +Evaluating thermo data :h4 Each simulation run usually produces thermo output based on system state, computes, fixes or variables. The trajectories of these values can be queried @@ -291,7 +291,7 @@ steps = L.runs\[0\].step ke = L.runs\[0\].ke plt.plot(steps, ke) :pre -Error handling with PyLammps :h2 +Error handling with PyLammps :h4 Compiling the shared library with C++ exception support provides a better error handling experience. Without exceptions the LAMMPS code will terminate the @@ -304,7 +304,7 @@ current LAMMPS process is in an illegal state and must be terminated. It is advised to save your data and terminate the Python instance as quickly as possible. -Using PyLammps in IPython notebooks and Jupyter :h2 +Using PyLammps in IPython notebooks and Jupyter :h4 If the LAMMPS Python package is installed for the same Python interpreter as IPython, you can use PyLammps directly inside of an IPython notebook inside of @@ -320,7 +320,7 @@ Python environment (this assumes you followed the Quick Start instructions): jupyter notebook :pre -IPyLammps Examples :h2 +IPyLammps Examples :h4 Examples of IPython notebooks can be found in the python/examples/pylammps subdirectory. To open these notebooks launch {jupyter notebook} inside this @@ -328,7 +328,7 @@ directory and navigate to one of them. If you compiled and installed a LAMMPS shared library with exceptions, PNG, JPEG and FFMPEG support you should be able to rerun all of these notebooks. -Validating a dihedral potential :h3 +Validating a dihedral potential :h5 This example showcases how an IPython Notebook can be used to compare a simple LAMMPS simulation of a harmonic dihedral potential to its analytical solution. @@ -353,7 +353,7 @@ plot inside the IPython notebook. :c,image(JPG/pylammps_dihedral.jpg) -Running a Monte Carlo relaxation :h3 +Running a Monte Carlo relaxation :h5 This second example shows how to use PyLammps to create a 2D Monte Carlo Relaxation simulation, computing and plotting energy terms and even embedding video output. @@ -424,7 +424,7 @@ The energies of each iteration are collected in a Python list and finally plotte The IPython notebook also shows how to use dump commands and embed video files inside of the IPython notebook. -Using PyLammps and mpi4py (Experimental) :h2 +Using PyLammps and mpi4py (Experimental) :h4 PyLammps can be run in parallel using mpi4py. This python package can be installed using @@ -451,7 +451,7 @@ mpirun -np 4 python melt.py :pre IMPORTANT NOTE: Any command must be executed by all MPI processes. However, evaluations and querying the system state is only available on rank 0. -Feedback and Contributing :h2 +Feedback and Contributing :h4 If you find this Python interface useful, please feel free to provide feedback and ideas on how to improve it to Richard Berger (richard.berger@temple.edu). We also -- GitLab From 4210abfc795fdbefc6ea61b6eb2cc5e1476ad96a Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 13 Feb 2018 18:15:17 +0100 Subject: [PATCH 067/134] bugifx for using compute chunk/atom with compress via rerun or right at the beginning of a run --- src/compute_chunk_atom.cpp | 7 ++++--- 1 file changed, 4 insertions(+), 3 deletions(-) diff --git a/src/compute_chunk_atom.cpp b/src/compute_chunk_atom.cpp index dcfd2ff131..aa1210caad 100644 --- a/src/compute_chunk_atom.cpp +++ b/src/compute_chunk_atom.cpp @@ -712,13 +712,14 @@ void ComputeChunkAtom::compute_ichunk() return; } - invoked_ichunk = update->ntimestep; - // assign chunk IDs to atoms // will exclude atoms not in group or in optional region // already invoked if this is same timestep as last setup_chunks() + // however, when between runs or using rerun, we need it again. - if (update->ntimestep > invoked_setup) assign_chunk_ids(); + if ((update->ntimestep > invoked_setup) || (invoked_ichunk < 0)) assign_chunk_ids(); + + invoked_ichunk = update->ntimestep; // compress chunk IDs via hash of the original uncompressed IDs // also apply discard rule except for binning styles which already did -- GitLab From 2aa693c46c32af56f167f315e6e0bdcbc09f40ce Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 15 Feb 2018 05:06:54 -0500 Subject: [PATCH 068/134] update authors list and packages from http://lammps.sandia.gov/authors.html --- doc/src/Section_intro.txt | 17 +++++++++++------ 1 file changed, 11 insertions(+), 6 deletions(-) diff --git a/doc/src/Section_intro.txt b/doc/src/Section_intro.txt index bfb6ef3901..604df6c1ae 100644 --- a/doc/src/Section_intro.txt +++ b/doc/src/Section_intro.txt @@ -507,11 +507,15 @@ we'll be pleased to add them to the "Movies"_http://lammps.sandia.gov/movies.html pages of the LAMMPS WWW site. -The core group of LAMMPS developers is at Sandia National Labs: +The primary LAMMPS developers are at Sandia National Labs and Temple University: Steve Plimpton, sjplimp at sandia.gov Aidan Thompson, athomps at sandia.gov -Paul Crozier, pscrozi at sandia.gov :ul +Stan Moore, stamoor at sandia.gov +Axel Kohlmeyer, akohlmey at gmail.com :ul + +Past primary developers include Paul Crozier and Mark Stevens, +both at Sandia, and Ray Shan, now at Materials Design. The following folks are responsible for significant contributions to the code, or other aspects of the LAMMPS development effort. Many of @@ -519,19 +523,20 @@ the packages they have written are somewhat unique to LAMMPS and the code would not be as general-purpose as it is without their expertise and efforts. -Axel Kohlmeyer (Temple U), akohlmey at gmail.com, SVN and Git repositories, indefatigable mail list responder, USER-CGSDK and USER-OMP packages +Axel Kohlmeyer (Temple U), akohlmey at gmail.com, SVN and Git repositories, indefatigable mail list responder, USER-CGSDK, USER-OMP, USER-COLVARS, USER-MOLFILE, USER-QMMM, USER-TALLY, and COMPRESS packages Roy Pollock (LLNL), Ewald and PPPM solvers -Mike Brown (ORNL), brownw at ornl.gov, GPU package +Mike Brown (ORNL), brownw at ornl.gov, GPU and USER-INTEL package Greg Wagner (Sandia), gjwagne at sandia.gov, MEAM package for MEAM potential Mike Parks (Sandia), mlparks at sandia.gov, PERI package for Peridynamics Rudra Mukherjee (JPL), Rudranarayan.M.Mukherjee at jpl.nasa.gov, POEMS package for articulated rigid body motion Reese Jones (Sandia) and collaborators, rjones at sandia.gov, USER-ATC package for atom/continuum coupling Ilya Valuev (JIHT), valuev at physik.hu-berlin.de, USER-AWPMD package for wave-packet MD -Christian Trott (U Tech Ilmenau), christian.trott at tu-ilmenau.de, USER-CUDA package +Christian Trott (U Tech Ilmenau), christian.trott at tu-ilmenau.de, USER-CUDA and KOKKOS packages Andres Jaramillo-Botero (Caltech), ajaramil at wag.caltech.edu, USER-EFF package for electron force field Christoph Kloss (JKU), Christoph.Kloss at jku.at, USER-LIGGGHTS package for granular models and granular/fluid coupling Metin Aktulga (LBL), hmaktulga at lbl.gov, USER-REAXC package for C version of ReaxFF -Georg Gunzenmuller (EMI), georg.ganzenmueller at emi.fhg.de, USER-SPH package :ul +Georg Gunzenmuller (EMI), georg.ganzenmueller at emi.fhg.de, USER-SMD and USER-SPH packages +Colin Denniston (U Western Ontario), cdennist at uwo.ca, USER-LB package :ul As discussed in "Section 13"_Section_history.html, LAMMPS originated as a cooperative project between DOE labs and industrial -- GitLab From f8daea5f3e371caa983883185fb426b98346305c Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 15 Feb 2018 05:13:59 -0500 Subject: [PATCH 069/134] make dihedrals and impropers header output consistent with bonds and angles --- src/write_data.cpp | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/write_data.cpp b/src/write_data.cpp index bf00249e51..7c8838628e 100644 --- a/src/write_data.cpp +++ b/src/write_data.cpp @@ -243,11 +243,11 @@ void WriteData::header() fprintf(fp,"%d angle types\n",atom->nangletypes); } if (atom->ndihedrals || atom->ndihedraltypes) { - fprintf(fp,BIGINT_FORMAT " dihedrals\n",atom->ndihedrals); + fprintf(fp,BIGINT_FORMAT " dihedrals\n",ndihedrals); fprintf(fp,"%d dihedral types\n",atom->ndihedraltypes); } if (atom->nimpropers || atom->nimpropertypes) { - fprintf(fp,BIGINT_FORMAT " impropers\n",atom->nimpropers); + fprintf(fp,BIGINT_FORMAT " impropers\n",nimpropers); fprintf(fp,"%d improper types\n",atom->nimpropertypes); } } -- GitLab From 2c4287630dedd0dcb108d79cb7ebd606b64dbf5a Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 15 Feb 2018 05:17:15 -0500 Subject: [PATCH 070/134] allow dynamics groups for fix nve/limit and fix temp/rescale --- src/fix_nve_limit.cpp | 1 + src/fix_temp_rescale.cpp | 1 + 2 files changed, 2 insertions(+) diff --git a/src/fix_nve_limit.cpp b/src/fix_nve_limit.cpp index 966fcfbb09..6f85d107f1 100644 --- a/src/fix_nve_limit.cpp +++ b/src/fix_nve_limit.cpp @@ -38,6 +38,7 @@ FixNVELimit::FixNVELimit(LAMMPS *lmp, int narg, char **arg) : scalar_flag = 1; global_freq = 1; extscalar = 1; + dynamic_group_allow = 1; xlimit = force->numeric(FLERR,arg[3]); diff --git a/src/fix_temp_rescale.cpp b/src/fix_temp_rescale.cpp index fe52a31788..52e2da7b3d 100644 --- a/src/fix_temp_rescale.cpp +++ b/src/fix_temp_rescale.cpp @@ -48,6 +48,7 @@ FixTempRescale::FixTempRescale(LAMMPS *lmp, int narg, char **arg) : scalar_flag = 1; global_freq = nevery; extscalar = 1; + dynamic_group_allow = 1; tstr = NULL; if (strstr(arg[4],"v_") == arg[4]) { -- GitLab From a30ede80a658624727e90d1aa413c5a1ad39d1d4 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 15 Feb 2018 12:12:19 +0100 Subject: [PATCH 071/134] avoid triggering misformatting of manual overview table with txt2html --- doc/src/Manual.txt | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/doc/src/Manual.txt b/doc/src/Manual.txt index 127ff0dfa4..a40da29c62 100644 --- a/doc/src/Manual.txt +++ b/doc/src/Manual.txt @@ -176,11 +176,11 @@ END_RST --> 5.1 "Measuring performance"_acc_1 :ulb,b 5.2 "Algorithms and code options to boost performace"_acc_2 :b 5.3 "Accelerator packages with optimized styles"_acc_3 :b - 5.3.1 "GPU package"_accelerate_gpu.html :ulb,b + 5.3.1 "GPU package"_accelerate_gpu.html :b 5.3.2 "USER-INTEL package"_accelerate_intel.html :b 5.3.3 "KOKKOS package"_accelerate_kokkos.html :b 5.3.4 "USER-OMP package"_accelerate_omp.html :b - 5.3.5 "OPT package"_accelerate_opt.html :ule,b + 5.3.5 "OPT package"_accelerate_opt.html :b 5.4 "Comparison of various accelerator packages"_acc_4 :ule,b "How-to discussions"_Section_howto.html :l 6.1 "Restarting a simulation"_howto_1 :ulb,b -- GitLab From b220b647d46b458d67ef8a5a36f0fca9d5772f57 Mon Sep 17 00:00:00 2001 From: Evangelos Voyiatzis Date: Fri, 16 Feb 2018 10:49:08 +0100 Subject: [PATCH 072/134] Update error.cpp MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit When compiling with g++ (GCC) 4.4.7 20120313 (Red Hat 4.4.7-18) an error occurs: error.cpp: In member function ‘void Error::generate_error(unsigned int, std::string, std::string)’: error.cpp:146: error: ‘exit’ was not declared in this scope The fix is to include the #include where the exit() function is decleared in the error.cpp file --- tools/pymol_asphere/src/error.cpp | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/tools/pymol_asphere/src/error.cpp b/tools/pymol_asphere/src/error.cpp index 0bbd090566..9491ca04a4 100644 --- a/tools/pymol_asphere/src/error.cpp +++ b/tools/pymol_asphere/src/error.cpp @@ -13,7 +13,8 @@ #include "error.h" #include - +#include + Notice::Notice() { nullout=new ostream(NULL); noteout=&cout; -- GitLab From a641e40e79621e8ebb96b8fd38ae9b3a3fde3bd6 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 16 Feb 2018 14:11:58 +0100 Subject: [PATCH 073/134] use Error::message() instead of Error::warning() to report whether coulomb tables are used or not --- src/kspace.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/kspace.cpp b/src/kspace.cpp index c2113cdf76..1ce69ac818 100644 --- a/src/kspace.cpp +++ b/src/kspace.cpp @@ -318,7 +318,7 @@ double KSpace::estimate_table_accuracy(double q2_over_sqrt, double spr) sprintf(str,"Using %d-bit tables for long-range coulomb",nctb); else sprintf(str,"Using polynomial approximation for long-range coulomb"); - error->warning(FLERR,str); + error->message(FLERR,str); } if (nctb) { -- GitLab From c4ea2f2b34f4a0a8f107e4902d1c1134abe80a46 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 16 Feb 2018 14:24:33 +0100 Subject: [PATCH 074/134] update long-range coulomb message formatting, so it fits better into other kspace output --- src/kspace.cpp | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/kspace.cpp b/src/kspace.cpp index 1ce69ac818..07e117e162 100644 --- a/src/kspace.cpp +++ b/src/kspace.cpp @@ -315,9 +315,9 @@ double KSpace::estimate_table_accuracy(double q2_over_sqrt, double spr) if (comm->me == 0) { char str[128]; if (nctb) - sprintf(str,"Using %d-bit tables for long-range coulomb",nctb); + sprintf(str," using %d-bit tables for long-range coulomb",nctb); else - sprintf(str,"Using polynomial approximation for long-range coulomb"); + sprintf(str," using polynomial approximation for long-range coulomb"); error->message(FLERR,str); } -- GitLab From c864e55adb71eb91fe881165a6fa7c326a283564 Mon Sep 17 00:00:00 2001 From: vishalkenchan Date: Sun, 18 Feb 2018 14:20:59 +0100 Subject: [PATCH 075/134] Lennard-Jones potential with Coulomb interactions accounted through Wolf summations --- doc/src/pair_lj.txt | 27 ++ src/pair_lj_cut_coul_wolf.cpp | 473 ++++++++++++++++++++++++++++++++++ src/pair_lj_cut_coul_wolf.h | 76 ++++++ 3 files changed, 576 insertions(+) create mode 100644 src/pair_lj_cut_coul_wolf.cpp create mode 100644 src/pair_lj_cut_coul_wolf.h diff --git a/doc/src/pair_lj.txt b/doc/src/pair_lj.txt index 058d54fb59..1f3805643a 100644 --- a/doc/src/pair_lj.txt +++ b/doc/src/pair_lj.txt @@ -32,6 +32,7 @@ pair_style lj/cut/coul/long/omp command :h3 pair_style lj/cut/coul/msm command :h3 pair_style lj/cut/coul/msm/gpu command :h3 pair_style lj/cut/coul/msm/omp command :h3 +pair_style lj/cut/coul/wolf command :h3 pair_style lj/cut/tip4p/cut command :h3 pair_style lj/cut/tip4p/cut/omp command :h3 pair_style lj/cut/tip4p/long command :h3 @@ -63,6 +64,10 @@ args = list of arguments for a particular style :ul {lj/cut/coul/msm} args = cutoff (cutoff2) cutoff = global cutoff for LJ (and Coulombic if only 1 arg) (distance units) cutoff2 = global cutoff for Coulombic (optional) (distance units) + {lj/cut/coul/wolf} args = alpha cutoff (cutoff2) + alpha = damping parameter (inverse distance units) + cutoff = global cutoff for LJ (and Coulombic if only 2 arg) (distance units) + cutoff2 = global cutoff for Coulombic (optional) (distance units) {lj/cut/tip4p/cut} args = otype htype btype atype qdist cutoff (cutoff2) otype,htype = atom types for TIP4P O and H btype,atype = bond and angle types for TIP4P waters @@ -115,6 +120,10 @@ pair_style lj/cut/tip4p/cut 1 2 7 8 0.15 12.0 10.0 pair_coeff * * 100.0 3.0 pair_coeff 1 1 100.0 3.5 9.0 :pre +pair_style lj/cut/coul/wolf 0.2 5. 10.0 +pair_coeff * * 1.0 1.0 +pair_coeff 1 1 1.0 1.0 2.5 :pre + pair_style lj/cut/tip4p/long 1 2 7 8 0.15 12.0 pair_style lj/cut/tip4p/long 1 2 7 8 0.15 12.0 10.0 pair_coeff * * 100.0 3.0 @@ -179,6 +188,24 @@ that a term is added for the "core/shell model"_Section_howto.html#howto_25 to allow charges on core and shell particles to be separated by r = 0.0. +Style {coul/wolf} adds a Coulombic pairwise interaction via the Wolf +summation method, described in "Wolf"_#Wolf1, given by: + +:c,image(Eqs/pair_coul_wolf.jpg) + +where {alpha} is the damping parameter, and erfc() is the +complementary error-function terms. This potential +is essentially a short-range, spherically-truncated, +charge-neutralized, shifted, pairwise {1/r} summation. With a +manipulation of adding and subtracting a self term (for i = j) to the +first and second term on the right-hand-side, respectively, and a +small enough {alpha} damping parameter, the second term shrinks and +the potential becomes a rapidly-converging real-space summation. With +a long enough cutoff and small enough alpha parameter, the energy and +forces calculated by the Wolf summation method approach those of the +Ewald sum. So it is a means of getting effective long-range +interactions with a short-range potential. + Styles {lj/cut/tip4p/cut} and {lj/cut/tip4p/long} implement the TIP4P water model of "(Jorgensen)"_#Jorgensen2, which introduces a massless site located a short distance away from the oxygen atom along the diff --git a/src/pair_lj_cut_coul_wolf.cpp b/src/pair_lj_cut_coul_wolf.cpp new file mode 100644 index 0000000000..538c5499a8 --- /dev/null +++ b/src/pair_lj_cut_coul_wolf.cpp @@ -0,0 +1,473 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Vishal Boddu (FAU) +------------------------------------------------------------------------- */ + +#include +#include +#include +#include +#include "pair_lj_cut_coul_wolf.h" +#include "atom.h" +#include "comm.h" +#include "force.h" +#include "neighbor.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "update.h" +#include "integrate.h" +#include "respa.h" +#include "math_const.h" +#include "memory.h" +#include "error.h" + +using namespace LAMMPS_NS; +using namespace MathConst; + +/* ---------------------------------------------------------------------- */ + +PairLJCutCoulWolf::PairLJCutCoulWolf(LAMMPS *lmp) : Pair(lmp) +{ + single_enable = 0; // NOTE: single() method is not implemented + respa_enable = 1; + writedata = 1; +} + +/* ---------------------------------------------------------------------- */ + +PairLJCutCoulWolf::~PairLJCutCoulWolf() +{ + if (allocated) { + memory->destroy(setflag); + memory->destroy(cutsq); + + memory->destroy(cut_lj); + memory->destroy(cut_ljsq); + memory->destroy(epsilon); + memory->destroy(sigma); + memory->destroy(lj1); + memory->destroy(lj2); + memory->destroy(lj3); + memory->destroy(lj4); + memory->destroy(offset); + } +} + +/* ---------------------------------------------------------------------- */ + +void PairLJCutCoulWolf::compute(int eflag, int vflag) +{ + int i,j,ii,jj,inum,jnum,itype,jtype; + double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul,fpair; + double rsq,r2inv,r6inv,forcelj,factor_lj,forcecoul,factor_coul; + double prefactor; + double r; + int *ilist,*jlist,*numneigh,**firstneigh; + double erfcc,erfcd,v_sh,dvdrr,e_self,e_shift,f_shift,qisq; + + evdwl = 0.0; + ecoul = 0.0; + if (eflag || vflag) ev_setup(eflag,vflag); + else evflag = vflag_fdotr = 0; + + double **x = atom->x; + double **f = atom->f; + double *q = atom->q; + int *type = atom->type; + int nlocal = atom->nlocal; + double *special_lj = force->special_lj; + double *special_coul = force->special_coul; + int newton_pair = force->newton_pair; + double qqrd2e = force->qqrd2e; + + // self and shifted Coulombic energy + + e_self = v_sh = 0.0; + e_shift = erfc(alf*cut_coul)/cut_coul; + f_shift = -(e_shift+ 2.0*alf/MY_PIS * exp(-alf*alf*cut_coul*cut_coul)) / + cut_coul; + + inum = list->inum; + ilist = list->ilist; + numneigh = list->numneigh; + firstneigh = list->firstneigh; + + // loop over neighbors of my atoms + + for (ii = 0; ii < inum; ii++) { + i = ilist[ii]; + qtmp = q[i]; + xtmp = x[i][0]; + ytmp = x[i][1]; + ztmp = x[i][2]; + itype = type[i]; + jlist = firstneigh[i]; + jnum = numneigh[i]; + + qisq = qtmp*qtmp; + e_self = -(e_shift/2.0 + alf/MY_PIS) * qisq*qqrd2e; + if (eflag) ev_tally(i,i,nlocal,0,0.0,e_self,0.0,0.0,0.0,0.0); + + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + factor_lj = special_lj[sbmask(j)]; + factor_coul = special_coul[sbmask(j)]; + j &= NEIGHMASK; + + delx = xtmp - x[j][0]; + dely = ytmp - x[j][1]; + delz = ztmp - x[j][2]; + rsq = delx*delx + dely*dely + delz*delz; + jtype = type[j]; + + if (rsq < cutsq[itype][jtype]) { + r2inv = 1.0/rsq; + + if (rsq < cut_coulsq) { + r = sqrt(rsq); + prefactor = qqrd2e*qtmp*q[j]/r; + erfcc = erfc(alf*r); + erfcd = exp(-alf*alf*r*r); + v_sh = (erfcc - e_shift*r) * prefactor; + dvdrr = (erfcc/rsq + 2.0*alf/MY_PIS * erfcd/r) + f_shift; + forcecoul = dvdrr*rsq*prefactor; + if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*prefactor; + } else forcecoul = 0.0; + + if (rsq < cut_ljsq[itype][jtype]) { + r6inv = r2inv*r2inv*r2inv; + forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]); + } else forcelj = 0.0; + + fpair = (forcecoul + factor_lj*forcelj) * r2inv; + + f[i][0] += delx*fpair; + f[i][1] += dely*fpair; + f[i][2] += delz*fpair; + if (newton_pair || j < nlocal) { + f[j][0] -= delx*fpair; + f[j][1] -= dely*fpair; + f[j][2] -= delz*fpair; + } + + if (eflag) { + if (rsq < cut_ljsq[itype][jtype]) { + evdwl = r6inv*(lj3[itype][jtype]*r6inv-lj4[itype][jtype]) - + offset[itype][jtype]; + evdwl *= factor_lj; + } else evdwl = 0.0; + if (rsq < cut_coulsq) { + ecoul = v_sh; + if (factor_coul < 1.0) ecoul -= (1.0-factor_coul)*prefactor; + } else ecoul = 0.0; + } + + if (evflag) ev_tally(i,j,nlocal,newton_pair, + evdwl,ecoul,fpair,delx,dely,delz); + } + } + } + + if (vflag_fdotr) virial_fdotr_compute(); +} + +/* ---------------------------------------------------------------------- + allocate all arrays +------------------------------------------------------------------------- */ + +void PairLJCutCoulWolf::allocate() +{ + allocated = 1; + int n = atom->ntypes; + + memory->create(setflag,n+1,n+1,"pair:setflag"); + for (int i = 1; i <= n; i++) + for (int j = i; j <= n; j++) + setflag[i][j] = 0; + + memory->create(cutsq,n+1,n+1,"pair:cutsq"); + memory->create(cut_lj,n+1,n+1,"pair:cut"); + memory->create(cut_ljsq,n+1,n+1,"pair:cut_ljsq"); + memory->create(epsilon,n+1,n+1,"pair:epsilon"); + memory->create(sigma,n+1,n+1,"pair:sigma"); + memory->create(lj1,n+1,n+1,"pair:lj1"); + memory->create(lj2,n+1,n+1,"pair:lj2"); + memory->create(lj3,n+1,n+1,"pair:lj3"); + memory->create(lj4,n+1,n+1,"pair:lj4"); + memory->create(offset,n+1,n+1,"pair:offset"); +} + +/* ---------------------------------------------------------------------- + global settings +------------------------------------------------------------------------- */ + +void PairLJCutCoulWolf::settings(int narg, char **arg) +{ + if (narg < 2 || narg > 3) error->all(FLERR,"Illegal pair_style command"); + + alf = force->numeric(FLERR,arg[0]); + cut_lj_global = force->numeric(FLERR,arg[1]); + if (narg == 2) cut_coul = cut_lj_global; + + if (allocated) { + int i,j; + for (i = 1; i <= atom->ntypes; i++) + for (j = i; j <= atom->ntypes; j++) + if (setflag[i][j]) cut_lj[i][j] = cut_lj_global; + } +} + +/* ---------------------------------------------------------------------- + set coeffs for one or more type pairs +------------------------------------------------------------------------- */ + +void PairLJCutCoulWolf::coeff(int narg, char **arg) +{ + if (narg < 4 || narg > 5) + error->all(FLERR,"Incorrect args for pair coefficients"); + if (!allocated) allocate(); + + int ilo,ihi,jlo,jhi; + force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi); + force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi); + + double epsilon_one = force->numeric(FLERR,arg[2]); + double sigma_one = force->numeric(FLERR,arg[3]); + + double cut_lj_one = cut_lj_global; + if (narg == 5) cut_lj_one = force->numeric(FLERR,arg[4]); + + int count = 0; + for (int i = ilo; i <= ihi; i++) { + for (int j = MAX(jlo,i); j <= jhi; j++) { + epsilon[i][j] = epsilon_one; + sigma[i][j] = sigma_one; + cut_lj[i][j] = cut_lj_one; + setflag[i][j] = 1; + count++; + } + } + + if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients"); +} + +/* ---------------------------------------------------------------------- + init specific to this pair style +------------------------------------------------------------------------- */ + +void PairLJCutCoulWolf::init_style() +{ + if (!atom->q_flag) + error->all(FLERR,"Pair style lj/cut/coul/wolf requires atom attribute q"); + + cut_coulsq = cut_coul * cut_coul; + + // request regular or rRESPA neighbor list + + int irequest; + int respa = 0; + + if (update->whichflag == 1 && strstr(update->integrate_style,"respa")) { + if (((Respa *) update->integrate)->level_inner >= 0) respa = 1; + if (((Respa *) update->integrate)->level_middle >= 0) respa = 2; + } + + irequest = neighbor->request(this,instance_me); + + if (respa >= 1) { + neighbor->requests[irequest]->respaouter = 1; + neighbor->requests[irequest]->respainner = 1; + } + if (respa == 2) neighbor->requests[irequest]->respamiddle = 1; + + // set rRESPA cutoffs + + if (strstr(update->integrate_style,"respa") && + ((Respa *) update->integrate)->level_inner >= 0) + cut_respa = ((Respa *) update->integrate)->cutoff; + else cut_respa = NULL; +} + +/* ---------------------------------------------------------------------- + init for one type pair i,j and corresponding j,i +------------------------------------------------------------------------- */ + +double PairLJCutCoulWolf::init_one(int i, int j) +{ + if (setflag[i][j] == 0) { + epsilon[i][j] = mix_energy(epsilon[i][i],epsilon[j][j], + sigma[i][i],sigma[j][j]); + sigma[i][j] = mix_distance(sigma[i][i],sigma[j][j]); + cut_lj[i][j] = mix_distance(cut_lj[i][i],cut_lj[j][j]); + } + + double cut = MAX(cut_lj[i][j],cut_coul); + cut_ljsq[i][j] = cut_lj[i][j] * cut_lj[i][j]; + + lj1[i][j] = 48.0 * epsilon[i][j] * pow(sigma[i][j],12.0); + lj2[i][j] = 24.0 * epsilon[i][j] * pow(sigma[i][j],6.0); + lj3[i][j] = 4.0 * epsilon[i][j] * pow(sigma[i][j],12.0); + lj4[i][j] = 4.0 * epsilon[i][j] * pow(sigma[i][j],6.0); + + if (offset_flag && (cut_lj[i][j] > 0.0)) { + double ratio = sigma[i][j] / cut_lj[i][j]; + offset[i][j] = 4.0 * epsilon[i][j] * (pow(ratio,12.0) - pow(ratio,6.0)); + } else offset[i][j] = 0.0; + + lj1[j][i] = lj1[i][j]; + lj2[j][i] = lj2[i][j]; + lj3[j][i] = lj3[i][j]; + lj4[j][i] = lj4[i][j]; + offset[j][i] = offset[i][j]; + + // check interior rRESPA cutoff + + if (cut_respa && cut_lj[i][j] < cut_respa[3]) + error->all(FLERR,"Pair cutoff < Respa interior cutoff"); + + // compute I,J contribution to long-range tail correction + // count total # of atoms of type I and J via Allreduce + + if (tail_flag) { + int *type = atom->type; + int nlocal = atom->nlocal; + + double count[2],all[2]; + count[0] = count[1] = 0.0; + for (int k = 0; k < nlocal; k++) { + if (type[k] == i) count[0] += 1.0; + if (type[k] == j) count[1] += 1.0; + } + MPI_Allreduce(count,all,2,MPI_DOUBLE,MPI_SUM,world); + + double sig2 = sigma[i][j]*sigma[i][j]; + double sig6 = sig2*sig2*sig2; + double rc3 = cut_lj[i][j]*cut_lj[i][j]*cut_lj[i][j]; + double rc6 = rc3*rc3; + double rc9 = rc3*rc6; + etail_ij = 8.0*MY_PI*all[0]*all[1]*epsilon[i][j] * + sig6 * (sig6 - 3.0*rc6) / (9.0*rc9); + ptail_ij = 16.0*MY_PI*all[0]*all[1]*epsilon[i][j] * + sig6 * (2.0*sig6 - 3.0*rc6) / (9.0*rc9); + } + + return cut; +} + +/* ---------------------------------------------------------------------- + proc 0 writes to restart file +------------------------------------------------------------------------- */ + +void PairLJCutCoulWolf::write_restart(FILE *fp) +{ + write_restart_settings(fp); + + int i,j; + for (i = 1; i <= atom->ntypes; i++) + for (j = i; j <= atom->ntypes; j++) { + fwrite(&setflag[i][j],sizeof(int),1,fp); + if (setflag[i][j]) { + fwrite(&epsilon[i][j],sizeof(double),1,fp); + fwrite(&sigma[i][j],sizeof(double),1,fp); + fwrite(&cut_lj[i][j],sizeof(double),1,fp); + } + } +} + +/* ---------------------------------------------------------------------- + proc 0 reads from restart file, bcasts +------------------------------------------------------------------------- */ + +void PairLJCutCoulWolf::read_restart(FILE *fp) +{ + read_restart_settings(fp); + allocate(); + + int i,j; + int me = comm->me; + for (i = 1; i <= atom->ntypes; i++) + for (j = i; j <= atom->ntypes; j++) { + if (me == 0) fread(&setflag[i][j],sizeof(int),1,fp); + MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world); + if (setflag[i][j]) { + if (me == 0) { + fread(&epsilon[i][j],sizeof(double),1,fp); + fread(&sigma[i][j],sizeof(double),1,fp); + fread(&cut_lj[i][j],sizeof(double),1,fp); + } + MPI_Bcast(&epsilon[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&sigma[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&cut_lj[i][j],1,MPI_DOUBLE,0,world); + } + } +} + +/* ---------------------------------------------------------------------- + proc 0 writes to restart file +------------------------------------------------------------------------- */ + +void PairLJCutCoulWolf::write_restart_settings(FILE *fp) +{ + fwrite(&alf,sizeof(double),1,fp); + fwrite(&cut_lj_global,sizeof(double),1,fp); + fwrite(&cut_coul,sizeof(double),1,fp); + fwrite(&offset_flag,sizeof(int),1,fp); + fwrite(&mix_flag,sizeof(int),1,fp); + fwrite(&tail_flag,sizeof(int),1,fp); +} + +/* ---------------------------------------------------------------------- + proc 0 reads from restart file, bcasts +------------------------------------------------------------------------- */ + +void PairLJCutCoulWolf::read_restart_settings(FILE *fp) +{ + int me = comm->me; + if (me == 0) { + fread(&alf,sizeof(double),1,fp); + fread(&cut_lj_global,sizeof(double),1,fp); + fread(&cut_coul,sizeof(double),1,fp); + fread(&offset_flag,sizeof(int),1,fp); + fread(&mix_flag,sizeof(int),1,fp); + fread(&tail_flag,sizeof(int),1,fp); + } + MPI_Bcast(&alf,1,MPI_DOUBLE,0,world); + MPI_Bcast(&cut_lj_global,1,MPI_DOUBLE,0,world); + MPI_Bcast(&cut_coul,1,MPI_DOUBLE,0,world); + MPI_Bcast(&offset_flag,1,MPI_INT,0,world); + MPI_Bcast(&mix_flag,1,MPI_INT,0,world); + MPI_Bcast(&tail_flag,1,MPI_INT,0,world); +} + +/* ---------------------------------------------------------------------- + proc 0 writes to data file +------------------------------------------------------------------------- */ + +void PairLJCutCoulWolf::write_data(FILE *fp) +{ + for (int i = 1; i <= atom->ntypes; i++) + fprintf(fp,"%d %g %g\n",i,epsilon[i][i],sigma[i][i]); +} + +/* ---------------------------------------------------------------------- + proc 0 writes all pairs to data file +------------------------------------------------------------------------- */ + +void PairLJCutCoulWolf::write_data_all(FILE *fp) +{ + for (int i = 1; i <= atom->ntypes; i++) + for (int j = i; j <= atom->ntypes; j++) + fprintf(fp,"%d %d %g %g %g\n",i,j,epsilon[i][j],sigma[i][j],cut_lj[i][j]); +} diff --git a/src/pair_lj_cut_coul_wolf.h b/src/pair_lj_cut_coul_wolf.h new file mode 100644 index 0000000000..97e270b486 --- /dev/null +++ b/src/pair_lj_cut_coul_wolf.h @@ -0,0 +1,76 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS + +PairStyle(lj/cut/coul/wolf,PairLJCutCoulWolf) + +#else + +#ifndef LMP_PAIR_LJ_CUT_COUL_WOLF_H +#define LMP_PAIR_LJ_CUT_COUL_WOLF_H + +#include "pair.h" + +namespace LAMMPS_NS { + +class PairLJCutCoulWolf : public Pair { + public: + PairLJCutCoulWolf(class LAMMPS *); + virtual ~PairLJCutCoulWolf(); + virtual void compute(int, int); + void settings(int, char **); + void coeff(int, char **); + void init_style(); + double init_one(int, int); + void write_restart(FILE *); + void read_restart(FILE *); + void write_restart_settings(FILE *); + void read_restart_settings(FILE *); + void write_data(FILE *); + void write_data_all(FILE *); + + protected: + double cut_lj_global; + double **cut_lj,**cut_ljsq; + double **epsilon,**sigma; + double **lj1,**lj2,**lj3,**lj4,**offset; + double *cut_respa; + double cut_coul,cut_coulsq,alf; + + virtual void allocate(); +}; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +E: Pair cutoff < Respa interior cutoff + +One or more pairwise cutoffs are too short to use with the specified +rRESPA cutoffs. + +*/ -- GitLab From 65870843a5a7ab3783b9a8f1d43edd6f740d282f Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 18 Feb 2018 15:37:35 +0100 Subject: [PATCH 076/134] fix typo in stride2() description in variable command docs reported by Jerome Guterl --- doc/src/variable.txt | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/doc/src/variable.txt b/doc/src/variable.txt index e3b7c5de0d..c0851464c3 100644 --- a/doc/src/variable.txt +++ b/doc/src/variable.txt @@ -689,7 +689,7 @@ increase in increments of z, starting at x, until a is reached. At that point the timestep increases in increments of c, from a to b, then after b, increments by z are resumed until y is reached. For any current timestep, the next timestep in the sequence is returned. Thus -if stride(1000,2000,100,1350,1360,1) is used in a variable by the +if stride2(1000,2000,100,1350,1360,1) is used in a variable by the "dump_modify every"_dump_modify.html command, it will generate the sequence of output timesteps: -- GitLab From 98bcf51a4513aa710f452bccac9aef66ff407696 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 18 Feb 2018 16:07:00 +0100 Subject: [PATCH 077/134] there is no support for multi-cutoff r-RESPA in lj/cut/coul/wolf --- src/pair_lj_cut_coul_wolf.cpp | 25 ++----------------------- src/pair_lj_cut_coul_wolf.h | 5 ----- 2 files changed, 2 insertions(+), 28 deletions(-) diff --git a/src/pair_lj_cut_coul_wolf.cpp b/src/pair_lj_cut_coul_wolf.cpp index 538c5499a8..bcbb0a3b55 100644 --- a/src/pair_lj_cut_coul_wolf.cpp +++ b/src/pair_lj_cut_coul_wolf.cpp @@ -28,8 +28,8 @@ #include "neigh_request.h" #include "update.h" #include "integrate.h" -#include "respa.h" #include "math_const.h" +#include "math_special.h" #include "memory.h" #include "error.h" @@ -40,8 +40,7 @@ using namespace MathConst; PairLJCutCoulWolf::PairLJCutCoulWolf(LAMMPS *lmp) : Pair(lmp) { - single_enable = 0; // NOTE: single() method is not implemented - respa_enable = 1; + single_enable = 0; writedata = 1; } @@ -277,27 +276,7 @@ void PairLJCutCoulWolf::init_style() // request regular or rRESPA neighbor list int irequest; - int respa = 0; - - if (update->whichflag == 1 && strstr(update->integrate_style,"respa")) { - if (((Respa *) update->integrate)->level_inner >= 0) respa = 1; - if (((Respa *) update->integrate)->level_middle >= 0) respa = 2; - } - irequest = neighbor->request(this,instance_me); - - if (respa >= 1) { - neighbor->requests[irequest]->respaouter = 1; - neighbor->requests[irequest]->respainner = 1; - } - if (respa == 2) neighbor->requests[irequest]->respamiddle = 1; - - // set rRESPA cutoffs - - if (strstr(update->integrate_style,"respa") && - ((Respa *) update->integrate)->level_inner >= 0) - cut_respa = ((Respa *) update->integrate)->cutoff; - else cut_respa = NULL; } /* ---------------------------------------------------------------------- diff --git a/src/pair_lj_cut_coul_wolf.h b/src/pair_lj_cut_coul_wolf.h index 97e270b486..ddbcaad2bd 100644 --- a/src/pair_lj_cut_coul_wolf.h +++ b/src/pair_lj_cut_coul_wolf.h @@ -68,9 +68,4 @@ E: Incorrect args for pair coefficients Self-explanatory. Check the input script or data file. -E: Pair cutoff < Respa interior cutoff - -One or more pairwise cutoffs are too short to use with the specified -rRESPA cutoffs. - */ -- GitLab From 44285f818f8c808ae60b8231c7447883bbadec2b Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 18 Feb 2018 16:37:41 +0100 Subject: [PATCH 078/134] more cleanup and respa code removal --- src/pair_lj_cut_coul_wolf.cpp | 11 +++-------- src/pair_lj_cut_coul_wolf.h | 1 - 2 files changed, 3 insertions(+), 9 deletions(-) diff --git a/src/pair_lj_cut_coul_wolf.cpp b/src/pair_lj_cut_coul_wolf.cpp index bcbb0a3b55..1527180eac 100644 --- a/src/pair_lj_cut_coul_wolf.cpp +++ b/src/pair_lj_cut_coul_wolf.cpp @@ -29,7 +29,6 @@ #include "update.h" #include "integrate.h" #include "math_const.h" -#include "math_special.h" #include "memory.h" #include "error.h" @@ -95,8 +94,8 @@ void PairLJCutCoulWolf::compute(int eflag, int vflag) e_self = v_sh = 0.0; e_shift = erfc(alf*cut_coul)/cut_coul; - f_shift = -(e_shift+ 2.0*alf/MY_PIS * exp(-alf*alf*cut_coul*cut_coul)) / - cut_coul; + f_shift = -(e_shift+ 2.0*alf/MY_PIS + * exp(-alf*alf*cut_coul*cut_coul)) / cut_coul; inum = list->inum; ilist = list->ilist; @@ -167,6 +166,7 @@ void PairLJCutCoulWolf::compute(int eflag, int vflag) offset[itype][jtype]; evdwl *= factor_lj; } else evdwl = 0.0; + if (rsq < cut_coulsq) { ecoul = v_sh; if (factor_coul < 1.0) ecoul -= (1.0-factor_coul)*prefactor; @@ -311,11 +311,6 @@ double PairLJCutCoulWolf::init_one(int i, int j) lj4[j][i] = lj4[i][j]; offset[j][i] = offset[i][j]; - // check interior rRESPA cutoff - - if (cut_respa && cut_lj[i][j] < cut_respa[3]) - error->all(FLERR,"Pair cutoff < Respa interior cutoff"); - // compute I,J contribution to long-range tail correction // count total # of atoms of type I and J via Allreduce diff --git a/src/pair_lj_cut_coul_wolf.h b/src/pair_lj_cut_coul_wolf.h index ddbcaad2bd..aa4e08f9b7 100644 --- a/src/pair_lj_cut_coul_wolf.h +++ b/src/pair_lj_cut_coul_wolf.h @@ -45,7 +45,6 @@ class PairLJCutCoulWolf : public Pair { double **cut_lj,**cut_ljsq; double **epsilon,**sigma; double **lj1,**lj2,**lj3,**lj4,**offset; - double *cut_respa; double cut_coul,cut_coulsq,alf; virtual void allocate(); -- GitLab From 7ec4a5818d50a91453a15168ac6a7a1ae35d6304 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 18 Feb 2018 16:38:11 +0100 Subject: [PATCH 079/134] add USER-OMP versions of lj/cut/coul/wolf --- doc/src/pair_lj.txt | 1 + src/USER-OMP/pair_lj_cut_coul_wolf_omp.cpp | 204 +++++++++++++++++++++ src/USER-OMP/pair_lj_cut_coul_wolf_omp.h | 48 +++++ 3 files changed, 253 insertions(+) create mode 100644 src/USER-OMP/pair_lj_cut_coul_wolf_omp.cpp create mode 100644 src/USER-OMP/pair_lj_cut_coul_wolf_omp.h diff --git a/doc/src/pair_lj.txt b/doc/src/pair_lj.txt index 1f3805643a..e297d479bc 100644 --- a/doc/src/pair_lj.txt +++ b/doc/src/pair_lj.txt @@ -33,6 +33,7 @@ pair_style lj/cut/coul/msm command :h3 pair_style lj/cut/coul/msm/gpu command :h3 pair_style lj/cut/coul/msm/omp command :h3 pair_style lj/cut/coul/wolf command :h3 +pair_style lj/cut/coul/wolf/omp command :h3 pair_style lj/cut/tip4p/cut command :h3 pair_style lj/cut/tip4p/cut/omp command :h3 pair_style lj/cut/tip4p/long command :h3 diff --git a/src/USER-OMP/pair_lj_cut_coul_wolf_omp.cpp b/src/USER-OMP/pair_lj_cut_coul_wolf_omp.cpp new file mode 100644 index 0000000000..f5dc03e368 --- /dev/null +++ b/src/USER-OMP/pair_lj_cut_coul_wolf_omp.cpp @@ -0,0 +1,204 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + This software is distributed under the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Axel Kohlmeyer (Temple U) +------------------------------------------------------------------------- */ + +#include +#include "pair_lj_cut_coul_wolf_omp.h" +#include "atom.h" +#include "comm.h" +#include "force.h" +#include "neighbor.h" +#include "neigh_list.h" + +#include "suffix.h" +#include "math_const.h" +using namespace LAMMPS_NS; +using namespace MathConst; + +/* ---------------------------------------------------------------------- */ + +PairLJCutCoulWolfOMP::PairLJCutCoulWolfOMP(LAMMPS *lmp) : + PairLJCutCoulWolf(lmp), ThrOMP(lmp, THR_PAIR) +{ + suffix_flag |= Suffix::OMP; + respa_enable = 0; +} + +/* ---------------------------------------------------------------------- */ + +void PairLJCutCoulWolfOMP::compute(int eflag, int vflag) +{ + if (eflag || vflag) { + ev_setup(eflag,vflag); + } else evflag = vflag_fdotr = 0; + + const int nall = atom->nlocal + atom->nghost; + const int nthreads = comm->nthreads; + const int inum = list->inum; + +#if defined(_OPENMP) +#pragma omp parallel default(none) shared(eflag,vflag) +#endif + { + int ifrom, ito, tid; + + loop_setup_thr(ifrom, ito, tid, inum, nthreads); + ThrData *thr = fix->get_thr(tid); + thr->timer(Timer::START); + ev_setup_thr(eflag, vflag, nall, eatom, vatom, thr); + + if (evflag) { + if (eflag) { + if (force->newton_pair) eval<1,1,1>(ifrom, ito, thr); + else eval<1,1,0>(ifrom, ito, thr); + } else { + if (force->newton_pair) eval<1,0,1>(ifrom, ito, thr); + else eval<1,0,0>(ifrom, ito, thr); + } + } else { + if (force->newton_pair) eval<0,0,1>(ifrom, ito, thr); + else eval<0,0,0>(ifrom, ito, thr); + } + + thr->timer(Timer::PAIR); + reduce_thr(this, eflag, vflag, thr); + } // end of omp parallel region +} + +/* ---------------------------------------------------------------------- */ + +template +void PairLJCutCoulWolfOMP::eval(int iifrom, int iito, ThrData * const thr) +{ + int i,j,ii,jj,jnum,itype,jtype; + double qitmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul,fpair; + double r,rsq,r2inv,r6inv,forcecoul,forcelj,factor_coul,factor_lj; + double prefactor,erfcc,erfcd,v_sh,dvdrr,e_self,qisq; + int *ilist,*jlist,*numneigh,**firstneigh; + + evdwl = ecoul = 0.0; + + const dbl3_t * _noalias const x = (dbl3_t *) atom->x[0]; + dbl3_t * _noalias const f = (dbl3_t *) thr->get_f()[0]; + const double * _noalias const q = atom->q; + const int * _noalias const type = atom->type; + const int nlocal = atom->nlocal; + const double * _noalias const special_coul = force->special_coul; + const double * _noalias const special_lj = force->special_lj; + const double qqrd2e = force->qqrd2e; + double fxtmp,fytmp,fztmp; + + // self and shifted Coulombic energy + + e_self = v_sh = 0.0; + const double e_shift = erfc(alf*cut_coul)/cut_coul; + const double f_shift = -(e_shift+ 2.0*alf/MY_PIS + * exp(-alf*alf*cut_coul*cut_coul)) / cut_coul; + + ilist = list->ilist; + numneigh = list->numneigh; + firstneigh = list->firstneigh; + + // loop over neighbors of my atoms + + for (ii = iifrom; ii < iito; ++ii) { + + i = ilist[ii]; + qitmp = q[i]; + xtmp = x[i].x; + ytmp = x[i].y; + ztmp = x[i].z; + itype = type[i]; + jlist = firstneigh[i]; + jnum = numneigh[i]; + fxtmp=fytmp=fztmp=0.0; + + if (EFLAG) { + e_self = -(e_shift/2.0 + alf/MY_PIS) * qitmp*qitmp*qqrd2e; + ev_tally_thr(this,i,i,nlocal,0,0.0,e_self,0.0,0.0,0.0,0.0,thr); + } + + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + factor_lj = special_lj[sbmask(j)]; + factor_coul = special_coul[sbmask(j)]; + j &= NEIGHMASK; + + delx = xtmp - x[j].x; + dely = ytmp - x[j].y; + delz = ztmp - x[j].z; + rsq = delx*delx + dely*dely + delz*delz; + jtype = type[j]; + + if (rsq < cutsq[itype][jtype]) { + r2inv = 1.0/rsq; + + if (rsq < cut_coulsq) { + r = sqrt(rsq); + prefactor = qqrd2e*qitmp*q[j]/r; + erfcc = erfc(alf*r); + erfcd = exp(-alf*alf*r*r); + v_sh = (erfcc - e_shift*r) * prefactor; + dvdrr = (erfcc/rsq + 2.0*alf/MY_PIS * erfcd/r) + f_shift; + forcecoul = dvdrr*rsq*prefactor; + if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*prefactor; + } else forcecoul = 0.0; + + if (rsq < cut_ljsq[itype][jtype]) { + r6inv = r2inv*r2inv*r2inv; + forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]); + } else forcelj = 0.0; + + fpair = (forcecoul + factor_lj*forcelj) * r2inv; + + fxtmp += delx*fpair; + fytmp += dely*fpair; + fztmp += delz*fpair; + if (NEWTON_PAIR || j < nlocal) { + f[j].x -= delx*fpair; + f[j].y -= dely*fpair; + f[j].z -= delz*fpair; + } + + if (EFLAG) { + if (rsq < cut_ljsq[itype][jtype]) { + evdwl = r6inv*(lj3[itype][jtype]*r6inv-lj4[itype][jtype]) - + offset[itype][jtype]; + evdwl *= factor_lj; + } else evdwl = 0.0; + + if (rsq < cut_coulsq) { + ecoul = v_sh; + if (factor_coul < 1.0) ecoul -= (1.0-factor_coul)*prefactor; + } else ecoul = 0.0; + } + + if (EVFLAG) ev_tally_thr(this, i,j,nlocal,NEWTON_PAIR, + evdwl,ecoul,fpair,delx,dely,delz,thr); + } + } + f[i].x += fxtmp; + f[i].y += fytmp; + f[i].z += fztmp; + } +} + +/* ---------------------------------------------------------------------- */ + +double PairLJCutCoulWolfOMP::memory_usage() +{ + double bytes = memory_usage_thr(); + bytes += PairLJCutCoulWolf::memory_usage(); + + return bytes; +} diff --git a/src/USER-OMP/pair_lj_cut_coul_wolf_omp.h b/src/USER-OMP/pair_lj_cut_coul_wolf_omp.h new file mode 100644 index 0000000000..4e56808c7b --- /dev/null +++ b/src/USER-OMP/pair_lj_cut_coul_wolf_omp.h @@ -0,0 +1,48 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Axel Kohlmeyer (Temple U) +------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS + +PairStyle(lj/cut/coul/wolf/omp,PairLJCutCoulWolfOMP) + +#else + +#ifndef LMP_PAIR_LJ_CUT_COUL_WOLF_OMP_H +#define LMP_PAIR_LJ_CUT_COUL_WOLF_OMP_H + +#include "pair_lj_cut_coul_wolf.h" +#include "thr_omp.h" + +namespace LAMMPS_NS { + +class PairLJCutCoulWolfOMP : public PairLJCutCoulWolf, public ThrOMP { + + public: + PairLJCutCoulWolfOMP(class LAMMPS *); + + virtual void compute(int, int); + virtual double memory_usage(); + + private: + template + void eval(int ifrom, int ito, ThrData * const thr); +}; + +} + +#endif +#endif -- GitLab From 7bd089aa6df6ee34462824a9bddff4540cd749e2 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 19 Feb 2018 14:05:50 +0100 Subject: [PATCH 080/134] fix typo --- tools/msi2lmp/src/msi2lmp.c | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/tools/msi2lmp/src/msi2lmp.c b/tools/msi2lmp/src/msi2lmp.c index 15cfddd258..b0bc7815ba 100644 --- a/tools/msi2lmp/src/msi2lmp.c +++ b/tools/msi2lmp/src/msi2lmp.c @@ -273,7 +273,7 @@ int main (int argc, char *argv[]) shift[2] = atof(argv[++n]); } else if (strncmp(argv[n],"-i",2) == 0 ) { iflag = 1; - } else if (strncmp(argv[n],"-n",4) == 0 ) { + } else if (strncmp(argv[n],"-n",2) == 0 ) { centerflag = 0; } else if (strncmp(argv[n],"-o",2) == 0 ) { hintflag = 0; -- GitLab From 54dc73c771627be181bf335bcf13cc7e83308850 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 19 Feb 2018 14:06:26 +0100 Subject: [PATCH 081/134] correctly compute adjusted box lengths for triclinic boxes. code taken from topotools --- tools/msi2lmp/src/ReadCarFile.c | 24 +++++++++++++++--------- 1 file changed, 15 insertions(+), 9 deletions(-) diff --git a/tools/msi2lmp/src/ReadCarFile.c b/tools/msi2lmp/src/ReadCarFile.c index 73209bc994..c6db96cf92 100644 --- a/tools/msi2lmp/src/ReadCarFile.c +++ b/tools/msi2lmp/src/ReadCarFile.c @@ -73,7 +73,6 @@ void ReadCarFile(void) int skip; /* lines to skip at beginning of file */ double lowest, highest; /* temp coordinate finding variables */ double total_q; - double sq_c; double cos_alpha; /* Added by SLTM Sept 13, 2010 */ double cos_gamma; double sin_gamma; @@ -261,7 +260,7 @@ void ReadCarFile(void) box[2][k] = 0.0; } } else { - sq_c = pbc[2]*pbc[2]; + double ly,lz; cos_alpha = cos(pbc[3]*PI_180); cos_gamma = cos(pbc[5]*PI_180); sin_gamma = sin(pbc[5]*PI_180); @@ -275,16 +274,23 @@ void ReadCarFile(void) B = pbc[1]; C = pbc[2]; + /* compute xy, xz, and yz */ + box[2][0] = B * cos_gamma; + box[2][1] = C * cos_beta; + if (fabs(sin_gamma) > 0.0001) + box[2][2] = C*(cos_alpha-cos_gamma*cos_beta)/sin_gamma; + else box[2][2] = 0.0; box[0][0] = -0.5*A + center[0] + shift[0]; box[1][0] = 0.5*A + center[0] + shift[0]; - box[0][1] = -0.5*B*sin_gamma + center[1] + shift[1]; - box[1][1] = 0.5*B*sin_gamma + center[1] + shift[1]; - box[0][2] = -0.5*sqrt(sq_c * sin_beta*sin_beta - C*(cos_alpha-cos_gamma*cos_beta)/sin_gamma) + center[2] + shift[2]; - box[1][2] = 0.5*sqrt(sq_c * sin_beta*sin_beta - C*(cos_alpha-cos_gamma*cos_beta)/sin_gamma) + center[2] + shift[2]; - box[2][0] = B * cos_gamma; /* This is xy SLTM */ - box[2][1] = C * cos_beta; /* This is xz SLTM */ - box[2][2] = C*(cos_alpha-cos_gamma*cos_beta)/sin_gamma; /* This is yz SLTM */ + + /* compute adjusted box length for y and z and apply */ + ly = sqrt(B*B - box[2][0]*box[2][0]); + lz = sqrt(C*C - box[2][1]*box[2][1] - box[2][2]*box[2][2]); + box[0][1] = -0.5*ly + center[1] + shift[1]; + box[1][1] = 0.5*ly + center[1] + shift[1]; + box[0][2] = -0.5*lz + center[2] + shift[2]; + box[1][2] = 0.5*lz + center[2] + shift[2]; } } -- GitLab From a8a38216ae0712fd66f9c443c5d69535da6ed564 Mon Sep 17 00:00:00 2001 From: Jc112358 Date: Tue, 20 Feb 2018 10:06:24 -0500 Subject: [PATCH 082/134] added old tangent to fix_neb for AGNI potential --- src/REPLICA/fix_neb.cpp | 6 +++++- 1 file changed, 5 insertions(+), 1 deletion(-) diff --git a/src/REPLICA/fix_neb.cpp b/src/REPLICA/fix_neb.cpp index 98e5539872..ff37954233 100644 --- a/src/REPLICA/fix_neb.cpp +++ b/src/REPLICA/fix_neb.cpp @@ -425,10 +425,14 @@ void FixNEB::min_post_force(int vflag) tangent[i][0] = vmax*delxn + vmin*delxp; tangent[i][1] = vmax*delyn + vmin*delyp; tangent[i][2] = vmax*delzn + vmin*delzp; - } else { + } else if(vnext < vprev) { tangent[i][0] = vmin*delxn + vmax*delxp; tangent[i][1] = vmin*delyn + vmax*delyp; tangent[i][2] = vmin*delzn + vmax*delzp; + } else { //AGNI "old-tangent" method + tangent[i][0] = delxn + delxp; + tangent[i][1] = delyn + delyp; + tangent[i][2] = delzn + delzp; } } -- GitLab From 9f7b837f34c8c40a130f357b64084b8225ff10e8 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 20 Feb 2018 17:18:56 +0100 Subject: [PATCH 083/134] replace non-ASCII character --- src/USER-MOLFILE/molfile_interface.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/USER-MOLFILE/molfile_interface.cpp b/src/USER-MOLFILE/molfile_interface.cpp index 37f343736d..9c0c15f1ee 100644 --- a/src/USER-MOLFILE/molfile_interface.cpp +++ b/src/USER-MOLFILE/molfile_interface.cpp @@ -107,7 +107,7 @@ extern "C" { * J. Phys. Chem., 68, 441 - 452, 1964, * except the value for H, which is taken from R.S. Rowland & R. Taylor, * J.Phys.Chem., 100, 7384 - 7391, 1996. Radii that are not available in - * either of these publications have RvdW = 2.00 Å. + * either of these publications have RvdW = 2.00 \AA. * The radii for Ions (Na, K, Cl, Ca, Mg, and Cs are based on the CHARMM27 * Rmin/2 parameters for (SOD, POT, CLA, CAL, MG, CES) by default. */ -- GitLab From c399b75decd44afdf5b426356fbb6f23bf672cca Mon Sep 17 00:00:00 2001 From: "Steven J. Plimpton" Date: Tue, 20 Feb 2018 12:52:12 -0700 Subject: [PATCH 084/134] 2nd try on LATTE error returns, plus a couple minor doc edits --- doc/src/Section_commands.txt | 3 +- examples/USER/mgpt/log.lammps | 78 ----------------------------------- examples/latte/latte.in | 2 +- src/LATTE/fix_latte.cpp | 15 +++---- src/fix.cpp | 2 - 5 files changed, 11 insertions(+), 89 deletions(-) delete mode 100644 examples/USER/mgpt/log.lammps diff --git a/doc/src/Section_commands.txt b/doc/src/Section_commands.txt index 02ce6f2882..faf254f93d 100644 --- a/doc/src/Section_commands.txt +++ b/doc/src/Section_commands.txt @@ -978,6 +978,7 @@ KOKKOS, o = USER-OMP, t = OPT. "lj/cut/coul/long (gikot)"_pair_lj.html, "lj/cut/coul/long/cs"_pair_lj.html, "lj/cut/coul/msm (go)"_pair_lj.html, +"lj/cut/coul/wolf (o)"_pair_lj.html, "lj/cut/dipole/cut (go)"_pair_dipole.html, "lj/cut/dipole/long"_pair_dipole.html, "lj/cut/tip4p/cut (o)"_pair_lj.html, @@ -1011,7 +1012,7 @@ KOKKOS, o = USER-OMP, t = OPT. "reax"_pair_reax.html, "rebo (oi)"_pair_airebo.html, "resquared (go)"_pair_resquared.html, -"snap"_pair_snap.html, +"snap (k)"_pair_snap.html, "soft (go)"_pair_soft.html, "sw (giko)"_pair_sw.html, "table (gko)"_pair_table.html, diff --git a/examples/USER/mgpt/log.lammps b/examples/USER/mgpt/log.lammps deleted file mode 100644 index 9485c36e47..0000000000 --- a/examples/USER/mgpt/log.lammps +++ /dev/null @@ -1,78 +0,0 @@ -LAMMPS (23 Oct 2015) -# script for mgpt t=0 eos with relaxed vacancy in bcc structure: -# input for relaxed vacancy formation energy at constant pressure - -echo screen -Lattice spacing in x,y,z = 6.23812 6.23812 6.23812 -Created orthogonal box = (0 0 0) to (31.1906 31.1906 31.1906) - 1 by 1 by 1 MPI processor grid -Created 250 atoms -Deleted 1 atoms, new total = 249 -Reading potential file Ta6.8x.mgpt.potin with DATE: 2015-07-30 -Neighbor list info ... - 2 neighbor list requests - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 13.1712 - ghost atom cutoff = 13.1712 - binsize = 6.58562 -> bins = 5 5 5 -Memory usage per processor = 4.66978 Mbytes -Step Volume Temp PotEng TotEng Press - 0 30343.887 0 -73.994511 -73.994511 -1.0504398e+09 - 10 30343.887 0 -74.002332 -74.002332 -1.107516e+09 - 20 30343.887 0 -74.00485 -74.00485 -1.1316373e+09 - 30 30343.887 0 -74.005762 -74.005762 -1.143304e+09 - 40 30343.887 0 -74.006116 -74.006116 -1.149395e+09 - 50 30343.887 0 -74.006262 -74.006262 -1.1527914e+09 - 60 30343.887 0 -74.006323 -74.006323 -1.1547677e+09 - 70 30343.887 0 -74.00635 -74.00635 -1.1559529e+09 - 80 30343.887 0 -74.006361 -74.006361 -1.1566763e+09 - 90 30343.887 0 -74.006366 -74.006366 -1.1571256e+09 - 100 30343.887 0 -74.006369 -74.006369 -1.1574093e+09 - 110 30343.887 0 -74.00637 -74.00637 -1.1575908e+09 - 120 30343.887 0 -74.00637 -74.00637 -1.1577083e+09 - 130 30343.887 0 -74.00637 -74.00637 -1.1577849e+09 - 139 30343.887 0 -74.006371 -74.006371 -1.1578311e+09 -Loop time of 4.33109 on 1 procs for 139 steps with 249 atoms - -92.4% CPU use with 1 MPI tasks x no OpenMP threads - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -73.9945109564 -74.0063705487 -74.0063705557 - Force two-norm initial, final = 0.0366227 8.09081e-05 - Force max component initial, final = 0.00730948 8.05242e-06 - Final line search alpha, max atom move = 1 8.05242e-06 - Iterations, force evaluations = 139 139 - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 4.3064 | 4.3064 | 4.3064 | 0.0 | 99.43 -Neigh | 0.019113 | 0.019113 | 0.019113 | 0.0 | 0.44 -Comm | 0.0017624 | 0.0017624 | 0.0017624 | 0.0 | 0.04 -Output | 0.00084376 | 0.00084376 | 0.00084376 | 0.0 | 0.02 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0.00297 | | | 0.07 - -Nlocal: 249 ave 249 max 249 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1479 ave 1479 max 1479 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 7936 ave 7936 max 7936 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 15872 ave 15872 max 15872 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 15872 -Ave neighs/atom = 63.743 -Neighbor list builds = 4 -Dangerous builds = 0 -number of atoms = 249 -atomic volume (a.u.) = 121.863 -total energy (ry/atom) = -0.594428679162064 -pressure (gpa) = -1.15783109519801 -249 121.863 -148.012741111354 -1.15783109519801 -121.863 -0.594428679162064 -1.15783109519801 -Total wall time: 0:00:04 diff --git a/examples/latte/latte.in b/examples/latte/latte.in index 7df354a742..b8b214b78b 100644 --- a/examples/latte/latte.in +++ b/examples/latte/latte.in @@ -12,7 +12,7 @@ CONTROL{ xControl= 1 BASISTYPE= NONORTHO COORDSFILE= "./coords.dat" - PARAMPATH= "/home/user/LATTE/TBparam" + PARAMPATH= "./TBparam" KBT= 0.0 ENTROPYKIND= 1 PPOTON= 1 diff --git a/src/LATTE/fix_latte.cpp b/src/LATTE/fix_latte.cpp index f74b05624f..165dfff597 100644 --- a/src/LATTE/fix_latte.cpp +++ b/src/LATTE/fix_latte.cpp @@ -38,7 +38,7 @@ extern "C" { void latte(int *, int *, double *, int *, int *, double *, double *, double *, double *, double *, double *, double *, int*, - double *, double *, double *, double * ); + double *, double *, double *, double *, bool *); } #define INVOKED_PERATOM 8 @@ -267,7 +267,7 @@ void FixLatte::post_force(int vflag) flags[1] = coulombflag; // 1 for LAMMPS computes Coulombics, 0 for LATTE flags[2] = eflag_atom; // 1 to return per-atom energies, 0 for no flags[3] = vflag_global && thermo_virial; // 1 to return global/per-atom - flags[4] = vflag_atom && thermo_virial; // virial, 0 for no + flags[4] = vflag_atom && thermo_virial; // virial, 0 for no flags[5] = neighflag; // 1 to pass neighbor list to LATTE, 0 for no // setup LATTE arguments @@ -279,16 +279,17 @@ void FixLatte::post_force(int vflag) double *mass = &atom->mass[1]; double *boxlo = domain->boxlo; double *boxhi = domain->boxhi; - double *forces; + bool latteerror = 0; if (coulomb) forces = &flatte[0][0]; else forces = &atom->f[0][0]; - int maxiter = -1; - + latte(flags,&natoms,coords,type,&ntypes,mass,boxlo,boxhi,&domain->xy, - &domain->xz,&domain->yz, - forces,&maxiter,&latte_energy,&atom->v[0][0],&update->dt,virial); + &domain->xz,&domain->yz,forces,&maxiter,&latte_energy, + &atom->v[0][0],&update->dt,virial,&latteerror); + + if (latteerror) error->all(FLERR,"Internal LATTE problem"); // sum LATTE forces to LAMMPS forces // e.g. LAMMPS may compute Coulombics at some point diff --git a/src/fix.cpp b/src/fix.cpp index 80fa00f4b3..297d184967 100644 --- a/src/fix.cpp +++ b/src/fix.cpp @@ -350,7 +350,6 @@ void Fix::v_tally(int n, int *list, double total, double *v) void Fix::v_tally(int i, double *v) { - if (vflag_global) { virial[0] += v[0]; virial[1] += v[1]; @@ -384,7 +383,6 @@ void Fix::v_tally(int i, double *v) void Fix::v_tally(int n, int i, double vn) { - if (vflag_global) virial[n] += vn; -- GitLab From a5a47899a354689d097e6de2ae38b64a9ff97e73 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 20 Feb 2018 22:10:21 +0100 Subject: [PATCH 085/134] make XDR support for dump style xtc compile on MacOSX --- src/MISC/xdr_compat.h | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/MISC/xdr_compat.h b/src/MISC/xdr_compat.h index ac318aa58c..c33cc37db5 100644 --- a/src/MISC/xdr_compat.h +++ b/src/MISC/xdr_compat.h @@ -60,7 +60,7 @@ extern "C" { typedef int bool_t; -#if defined(__MINGW32__) +#if defined(__MINGW32__) || defined(__APPLE) typedef char * caddr_t; typedef unsigned int u_int; #endif -- GitLab From 911529ab24bda484ff43179514ac031c715d3bd8 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 21 Feb 2018 08:43:33 +0100 Subject: [PATCH 086/134] correct typo --- src/MISC/xdr_compat.h | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/MISC/xdr_compat.h b/src/MISC/xdr_compat.h index c33cc37db5..605374c47f 100644 --- a/src/MISC/xdr_compat.h +++ b/src/MISC/xdr_compat.h @@ -60,7 +60,7 @@ extern "C" { typedef int bool_t; -#if defined(__MINGW32__) || defined(__APPLE) +#if defined(__MINGW32__) || defined(__APPLE__) typedef char * caddr_t; typedef unsigned int u_int; #endif -- GitLab From a67287418678ec9644cb4db47b8045bac9383c43 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 21 Feb 2018 10:04:13 +0100 Subject: [PATCH 087/134] Update comment Clarify the comment as to why this else branch was added and what this represents. --- src/REPLICA/fix_neb.cpp | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/REPLICA/fix_neb.cpp b/src/REPLICA/fix_neb.cpp index ff37954233..33f834a140 100644 --- a/src/REPLICA/fix_neb.cpp +++ b/src/REPLICA/fix_neb.cpp @@ -425,11 +425,11 @@ void FixNEB::min_post_force(int vflag) tangent[i][0] = vmax*delxn + vmin*delxp; tangent[i][1] = vmax*delyn + vmin*delyp; tangent[i][2] = vmax*delzn + vmin*delzp; - } else if(vnext < vprev) { + } else if (vnext < vprev) { tangent[i][0] = vmin*delxn + vmax*delxp; tangent[i][1] = vmin*delyn + vmax*delyp; tangent[i][2] = vmin*delzn + vmax*delzp; - } else { //AGNI "old-tangent" method + } else { // vnext == vprev, e.g. for potentials that do not compute an energy tangent[i][0] = delxn + delxp; tangent[i][1] = delyn + delyp; tangent[i][2] = delzn + delzp; -- GitLab From bcef43c7d149b89dac901dd88fa4356e6ee30e64 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 21 Feb 2018 12:11:02 -0500 Subject: [PATCH 088/134] add code to check the ABI version of the LATTE library --- src/LATTE/fix_latte.cpp | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/src/LATTE/fix_latte.cpp b/src/LATTE/fix_latte.cpp index 165dfff597..4594f26f8f 100644 --- a/src/LATTE/fix_latte.cpp +++ b/src/LATTE/fix_latte.cpp @@ -39,6 +39,7 @@ extern "C" { double *, double *, double *, double *, double *, double *, double *, int*, double *, double *, double *, double *, bool *); + int latte_abiversion(); } #define INVOKED_PERATOM 8 @@ -54,6 +55,9 @@ FixLatte::FixLatte(LAMMPS *lmp, int narg, char **arg) : if (comm->nprocs != 1) error->all(FLERR,"Fix latte currently runs only in serial"); + if (20180207 != latte_abiversion()) + error->all(FLERR,"LAMMPS is linked against incompatible LATTE library"); + if (narg != 4) error->all(FLERR,"Illegal fix latte command"); scalar_flag = 1; -- GitLab From cf3887c5e074683b093ca1698d9b2dd90380cc12 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 22 Feb 2018 07:53:58 -0500 Subject: [PATCH 089/134] default arguments on polymorph/pure methods can lead to unexpected overloading in derived classes argument for Integrate::setup() made explicit --- src/KOKKOS/verlet_kokkos.h | 2 +- src/REPLICA/prd.cpp | 6 +++--- src/REPLICA/tad.cpp | 6 +++--- src/REPLICA/temper.cpp | 2 +- src/REPLICA/verlet_split.cpp | 4 ++-- src/REPLICA/verlet_split.h | 2 +- src/USER-MISC/temper_grem.cpp | 2 +- src/USER-MISC/temper_npt.cpp | 2 +- src/USER-OMP/respa_omp.cpp | 30 ++++++++++++++++-------------- src/USER-OMP/respa_omp.h | 2 +- src/integrate.h | 2 +- src/respa.h | 2 +- src/run.cpp | 4 ++-- src/verlet.h | 2 +- 14 files changed, 35 insertions(+), 33 deletions(-) diff --git a/src/KOKKOS/verlet_kokkos.h b/src/KOKKOS/verlet_kokkos.h index 7b140b6f81..1e36b1cf6e 100644 --- a/src/KOKKOS/verlet_kokkos.h +++ b/src/KOKKOS/verlet_kokkos.h @@ -31,7 +31,7 @@ class VerletKokkos : public Verlet { public: VerletKokkos(class LAMMPS *, int, char **); ~VerletKokkos() {} - void setup(int flag=1); + void setup(int); void setup_minimal(int); void run(int); diff --git a/src/REPLICA/prd.cpp b/src/REPLICA/prd.cpp index 14eeac8d66..f7d369cee6 100644 --- a/src/REPLICA/prd.cpp +++ b/src/REPLICA/prd.cpp @@ -293,7 +293,7 @@ void PRD::command(int narg, char **arg) update->whichflag = 1; lmp->init(); - update->integrate->setup(); + update->integrate->setup(1); if (temp_flag == 0) { if (universe->iworld == 0) temp_dephase = temperature->compute_scalar(); @@ -390,7 +390,7 @@ void PRD::command(int narg, char **arg) update->whichflag = 1; lmp->init(); - update->integrate->setup(); + update->integrate->setup(1); timer->barrier_start(); @@ -545,7 +545,7 @@ void PRD::dynamics(int nsteps, double &time_category) update->nsteps = nsteps; lmp->init(); - update->integrate->setup(); + update->integrate->setup(1); // this may be needed if don't do full init //modify->addstep_compute_all(update->ntimestep); bigint ncalls = neighbor->ncalls; diff --git a/src/REPLICA/tad.cpp b/src/REPLICA/tad.cpp index 347cd3ba67..958a57e4e8 100644 --- a/src/REPLICA/tad.cpp +++ b/src/REPLICA/tad.cpp @@ -264,7 +264,7 @@ void TAD::command(int narg, char **arg) update->whichflag = 1; lmp->init(); - update->integrate->setup(); + update->integrate->setup(1); // main loop: look for events until out of time // (1) dynamics, store state, quench, check event, restore state @@ -342,7 +342,7 @@ void TAD::command(int narg, char **arg) update->whichflag = 1; lmp->init(); - update->integrate->setup(); + update->integrate->setup(1); // write restart file of hot coords @@ -448,7 +448,7 @@ void TAD::dynamics() update->nsteps = t_event; lmp->init(); - update->integrate->setup(); + update->integrate->setup(1); // this may be needed if don't do full init //modify->addstep_compute_all(update->ntimestep); int ncalls = neighbor->ncalls; diff --git a/src/REPLICA/temper.cpp b/src/REPLICA/temper.cpp index 667f2893c6..d7e8c981bb 100644 --- a/src/REPLICA/temper.cpp +++ b/src/REPLICA/temper.cpp @@ -212,7 +212,7 @@ void Temper::command(int narg, char **arg) if (me_universe == 0 && universe->uscreen) fprintf(universe->uscreen,"Setting up tempering ...\n"); - update->integrate->setup(); + update->integrate->setup(1); if (me_universe == 0) { if (universe->uscreen) { diff --git a/src/REPLICA/verlet_split.cpp b/src/REPLICA/verlet_split.cpp index 4572170f34..3d4e25b7b4 100644 --- a/src/REPLICA/verlet_split.cpp +++ b/src/REPLICA/verlet_split.cpp @@ -239,13 +239,13 @@ void VerletSplit::init() servant partition only sets up KSpace calculation ------------------------------------------------------------------------- */ -void VerletSplit::setup() +void VerletSplit::setup(int flag) { if (comm->me == 0 && screen) fprintf(screen,"Setting up Verlet/split run ...\n"); if (!master) force->kspace->setup(); - else Verlet::setup(); + else Verlet::setup(flag); } /* ---------------------------------------------------------------------- diff --git a/src/REPLICA/verlet_split.h b/src/REPLICA/verlet_split.h index 2d25131df3..b3ee87e580 100644 --- a/src/REPLICA/verlet_split.h +++ b/src/REPLICA/verlet_split.h @@ -29,7 +29,7 @@ class VerletSplit : public Verlet { VerletSplit(class LAMMPS *, int, char **); ~VerletSplit(); void init(); - void setup(); + void setup(int); void setup_minimal(int); void run(int); bigint memory_usage(); diff --git a/src/USER-MISC/temper_grem.cpp b/src/USER-MISC/temper_grem.cpp index 6ce7da8d6a..9e5a4c5c3b 100644 --- a/src/USER-MISC/temper_grem.cpp +++ b/src/USER-MISC/temper_grem.cpp @@ -214,7 +214,7 @@ void TemperGrem::command(int narg, char **arg) if (me_universe == 0 && universe->uscreen) fprintf(universe->uscreen,"Setting up tempering ...\n"); - update->integrate->setup(); + update->integrate->setup(1); if (me_universe == 0) { if (universe->uscreen) { diff --git a/src/USER-MISC/temper_npt.cpp b/src/USER-MISC/temper_npt.cpp index e405377d79..60f9313fdd 100644 --- a/src/USER-MISC/temper_npt.cpp +++ b/src/USER-MISC/temper_npt.cpp @@ -190,7 +190,7 @@ void TemperNPT::command(int narg, char **arg) if (me_universe == 0 && universe->uscreen) fprintf(universe->uscreen,"Setting up tempering ...\n"); - update->integrate->setup(); + update->integrate->setup(1); if (me_universe == 0) { if (universe->uscreen) { diff --git a/src/USER-OMP/respa_omp.cpp b/src/USER-OMP/respa_omp.cpp index aa4aa65a4f..ac1c2d53d4 100644 --- a/src/USER-OMP/respa_omp.cpp +++ b/src/USER-OMP/respa_omp.cpp @@ -67,24 +67,26 @@ void RespaOMP::init() setup before run ------------------------------------------------------------------------- */ -void RespaOMP::setup() +void RespaOMP::setup(int flag) { if (comm->me == 0 && screen) { fprintf(screen,"Setting up r-RESPA/omp run ...\n"); - fprintf(screen," Unit style : %s\n", update->unit_style); - fprintf(screen," Current step : " BIGINT_FORMAT "\n", update->ntimestep); - fprintf(screen," Time steps :"); - for (int ilevel=0; ilevel < nlevels; ++ilevel) - fprintf(screen," %d:%g",ilevel+1, step[ilevel]); - fprintf(screen,"\n r-RESPA fixes :"); - for (int l=0; l < modify->n_post_force_respa; ++l) { - Fix *f = modify->fix[modify->list_post_force_respa[l]]; - if (f->respa_level >= 0) - fprintf(screen," %d:%s[%s]", - MIN(f->respa_level+1,nlevels),f->style,f->id); + if (flag) { + fprintf(screen," Unit style : %s\n", update->unit_style); + fprintf(screen," Current step : " BIGINT_FORMAT "\n", update->ntimestep); + fprintf(screen," Time steps :"); + for (int ilevel=0; ilevel < nlevels; ++ilevel) + fprintf(screen," %d:%g",ilevel+1, step[ilevel]); + fprintf(screen,"\n r-RESPA fixes :"); + for (int l=0; l < modify->n_post_force_respa; ++l) { + Fix *f = modify->fix[modify->list_post_force_respa[l]]; + if (f->respa_level >= 0) + fprintf(screen," %d:%s[%s]", + MIN(f->respa_level+1,nlevels),f->style,f->id); + } + fprintf(screen,"\n"); + timer->print_timeout(screen); } - fprintf(screen,"\n"); - timer->print_timeout(screen); } update->setupflag = 1; diff --git a/src/USER-OMP/respa_omp.h b/src/USER-OMP/respa_omp.h index 89ddbe78af..dc01e3dc5b 100644 --- a/src/USER-OMP/respa_omp.h +++ b/src/USER-OMP/respa_omp.h @@ -30,7 +30,7 @@ class RespaOMP : public Respa, public ThrOMP { RespaOMP(class LAMMPS *, int, char **); virtual ~RespaOMP() {} virtual void init(); - virtual void setup(); + virtual void setup(int); virtual void setup_minimal(int); protected: diff --git a/src/integrate.h b/src/integrate.h index 4ca3a788fa..9a50fad1f7 100644 --- a/src/integrate.h +++ b/src/integrate.h @@ -23,7 +23,7 @@ class Integrate : protected Pointers { Integrate(class LAMMPS *, int, char **); virtual ~Integrate(); virtual void init(); - virtual void setup(int flag=1) = 0; + virtual void setup(int flag) = 0; virtual void setup_minimal(int) = 0; virtual void run(int) = 0; virtual void cleanup() {} diff --git a/src/respa.h b/src/respa.h index 0b08b12bd7..f910f0c666 100644 --- a/src/respa.h +++ b/src/respa.h @@ -48,7 +48,7 @@ class Respa : public Integrate { Respa(class LAMMPS *, int, char **); virtual ~Respa(); virtual void init(); - virtual void setup(int flag=1); + virtual void setup(int); virtual void setup_minimal(int); virtual void run(int); virtual void cleanup(); diff --git a/src/run.cpp b/src/run.cpp index 3317545342..37af977e34 100644 --- a/src/run.cpp +++ b/src/run.cpp @@ -175,7 +175,7 @@ void Run::command(int narg, char **arg) if (preflag || update->first_update == 0) { lmp->init(); - update->integrate->setup(); + update->integrate->setup(1); } else output->setup(0); timer->init(); @@ -216,7 +216,7 @@ void Run::command(int narg, char **arg) if (preflag || iter == 0) { lmp->init(); - update->integrate->setup(); + update->integrate->setup(1); } else output->setup(0); timer->init(); diff --git a/src/verlet.h b/src/verlet.h index 29bd3f16b3..e71932a861 100644 --- a/src/verlet.h +++ b/src/verlet.h @@ -29,7 +29,7 @@ class Verlet : public Integrate { Verlet(class LAMMPS *, int, char **); virtual ~Verlet() {} virtual void init(); - virtual void setup(int flag=1); + virtual void setup(int flag); virtual void setup_minimal(int); virtual void run(int); void cleanup(); -- GitLab From 65acd233ce112a086b98f8a429ea4587625b10b9 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 22 Feb 2018 08:13:54 -0500 Subject: [PATCH 090/134] forgot to remove one default argument on a method derived from Integrate::setup() --- src/USER-INTEL/verlet_lrt_intel.h | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/USER-INTEL/verlet_lrt_intel.h b/src/USER-INTEL/verlet_lrt_intel.h index 0d7154ff64..7380cc6376 100644 --- a/src/USER-INTEL/verlet_lrt_intel.h +++ b/src/USER-INTEL/verlet_lrt_intel.h @@ -41,7 +41,7 @@ class VerletLRTIntel : public Verlet { VerletLRTIntel(class LAMMPS *, int, char **); virtual ~VerletLRTIntel(); virtual void init(); - virtual void setup(int flag = 1); + virtual void setup(int flag); virtual void run(int); protected: -- GitLab From 99d5957a01ceb51fbae8ec6d261c679ab06331f1 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 22 Feb 2018 08:42:36 -0500 Subject: [PATCH 091/134] make default argument of virtual function Neighbor::build() explicit --- src/KOKKOS/verlet_kokkos.cpp | 6 +++--- src/MC/fix_atom_swap.cpp | 10 +++++----- src/MC/fix_gcmc.cpp | 2 +- src/REPLICA/verlet_split.cpp | 2 +- src/USER-INTEL/verlet_lrt_intel.cpp | 4 ++-- src/USER-MISC/fix_srp.cpp | 2 +- src/USER-OMP/respa_omp.cpp | 6 +++--- src/USER-UEF/fix_nh_uef.cpp | 4 ++-- src/create_bonds.cpp | 2 +- src/delete_atoms.cpp | 2 +- src/min.cpp | 6 +++--- src/neighbor.h | 2 +- src/respa.cpp | 6 +++--- src/verlet.cpp | 6 +++--- 14 files changed, 30 insertions(+), 30 deletions(-) diff --git a/src/KOKKOS/verlet_kokkos.cpp b/src/KOKKOS/verlet_kokkos.cpp index 5fa03a0989..b2b107284e 100644 --- a/src/KOKKOS/verlet_kokkos.cpp +++ b/src/KOKKOS/verlet_kokkos.cpp @@ -119,7 +119,7 @@ void VerletKokkos::setup(int flag) atomKK->modified(Host,ALL_MASK); - neighbor->build(); + neighbor->build(1); neighbor->ncalls = 0; // compute all forces @@ -222,7 +222,7 @@ void VerletKokkos::setup_minimal(int flag) atomKK->modified(Host,ALL_MASK); - neighbor->build(); + neighbor->build(1); neighbor->ncalls = 0; } @@ -378,7 +378,7 @@ void VerletKokkos::run(int n) modify->pre_neighbor(); timer->stamp(Timer::MODIFY); } - neighbor->build(); + neighbor->build(1); timer->stamp(Timer::NEIGH); } diff --git a/src/MC/fix_atom_swap.cpp b/src/MC/fix_atom_swap.cpp index 80bebefec0..6500707bf3 100644 --- a/src/MC/fix_atom_swap.cpp +++ b/src/MC/fix_atom_swap.cpp @@ -316,7 +316,7 @@ void FixAtomSwap::pre_exchange() comm->borders(); if (domain->triclinic) domain->lamda2x(atom->nlocal+atom->nghost); if (modify->n_pre_neighbor) modify->pre_neighbor(); - neighbor->build(); + neighbor->build(1); energy_stored = energy_full(); @@ -366,7 +366,7 @@ int FixAtomSwap::attempt_semi_grand() comm->borders(); if (domain->triclinic) domain->lamda2x(atom->nlocal+atom->nghost); if (modify->n_pre_neighbor) modify->pre_neighbor(); - neighbor->build(); + neighbor->build(1); } else { comm->forward_comm_fix(this); } @@ -408,7 +408,7 @@ int FixAtomSwap::attempt_semi_grand() comm->borders(); if (domain->triclinic) domain->lamda2x(atom->nlocal+atom->nghost); if (modify->n_pre_neighbor) modify->pre_neighbor(); - neighbor->build(); + neighbor->build(1); } else { comm->forward_comm_fix(this); } @@ -447,7 +447,7 @@ int FixAtomSwap::attempt_swap() comm->borders(); if (domain->triclinic) domain->lamda2x(atom->nlocal+atom->nghost); if (modify->n_pre_neighbor) modify->pre_neighbor(); - neighbor->build(); + neighbor->build(1); } else { comm->forward_comm_fix(this); } @@ -489,7 +489,7 @@ int FixAtomSwap::attempt_swap() comm->borders(); if (domain->triclinic) domain->lamda2x(atom->nlocal+atom->nghost); if (modify->n_pre_neighbor) modify->pre_neighbor(); - neighbor->build(); + neighbor->build(1); } else { comm->forward_comm_fix(this); } diff --git a/src/MC/fix_gcmc.cpp b/src/MC/fix_gcmc.cpp index f6843eb0a3..0230084490 100644 --- a/src/MC/fix_gcmc.cpp +++ b/src/MC/fix_gcmc.cpp @@ -2250,7 +2250,7 @@ double FixGCMC::energy_full() comm->borders(); if (triclinic) domain->lamda2x(atom->nlocal+atom->nghost); if (modify->n_pre_neighbor) modify->pre_neighbor(); - neighbor->build(); + neighbor->build(1); int eflag = 1; int vflag = 0; diff --git a/src/REPLICA/verlet_split.cpp b/src/REPLICA/verlet_split.cpp index 4572170f34..4a30f8c00b 100644 --- a/src/REPLICA/verlet_split.cpp +++ b/src/REPLICA/verlet_split.cpp @@ -344,7 +344,7 @@ void VerletSplit::run(int n) if (triclinic) domain->lamda2x(atom->nlocal+atom->nghost); timer->stamp(Timer::COMM); if (n_pre_neighbor) modify->pre_neighbor(); - neighbor->build(); + neighbor->build(1); timer->stamp(Timer::NEIGH); } } diff --git a/src/USER-INTEL/verlet_lrt_intel.cpp b/src/USER-INTEL/verlet_lrt_intel.cpp index 9ff5f85176..1b9c305e9c 100644 --- a/src/USER-INTEL/verlet_lrt_intel.cpp +++ b/src/USER-INTEL/verlet_lrt_intel.cpp @@ -142,7 +142,7 @@ void VerletLRTIntel::setup(int flag) domain->image_check(); domain->box_too_small_check(); modify->setup_pre_neighbor(); - neighbor->build(); + neighbor->build(1); neighbor->ncalls = 0; // compute all forces @@ -276,7 +276,7 @@ void VerletLRTIntel::run(int n) modify->pre_neighbor(); timer->stamp(Timer::MODIFY); } - neighbor->build(); + neighbor->build(1); timer->stamp(Timer::NEIGH); } diff --git a/src/USER-MISC/fix_srp.cpp b/src/USER-MISC/fix_srp.cpp index e1e5f579b8..aeaf2f78ba 100644 --- a/src/USER-MISC/fix_srp.cpp +++ b/src/USER-MISC/fix_srp.cpp @@ -304,7 +304,7 @@ void FixSRP::setup_pre_force(int zz) domain->image_check(); domain->box_too_small_check(); modify->setup_pre_neighbor(); - neighbor->build(); + neighbor->build(1); neighbor->ncalls = 0; // new atom counts diff --git a/src/USER-OMP/respa_omp.cpp b/src/USER-OMP/respa_omp.cpp index aa4aa65a4f..e721842e48 100644 --- a/src/USER-OMP/respa_omp.cpp +++ b/src/USER-OMP/respa_omp.cpp @@ -107,7 +107,7 @@ void RespaOMP::setup() domain->image_check(); domain->box_too_small_check(); modify->setup_pre_neighbor(); - neighbor->build(); + neighbor->build(1); modify->setup_post_neighbor(); neighbor->ncalls = 0; @@ -200,7 +200,7 @@ void RespaOMP::setup_minimal(int flag) domain->image_check(); domain->box_too_small_check(); modify->setup_pre_neighbor(); - neighbor->build(); + neighbor->build(1); modify->setup_post_neighbor(); neighbor->ncalls = 0; } @@ -311,7 +311,7 @@ void RespaOMP::recurse(int ilevel) modify->pre_neighbor(); timer->stamp(Timer::MODIFY); } - neighbor->build(); + neighbor->build(1); timer->stamp(Timer::NEIGH); if (modify->n_post_neighbor) { modify->post_neighbor(); diff --git a/src/USER-UEF/fix_nh_uef.cpp b/src/USER-UEF/fix_nh_uef.cpp index dd639c34db..36494b0d49 100644 --- a/src/USER-UEF/fix_nh_uef.cpp +++ b/src/USER-UEF/fix_nh_uef.cpp @@ -734,7 +734,7 @@ void FixNHUef::end_of_step() comm->borders(); domain->lamda2x(atom->nlocal+atom->nghost); timer->stamp(Timer::COMM); - neighbor->build(); + neighbor->build(1); timer->stamp(Timer::NEIGH); } } @@ -754,7 +754,7 @@ void FixNHUef::post_run() comm->borders(); domain->lamda2x(atom->nlocal+atom->nghost); timer->stamp(Timer::COMM); - neighbor->build(); + neighbor->build(1); timer->stamp(Timer::NEIGH); } diff --git a/src/create_bonds.cpp b/src/create_bonds.cpp index 4752002ac9..48f12406b6 100644 --- a/src/create_bonds.cpp +++ b/src/create_bonds.cpp @@ -209,7 +209,7 @@ void CreateBonds::many() comm->exchange(); comm->borders(); if (domain->triclinic) domain->lamda2x(atom->nlocal+atom->nghost); - neighbor->build(); + neighbor->build(1); // build neighbor list this command needs based on earlier request diff --git a/src/delete_atoms.cpp b/src/delete_atoms.cpp index 489c5bf5d5..a5b15f5f52 100644 --- a/src/delete_atoms.cpp +++ b/src/delete_atoms.cpp @@ -311,7 +311,7 @@ void DeleteAtoms::delete_overlap(int narg, char **arg) comm->exchange(); comm->borders(); if (domain->triclinic) domain->lamda2x(atom->nlocal+atom->nghost); - neighbor->build(); + neighbor->build(1); // build neighbor list this command needs based on earlier request diff --git a/src/min.cpp b/src/min.cpp index 653cac71e6..0caa9a9acf 100644 --- a/src/min.cpp +++ b/src/min.cpp @@ -245,7 +245,7 @@ void Min::setup(int flag) domain->image_check(); domain->box_too_small_check(); modify->setup_pre_neighbor(); - neighbor->build(); + neighbor->build(1); modify->setup_post_neighbor(); neighbor->ncalls = 0; @@ -345,7 +345,7 @@ void Min::setup_minimal(int flag) domain->image_check(); domain->box_too_small_check(); modify->setup_pre_neighbor(); - neighbor->build(); + neighbor->build(1); modify->setup_post_neighbor(); neighbor->ncalls = 0; } @@ -508,7 +508,7 @@ double Min::energy_force(int resetflag) modify->min_pre_neighbor(); timer->stamp(Timer::MODIFY); } - neighbor->build(); + neighbor->build(1); timer->stamp(Timer::NEIGH); if (modify->n_min_post_neighbor) { modify->min_post_neighbor(); diff --git a/src/neighbor.h b/src/neighbor.h index 9244bc575d..c054cddb2b 100644 --- a/src/neighbor.h +++ b/src/neighbor.h @@ -111,7 +111,7 @@ class Neighbor : protected Pointers { int decide(); // decide whether to build or not virtual int check_distance(); // check max distance moved since last build void setup_bins(); // setup bins based on box and cutoff - virtual void build(int topoflag=1); // build all perpetual neighbor lists + virtual void build(int); // build all perpetual neighbor lists virtual void build_topology(); // pairwise topology neighbor lists void build_one(class NeighList *list, int preflag=0); // create a one-time pairwise neigh list diff --git a/src/respa.cpp b/src/respa.cpp index 23cd941834..18630c06d6 100644 --- a/src/respa.cpp +++ b/src/respa.cpp @@ -441,7 +441,7 @@ void Respa::setup(int flag) domain->image_check(); domain->box_too_small_check(); modify->setup_pre_neighbor(); - neighbor->build(); + neighbor->build(1); modify->setup_post_neighbor(); neighbor->ncalls = 0; @@ -517,7 +517,7 @@ void Respa::setup_minimal(int flag) domain->image_check(); domain->box_too_small_check(); modify->setup_pre_neighbor(); - neighbor->build(); + neighbor->build(1); modify->setup_post_neighbor(); neighbor->ncalls = 0; } @@ -668,7 +668,7 @@ void Respa::recurse(int ilevel) modify->pre_neighbor(); timer->stamp(Timer::MODIFY); } - neighbor->build(); + neighbor->build(1); timer->stamp(Timer::NEIGH); if (modify->n_post_neighbor) { modify->post_neighbor(); diff --git a/src/verlet.cpp b/src/verlet.cpp index d74906556b..019f3f2f05 100644 --- a/src/verlet.cpp +++ b/src/verlet.cpp @@ -120,7 +120,7 @@ void Verlet::setup(int flag) domain->image_check(); domain->box_too_small_check(); modify->setup_pre_neighbor(); - neighbor->build(); + neighbor->build(1); modify->setup_post_neighbor(); neighbor->ncalls = 0; @@ -182,7 +182,7 @@ void Verlet::setup_minimal(int flag) domain->image_check(); domain->box_too_small_check(); modify->setup_pre_neighbor(); - neighbor->build(); + neighbor->build(1); modify->setup_post_neighbor(); neighbor->ncalls = 0; } @@ -284,7 +284,7 @@ void Verlet::run(int n) modify->pre_neighbor(); timer->stamp(Timer::MODIFY); } - neighbor->build(); + neighbor->build(1); timer->stamp(Timer::NEIGH); if (n_post_neighbor) { modify->post_neighbor(); -- GitLab From bfdf464ee3ed2be28a6faf42f6ead28516e9eb66 Mon Sep 17 00:00:00 2001 From: "Steven J. Plimpton" Date: Thu, 22 Feb 2018 08:46:03 -0700 Subject: [PATCH 092/134] patch 22Feb18 --- doc/src/Manual.txt | 4 ++-- src/version.h | 2 +- 2 files changed, 3 insertions(+), 3 deletions(-) diff --git a/doc/src/Manual.txt b/doc/src/Manual.txt index 72839da8dc..ac6bfee64a 100644 --- a/doc/src/Manual.txt +++ b/doc/src/Manual.txt @@ -1,7 +1,7 @@ LAMMPS Users Manual - + @@ -21,7 +21,7 @@

    LAMMPS Documentation :c,h3 -5 Feb 2018 version :c,h4 +22 Feb 2018 version :c,h4 Version info: :h4 diff --git a/src/version.h b/src/version.h index ad4b632883..8342aa8ef1 100644 --- a/src/version.h +++ b/src/version.h @@ -1 +1 @@ -#define LAMMPS_VERSION "5 Feb 2018" +#define LAMMPS_VERSION "22 Feb 2018" -- GitLab From 939b1b2d05257ef627d64396878b52cb9a17b160 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Thu, 22 Feb 2018 14:27:23 -0700 Subject: [PATCH 093/134] Workaround issue in pair_snap_kokkos_impl --- src/KOKKOS/pair_snap_kokkos_impl.h | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/KOKKOS/pair_snap_kokkos_impl.h b/src/KOKKOS/pair_snap_kokkos_impl.h index b2c8bbcd99..6165c3e9f7 100644 --- a/src/KOKKOS/pair_snap_kokkos_impl.h +++ b/src/KOKKOS/pair_snap_kokkos_impl.h @@ -188,7 +188,7 @@ void PairSNAPKokkos::compute(int eflag_in, int vflag_in) int team_size_max = Kokkos::TeamPolicy::team_size_max(*this); int vector_length = 8; #ifdef KOKKOS_ENABLE_CUDA - int team_size = 20;//max_neighs; + int team_size = 32;//max_neighs; if (team_size*vector_length > team_size_max) team_size = team_size_max/vector_length; #else -- GitLab From 523978b4c7d536cff704e599b51b2a94868f7e9c Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 23 Feb 2018 12:04:15 +0100 Subject: [PATCH 094/134] dead code and uninitialized variables detected by clang --- src/USER-MISC/pair_edip_multi.cpp | 2 +- src/USER-OMP/pair_lj_long_tip4p_long_omp.cpp | 1 + 2 files changed, 2 insertions(+), 1 deletion(-) diff --git a/src/USER-MISC/pair_edip_multi.cpp b/src/USER-MISC/pair_edip_multi.cpp index d52b2e4a47..3345549ae3 100644 --- a/src/USER-MISC/pair_edip_multi.cpp +++ b/src/USER-MISC/pair_edip_multi.cpp @@ -364,7 +364,7 @@ void PairEDIPMulti::edip_fc(double r, Param *param, double &f, double &fdr) double c = param->cutoffC; double alpha = param->alpha; double x; - double v1, v2, v3; + double v1, v2; if(r < c + 1E-6) { diff --git a/src/USER-OMP/pair_lj_long_tip4p_long_omp.cpp b/src/USER-OMP/pair_lj_long_tip4p_long_omp.cpp index c6490b0824..60445d2d86 100644 --- a/src/USER-OMP/pair_lj_long_tip4p_long_omp.cpp +++ b/src/USER-OMP/pair_lj_long_tip4p_long_omp.cpp @@ -1700,6 +1700,7 @@ void PairLJLongTIP4PLongOMP::eval_outer(int iifrom, int iito, ThrData * const th jnum = numneigh[i]; offseti = offset[itype]; lj1i = lj1[itype]; lj2i = lj2[itype]; lj3i = lj3[itype]; lj4i = lj4[itype]; + fxtmp = fytmp = fztmp = 0.0; for (jj = 0; jj < jnum; jj++) { j = jlist[jj]; -- GitLab From 0003bb6766d79e87fb18bb9e7bbf0c7a0c1f7e49 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 23 Feb 2018 14:20:39 +0100 Subject: [PATCH 095/134] merge capture regions, so the library interface code can compiled with exceptions --- src/library.cpp | 12 +++++------- 1 file changed, 5 insertions(+), 7 deletions(-) diff --git a/src/library.cpp b/src/library.cpp index 0544aa5a4a..f0bd7f7ca6 100644 --- a/src/library.cpp +++ b/src/library.cpp @@ -276,13 +276,6 @@ void lammps_commands_string(void *ptr, char *str) { LAMMPS *lmp = (LAMMPS *) ptr; - BEGIN_CAPTURE - { - if (lmp->update->whichflag != 0) - lmp->error->all(FLERR,"Library error: issuing LAMMPS command during run"); - } - END_CAPTURE - // make copy of str so can strtok() it int n = strlen(str) + 1; @@ -291,6 +284,11 @@ void lammps_commands_string(void *ptr, char *str) BEGIN_CAPTURE { + if (lmp->update->whichflag != 0) { + delete [] copy; + lmp->error->all(FLERR,"Library error: issuing LAMMPS command during run"); + } + char *ptr = copy; for (int i=0; i < n-1; ++i) { -- GitLab From f3cf407a21511fa902bdc732955ec26b78a6555f Mon Sep 17 00:00:00 2001 From: Giacomo Fiorin Date: Fri, 23 Feb 2018 08:34:53 -0500 Subject: [PATCH 096/134] Collected fixes and updates to Colvars library MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit This commit includes several fixes to moving restraints; also added is support for runtime integration of 2D and 3D PMFs from ABF. Mostly changes to existing member functions, with few additions in classes not directly accessible by LAMMPS. Also removed are calls to std::pow(), replaced by a copy of MathSpecial::powint(). Relevant commits in Colvars repository: 7307b5c 2017-12-14 Doc improvements [Giacomo Fiorin] 7f86f37 2017-12-14 Allow K-changing restraints computing accumulated work; fix staged-k TI estimator [Giacomo Fiorin] 7c1c175 2017-12-14 Fix 1D ABF trying to do pABF [Jérôme Hénin] b94aa7e 2017-11-16 Unify PMF output for 1D, 2D and 3D in ABF [Jérôme Hénin] 771a88f 2017-11-15 Poisson integration for all BC in 2d and 3d [Jérôme Hénin] 6af4d60 2017-12-01 Print message when issuing cv delete in VMD [Giacomo Fiorin] 4413972 2017-11-30 Check for homogeneous colvar to set it periodic [Jérôme Hénin] 95fe4b2 2017-11-06 Allow abf_integrate to start in bin with 1 sample [Jérôme Hénin] 06eea27 2017-10-23 Shorten a few constructs by using the power function [Giacomo Fiorin] 3165dfb 2017-10-20 Move includes of colvarproxy.h from headers to files [Giacomo Fiorin] 32a867b 2017-10-20 Add optimized powint function from LAMMPS headers [Giacomo Fiorin] 3ad070a 2017-10-20 Remove some unused includes, isolate calls to std::pow() [Giacomo Fiorin] 0aaf540 2017-10-20 Replace all calls to std::pow() where the exponent is not an integer [Giacomo Fiorin] --- doc/src/PDF/colvars-refman-lammps.pdf | Bin 600504 -> 608198 bytes lib/colvars/colvar.cpp | 2 +- lib/colvars/colvar.h | 16 +- lib/colvars/colvar_UIestimator.h | 4 +- lib/colvars/colvaratoms.cpp | 2 + lib/colvars/colvaratoms.h | 1 + lib/colvars/colvarbias.cpp | 1 + lib/colvars/colvarbias_abf.cpp | 247 +++++-- lib/colvars/colvarbias_abf.h | 62 +- lib/colvars/colvarbias_alb.cpp | 66 +- lib/colvars/colvarbias_histogram.cpp | 14 +- lib/colvars/colvarbias_meta.cpp | 3 +- lib/colvars/colvarbias_restraint.cpp | 189 +++-- lib/colvars/colvarbias_restraint.h | 22 +- lib/colvars/colvarcomp.h | 64 +- lib/colvars/colvarcomp_distances.cpp | 33 +- lib/colvars/colvardeps.cpp | 11 +- lib/colvars/colvardeps.h | 2 + lib/colvars/colvargrid.cpp | 698 +++++++++++++++++- lib/colvars/colvargrid.h | 276 +++++-- lib/colvars/colvarmodule.cpp | 141 +++- lib/colvars/colvarmodule.h | 115 +-- lib/colvars/colvarparse.cpp | 3 +- lib/colvars/colvarproxy.cpp | 162 +++- lib/colvars/colvarproxy.h | 57 +- lib/colvars/colvars_version.h | 2 +- lib/colvars/colvarscript.cpp | 12 +- src/USER-COLVARS/colvarproxy_lammps_version.h | 2 +- 28 files changed, 1776 insertions(+), 431 deletions(-) diff --git a/doc/src/PDF/colvars-refman-lammps.pdf b/doc/src/PDF/colvars-refman-lammps.pdf index daa1393269b953d569aff9846a135480dcdd42c7..2d28758819a9a7a0dac700cd4a8239f51257b8e1 100644 GIT binary patch delta 229816 zcmdmSS>;&2>I8Fs14}M_pVYkck_-hyQwxLX4<|8d)UOS{op;+pp!R$CndDCwLR3_} zjJlX^rUZ&)>^itC;*D5kqRy?faIw8hrkMQwWqU=pFmKysCQgsfMQP8@^d^Y}Iw>i6 z7CKoj<=og&y(hwL&eI?2^NtATbZZ=%(&EwKEhKcjsB7^CM?*bM z$HE@PWfuLOOX{a2#HUPIaw9=yagI>&BpdEaOOGs4ndvB=!KCTwvhql#V`iV?vL4Sn zOLY#$xkb*JlrqKGZsMFz3>?xy4i1kwzNhvXPMqR)L}HzjRv zd^rDrUGI=&MbmMc87xmM3KW{ATTE$PYs1-fP&uYakZpberGzO#EBdf;)m+_KWp6*+JiN!c#>aU1pGj%k3ghhS 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    LAMMPS Documentation :c,h3 -22 Feb 2018 version :c,h4 +8 Mar 2018 version :c,h4 Version info: :h4 diff --git a/src/version.h b/src/version.h index 8342aa8ef1..2ca19eaed7 100644 --- a/src/version.h +++ b/src/version.h @@ -1 +1 @@ -#define LAMMPS_VERSION "22 Feb 2018" +#define LAMMPS_VERSION "8 Mar 2018" -- GitLab From 39786b17407dd03a501f8582df53bd56a25d16f7 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Thu, 8 Mar 2018 10:57:08 -0700 Subject: [PATCH 118/134] Update Kokkos library to r2.6.00 --- lib/kokkos/CHANGELOG.md | 44 + lib/kokkos/CMakeLists.txt | 14 +- lib/kokkos/Copyright.txt | 2 +- lib/kokkos/HOW_TO_SNAPSHOT | 2 +- lib/kokkos/LICENSE | 2 +- lib/kokkos/Makefile.kokkos | 116 +- lib/kokkos/README | 213 +- lib/kokkos/algorithms/src/Kokkos_Random.hpp | 150 +- lib/kokkos/algorithms/src/Kokkos_Sort.hpp | 48 +- lib/kokkos/algorithms/unit_tests/TestCuda.cpp | 7 +- .../algorithms/unit_tests/TestOpenMP.cpp | 17 +- lib/kokkos/algorithms/unit_tests/TestROCm.cpp | 6 +- .../algorithms/unit_tests/TestRandom.hpp | 2 +- .../algorithms/unit_tests/TestSerial.cpp | 5 +- lib/kokkos/algorithms/unit_tests/TestSort.hpp | 104 +- .../algorithms/unit_tests/TestThreads.cpp | 17 +- .../algorithms/unit_tests/UnitTestMain.cpp | 8 +- lib/kokkos/benchmarks/atomic/Makefile | 2 +- .../benchmark_suite/scripts/run_tests.bash | 4 +- .../benchmarks/bytes_and_flops/bench.hpp | 2 +- .../bytes_and_flops/bench_stride.hpp | 2 +- .../bytes_and_flops/bench_unroll_stride.hpp | 2 +- .../benchmarks/bytes_and_flops/main.cpp | 2 +- lib/kokkos/benchmarks/gather/gather.hpp | 2 +- .../benchmarks/gather/gather_unroll.hpp | 2 +- lib/kokkos/benchmarks/gather/main.cpp | 2 +- .../benchmarks/policy_performance/main.cpp | 2 +- .../policy_performance/policy_perf_test.hpp | 2 +- lib/kokkos/cmake/Modules/FindHWLOC.cmake | 6 +- lib/kokkos/cmake/kokkos_build.cmake | 36 +- lib/kokkos/cmake/kokkos_options.cmake | 6 +- lib/kokkos/cmake/kokkos_settings.cmake | 87 +- lib/kokkos/cmake/tribits.cmake | 7 +- lib/kokkos/config/configure_compton_cpu.sh | 190 -- lib/kokkos/config/configure_compton_mic.sh | 186 -- lib/kokkos/config/configure_kokkos.sh | 293 -- lib/kokkos/config/configure_kokkos_bgq.sh | 88 - lib/kokkos/config/configure_kokkos_dev.sh | 216 -- lib/kokkos/config/configure_kokkos_nvidia.sh | 204 -- lib/kokkos/config/configure_shannon.sh | 190 -- ...nfigure_tpetra_kokkos_cuda_nvcc_wrapper.sh | 140 - .../kokkos-trilinos-integration-procedure.txt | 148 - .../config/kokkos_dev/config-core-all.sh | 110 - .../kokkos_dev/config-core-cuda-omp-hwloc.sh | 104 - .../config/kokkos_dev/config-core-cuda.sh | 88 - .../kokkos_dev/config-core-cxx11-omp.sh | 84 - .../config/kokkos_dev/config-core-dbg-none.sh | 78 - .../kokkos_dev/config-core-intel-cuda-omp.sh | 89 - .../kokkos_dev/config-core-intel-omp.sh | 84 - .../config/kokkos_dev/config-core-omp.sh | 77 - .../kokkos_dev/config-core-threads-hwloc.sh | 87 - lib/kokkos/config/nvcc_wrapper | 340 -- lib/kokkos/config/test_all_sandia | 106 +- .../containers/performance_tests/TestCuda.cpp | 2 +- .../performance_tests/TestDynRankView.hpp | 26 +- .../performance_tests/TestGlobal2LocalIds.hpp | 8 +- .../containers/performance_tests/TestMain.cpp | 2 +- .../performance_tests/TestOpenMP.cpp | 2 +- .../containers/performance_tests/TestROCm.cpp | 2 +- .../performance_tests/TestScatterView.hpp | 2 +- .../performance_tests/TestThreads.cpp | 2 +- .../TestUnorderedMapPerformance.hpp | 2 +- lib/kokkos/containers/src/Kokkos_Bitset.hpp | 22 +- lib/kokkos/containers/src/Kokkos_DualView.hpp | 60 +- .../containers/src/Kokkos_DynRankView.hpp | 333 +- .../containers/src/Kokkos_DynamicView.hpp | 387 ++- .../containers/src/Kokkos_ErrorReporter.hpp | 10 +- .../containers/src/Kokkos_Functional.hpp | 2 +- .../containers/src/Kokkos_ScatterView.hpp | 11 +- .../containers/src/Kokkos_StaticCrsGraph.hpp | 12 +- .../containers/src/Kokkos_UnorderedMap.hpp | 36 +- lib/kokkos/containers/src/Kokkos_Vector.hpp | 2 +- .../src/impl/Kokkos_Bitset_impl.hpp | 4 +- .../src/impl/Kokkos_Functional_impl.hpp | 2 +- .../impl/Kokkos_StaticCrsGraph_factory.hpp | 2 +- .../src/impl/Kokkos_UnorderedMap_impl.cpp | 2 +- .../src/impl/Kokkos_UnorderedMap_impl.hpp | 14 +- .../containers/unit_tests/TestBitset.hpp | 2 +- lib/kokkos/containers/unit_tests/TestCuda.cpp | 6 +- .../containers/unit_tests/TestDualView.hpp | 8 +- .../containers/unit_tests/TestDynViewAPI.hpp | 565 ++-- .../containers/unit_tests/TestDynamicView.hpp | 273 +- .../unit_tests/TestErrorReporter.hpp | 2 +- .../containers/unit_tests/TestOpenMP.cpp | 5 +- lib/kokkos/containers/unit_tests/TestROCm.cpp | 2 +- .../containers/unit_tests/TestScatterView.hpp | 4 +- .../containers/unit_tests/TestSerial.cpp | 4 +- .../unit_tests/TestStaticCrsGraph.hpp | 24 +- .../containers/unit_tests/TestThreads.cpp | 17 +- .../unit_tests/TestUnorderedMap.hpp | 2 +- .../containers/unit_tests/TestVector.hpp | 2 +- .../TestViewCtorPropEmbeddedDim.hpp | 2 +- .../containers/unit_tests/UnitTestMain.cpp | 9 +- lib/kokkos/core/perf_test/Makefile | 1 + .../core/perf_test/PerfTestBlasKernels.hpp | 10 +- lib/kokkos/core/perf_test/PerfTestDriver.hpp | 2 +- .../core/perf_test/PerfTestGramSchmidt.cpp | 8 +- lib/kokkos/core/perf_test/PerfTestHexGrad.cpp | 2 +- lib/kokkos/core/perf_test/PerfTestMDRange.hpp | 2 +- lib/kokkos/core/perf_test/PerfTestMain.cpp | 2 +- .../core/perf_test/PerfTest_Category.hpp | 2 +- .../perf_test/PerfTest_CustomReduction.cpp | 2 +- .../core/perf_test/PerfTest_ViewCopy.cpp | 445 +++ lib/kokkos/core/perf_test/test_atomic.cpp | 2 +- lib/kokkos/core/perf_test/test_mempool.cpp | 2 +- lib/kokkos/core/perf_test/test_taskdag.cpp | 2 +- .../src/Cuda/KokkosExp_Cuda_IterateTile.hpp | 2 +- .../KokkosExp_Cuda_IterateTile_Refactor.hpp | 2 +- lib/kokkos/core/src/Cuda/Kokkos_CudaExec.hpp | 2 +- lib/kokkos/core/src/Cuda/Kokkos_CudaSpace.cpp | 8 +- .../core/src/Cuda/Kokkos_Cuda_Alloc.hpp | 2 +- .../core/src/Cuda/Kokkos_Cuda_Error.hpp | 2 +- lib/kokkos/core/src/Cuda/Kokkos_Cuda_Impl.cpp | 29 +- .../core/src/Cuda/Kokkos_Cuda_Internal.hpp | 2 +- .../core/src/Cuda/Kokkos_Cuda_Locks.cpp | 2 +- .../core/src/Cuda/Kokkos_Cuda_Locks.hpp | 19 +- .../core/src/Cuda/Kokkos_Cuda_Parallel.hpp | 158 +- .../core/src/Cuda/Kokkos_Cuda_ReduceScan.hpp | 35 +- lib/kokkos/core/src/Cuda/Kokkos_Cuda_Task.cpp | 88 +- lib/kokkos/core/src/Cuda/Kokkos_Cuda_Task.hpp | 292 +- lib/kokkos/core/src/Cuda/Kokkos_Cuda_Team.hpp | 18 +- .../core/src/Cuda/Kokkos_Cuda_UniqueToken.hpp | 2 +- .../src/Cuda/Kokkos_Cuda_Vectorization.hpp | 2 +- .../Kokkos_Cuda_Version_9_8_Compatibility.hpp | 58 + lib/kokkos/core/src/Cuda/Kokkos_Cuda_View.hpp | 10 +- .../src/Cuda/Kokkos_Cuda_WorkGraphPolicy.hpp | 2 +- .../core/src/Cuda/Kokkos_Cuda_abort.hpp | 2 +- .../core/src/KokkosExp_MDRangePolicy.hpp | 98 +- lib/kokkos/core/src/Kokkos_AnonymousSpace.hpp | 127 + lib/kokkos/core/src/Kokkos_Array.hpp | 2 +- lib/kokkos/core/src/Kokkos_Atomic.hpp | 15 +- lib/kokkos/core/src/Kokkos_Complex.hpp | 4 +- lib/kokkos/core/src/Kokkos_Concepts.hpp | 2 +- lib/kokkos/core/src/Kokkos_CopyViews.hpp | 1720 +++++++++++ lib/kokkos/core/src/Kokkos_Core.hpp | 27 +- lib/kokkos/core/src/Kokkos_Core_fwd.hpp | 9 +- lib/kokkos/core/src/Kokkos_Crs.hpp | 10 +- lib/kokkos/core/src/Kokkos_Cuda.hpp | 2 +- lib/kokkos/core/src/Kokkos_CudaSpace.hpp | 2 +- lib/kokkos/core/src/Kokkos_ExecPolicy.hpp | 234 +- lib/kokkos/core/src/Kokkos_HBWSpace.hpp | 2 +- lib/kokkos/core/src/Kokkos_HostSpace.hpp | 2 +- lib/kokkos/core/src/Kokkos_Layout.hpp | 2 +- lib/kokkos/core/src/Kokkos_Macros.hpp | 15 +- lib/kokkos/core/src/Kokkos_MasterLock.hpp | 2 +- lib/kokkos/core/src/Kokkos_MemoryPool.hpp | 12 +- lib/kokkos/core/src/Kokkos_MemoryTraits.hpp | 2 +- lib/kokkos/core/src/Kokkos_NumericTraits.hpp | 2 +- lib/kokkos/core/src/Kokkos_OpenMP.hpp | 4 +- lib/kokkos/core/src/Kokkos_OpenMPTarget.hpp | 2 +- .../core/src/Kokkos_OpenMPTargetSpace.hpp | 2 +- lib/kokkos/core/src/Kokkos_Pair.hpp | 2 +- lib/kokkos/core/src/Kokkos_Parallel.hpp | 2 +- .../core/src/Kokkos_Parallel_Reduce.hpp | 237 +- .../src/Kokkos_Profiling_ProfileSection.hpp | 2 +- lib/kokkos/core/src/Kokkos_Qthreads.hpp | 2 +- lib/kokkos/core/src/Kokkos_ROCm.hpp | 12 +- lib/kokkos/core/src/Kokkos_ROCmSpace.hpp | 2 +- lib/kokkos/core/src/Kokkos_ScratchSpace.hpp | 2 +- lib/kokkos/core/src/Kokkos_Serial.hpp | 41 +- lib/kokkos/core/src/Kokkos_TaskPolicy.hpp | 2 +- lib/kokkos/core/src/Kokkos_TaskScheduler.hpp | 14 +- lib/kokkos/core/src/Kokkos_Threads.hpp | 2 +- lib/kokkos/core/src/Kokkos_Timer.hpp | 2 +- lib/kokkos/core/src/Kokkos_UniqueToken.hpp | 2 +- lib/kokkos/core/src/Kokkos_Vectorization.hpp | 2 +- lib/kokkos/core/src/Kokkos_View.hpp | 1772 +++++------ .../core/src/Kokkos_WorkGraphPolicy.hpp | 4 +- lib/kokkos/core/src/Kokkos_hwloc.hpp | 2 +- .../core/src/Makefile.generate_build_files | 23 +- .../core/src/OpenMP/Kokkos_OpenMP_Exec.cpp | 7 +- .../core/src/OpenMP/Kokkos_OpenMP_Exec.hpp | 8 +- .../src/OpenMP/Kokkos_OpenMP_Parallel.hpp | 15 +- .../core/src/OpenMP/Kokkos_OpenMP_Task.cpp | 2 +- .../core/src/OpenMP/Kokkos_OpenMP_Task.hpp | 2 +- .../core/src/OpenMP/Kokkos_OpenMP_Team.hpp | 28 +- .../OpenMP/Kokkos_OpenMP_WorkGraphPolicy.hpp | 2 +- .../OpenMPTarget/Kokkos_OpenMPTargetSpace.cpp | 2 +- .../OpenMPTarget/Kokkos_OpenMPTarget_Exec.cpp | 2 +- .../OpenMPTarget/Kokkos_OpenMPTarget_Exec.hpp | 28 +- .../Kokkos_OpenMPTarget_Parallel.hpp | 2 +- .../OpenMPTarget/Kokkos_OpenMPTarget_Task.cpp | 2 +- .../OpenMPTarget/Kokkos_OpenMPTarget_Task.hpp | 2 +- .../core/src/Qthreads/Kokkos_QthreadsExec.cpp | 2 +- .../core/src/Qthreads/Kokkos_QthreadsExec.hpp | 2 +- .../src/Qthreads/Kokkos_Qthreads_Parallel.hpp | 2 +- .../src/Qthreads/Kokkos_Qthreads_Task.cpp | 2 +- .../src/Qthreads/Kokkos_Qthreads_Task.hpp | 2 +- .../Qthreads/Kokkos_Qthreads_TaskQueue.hpp | 2 +- .../Kokkos_Qthreads_TaskQueue_impl.hpp | 2 +- .../KokkosExp_ROCm_IterateTile_Refactor.hpp | 2750 +++++++++++++++++ .../core/src/ROCm/Kokkos_ROCm_Atomic.hpp | 42 +- .../core/src/ROCm/Kokkos_ROCm_Config.hpp | 2 +- lib/kokkos/core/src/ROCm/Kokkos_ROCm_Exec.cpp | 2 +- lib/kokkos/core/src/ROCm/Kokkos_ROCm_Exec.hpp | 125 +- lib/kokkos/core/src/ROCm/Kokkos_ROCm_Impl.cpp | 10 +- .../core/src/ROCm/Kokkos_ROCm_Invoke.hpp | 2 +- lib/kokkos/core/src/ROCm/Kokkos_ROCm_Join.hpp | 2 +- .../core/src/ROCm/Kokkos_ROCm_Parallel.hpp | 129 +- .../core/src/ROCm/Kokkos_ROCm_Reduce.hpp | 2 +- .../core/src/ROCm/Kokkos_ROCm_ReduceScan.hpp | 2 +- lib/kokkos/core/src/ROCm/Kokkos_ROCm_Scan.hpp | 2 +- .../core/src/ROCm/Kokkos_ROCm_Space.cpp | 2 +- lib/kokkos/core/src/ROCm/Kokkos_ROCm_Task.cpp | 2 +- lib/kokkos/core/src/ROCm/Kokkos_ROCm_Task.hpp | 2 +- lib/kokkos/core/src/ROCm/Kokkos_ROCm_Tile.hpp | 2 +- .../src/ROCm/Kokkos_ROCm_Vectorization.hpp | 2 +- .../core/src/Threads/Kokkos_ThreadsExec.cpp | 6 +- .../core/src/Threads/Kokkos_ThreadsExec.hpp | 2 +- .../src/Threads/Kokkos_ThreadsExec_base.cpp | 2 +- .../core/src/Threads/Kokkos_ThreadsTeam.hpp | 28 +- .../src/Threads/Kokkos_Threads_Parallel.hpp | 7 +- .../Kokkos_Threads_WorkGraphPolicy.hpp | 2 +- .../src/impl/KokkosExp_Host_IterateTile.hpp | 2 +- .../core/src/impl/KokkosExp_ViewMapping.hpp | 2 +- .../core/src/impl/Kokkos_AnalyzePolicy.hpp | 2 +- .../core/src/impl/Kokkos_Atomic_Assembly.hpp | 2 +- .../Kokkos_Atomic_Compare_Exchange_Strong.hpp | 14 +- .../core/src/impl/Kokkos_Atomic_Decrement.hpp | 33 +- .../core/src/impl/Kokkos_Atomic_Exchange.hpp | 22 +- .../core/src/impl/Kokkos_Atomic_Fetch_Add.hpp | 13 +- .../core/src/impl/Kokkos_Atomic_Fetch_And.hpp | 13 +- .../core/src/impl/Kokkos_Atomic_Fetch_Or.hpp | 13 +- .../core/src/impl/Kokkos_Atomic_Fetch_Sub.hpp | 13 +- .../core/src/impl/Kokkos_Atomic_Generic.hpp | 6 +- .../core/src/impl/Kokkos_Atomic_Increment.hpp | 30 +- .../core/src/impl/Kokkos_Atomic_View.hpp | 14 +- .../core/src/impl/Kokkos_Atomic_Windows.hpp | 2 +- lib/kokkos/core/src/impl/Kokkos_BitOps.hpp | 6 +- .../core/src/impl/Kokkos_CPUDiscovery.cpp | 2 +- .../core/src/impl/Kokkos_CPUDiscovery.hpp | 2 +- lib/kokkos/core/src/impl/Kokkos_ClockTic.hpp | 2 +- .../core/src/impl/Kokkos_ConcurrentBitset.hpp | 2 +- lib/kokkos/core/src/impl/Kokkos_Core.cpp | 36 +- lib/kokkos/core/src/impl/Kokkos_Error.cpp | 2 +- lib/kokkos/core/src/impl/Kokkos_Error.hpp | 2 +- .../core/src/impl/Kokkos_ExecPolicy.cpp | 2 +- .../core/src/impl/Kokkos_FunctorAdapter.hpp | 584 +++- .../core/src/impl/Kokkos_FunctorAnalysis.hpp | 87 +- lib/kokkos/core/src/impl/Kokkos_HBWSpace.cpp | 2 +- .../core/src/impl/Kokkos_HostBarrier.cpp | 16 +- .../core/src/impl/Kokkos_HostBarrier.hpp | 2 +- lib/kokkos/core/src/impl/Kokkos_HostSpace.cpp | 2 +- .../core/src/impl/Kokkos_HostThreadTeam.cpp | 2 +- .../core/src/impl/Kokkos_HostThreadTeam.hpp | 15 +- .../core/src/impl/Kokkos_MemoryPool.cpp | 2 +- .../core/src/impl/Kokkos_Memory_Fence.hpp | 2 +- lib/kokkos/core/src/impl/Kokkos_OldMacros.hpp | 2 +- .../core/src/impl/Kokkos_PhysicalLayout.hpp | 6 +- .../src/impl/Kokkos_Profiling_DeviceInfo.hpp | 2 +- .../src/impl/Kokkos_Profiling_Interface.cpp | 46 +- .../src/impl/Kokkos_Profiling_Interface.hpp | 58 +- lib/kokkos/core/src/impl/Kokkos_Serial.cpp | 2 +- .../core/src/impl/Kokkos_Serial_Task.cpp | 2 +- .../core/src/impl/Kokkos_Serial_Task.hpp | 2 +- .../impl/Kokkos_Serial_WorkGraphPolicy.hpp | 2 +- .../core/src/impl/Kokkos_SharedAlloc.cpp | 23 +- .../core/src/impl/Kokkos_SharedAlloc.hpp | 43 +- lib/kokkos/core/src/impl/Kokkos_Spinwait.cpp | 75 +- lib/kokkos/core/src/impl/Kokkos_Spinwait.hpp | 52 +- .../core/src/impl/Kokkos_StaticAssert.hpp | 2 +- lib/kokkos/core/src/impl/Kokkos_Tags.hpp | 2 +- lib/kokkos/core/src/impl/Kokkos_TaskQueue.hpp | 19 +- .../core/src/impl/Kokkos_TaskQueue_impl.hpp | 4 +- lib/kokkos/core/src/impl/Kokkos_Timer.hpp | 2 +- lib/kokkos/core/src/impl/Kokkos_Traits.hpp | 2 +- lib/kokkos/core/src/impl/Kokkos_Utilities.hpp | 2 +- lib/kokkos/core/src/impl/Kokkos_ViewArray.hpp | 2 +- lib/kokkos/core/src/impl/Kokkos_ViewCtor.hpp | 2 +- .../core/src/impl/Kokkos_ViewMapping.hpp | 42 +- lib/kokkos/core/src/impl/Kokkos_ViewTile.hpp | 2 +- .../core/src/impl/Kokkos_Volatile_Load.hpp | 2 +- lib/kokkos/core/src/impl/Kokkos_hwloc.cpp | 2 +- lib/kokkos/core/unit_test/CMakeLists.txt | 49 + lib/kokkos/core/unit_test/Makefile | 56 +- lib/kokkos/core/unit_test/TestAggregate.hpp | 2 +- lib/kokkos/core/unit_test/TestAtomic.hpp | 2 +- .../core/unit_test/TestAtomicOperations.hpp | 2 +- lib/kokkos/core/unit_test/TestAtomicViews.hpp | 33 +- lib/kokkos/core/unit_test/TestCXX11.hpp | 2 +- .../core/unit_test/TestCXX11Deduction.hpp | 2 +- .../core/unit_test/TestCompilerMacros.hpp | 4 +- lib/kokkos/core/unit_test/TestComplex.hpp | 2 +- .../core/unit_test/TestConcurrentBitset.hpp | 2 +- lib/kokkos/core/unit_test/TestCrs.hpp | 2 +- .../unit_test/TestDefaultDeviceTypeInit.hpp | 2 +- .../core/unit_test/TestFunctorAnalysis.hpp | 2 +- lib/kokkos/core/unit_test/TestHWLOC.cpp | 2 +- lib/kokkos/core/unit_test/TestInit.hpp | 2 +- lib/kokkos/core/unit_test/TestMDRange.hpp | 502 ++- lib/kokkos/core/unit_test/TestMemoryPool.hpp | 2 +- .../core/unit_test/TestPolicyConstruction.hpp | 159 +- lib/kokkos/core/unit_test/TestRange.hpp | 2 +- lib/kokkos/core/unit_test/TestReduce.hpp | 6 +- .../unit_test/TestReduceCombinatorical.hpp | 2 +- lib/kokkos/core/unit_test/TestResize.hpp | 2 +- lib/kokkos/core/unit_test/TestScan.hpp | 2 +- lib/kokkos/core/unit_test/TestSharedAlloc.hpp | 2 +- .../core/unit_test/TestTaskScheduler.hpp | 2 +- lib/kokkos/core/unit_test/TestTeam.hpp | 47 +- lib/kokkos/core/unit_test/TestTeamVector.hpp | 9 +- .../unit_test/TestTemplateMetaFunctions.hpp | 2 +- lib/kokkos/core/unit_test/TestTile.hpp | 14 +- lib/kokkos/core/unit_test/TestUniqueToken.hpp | 2 +- lib/kokkos/core/unit_test/TestUtilities.hpp | 2 +- lib/kokkos/core/unit_test/TestViewAPI.hpp | 430 ++- .../unit_test/TestViewCtorPropEmbeddedDim.hpp | 2 +- .../core/unit_test/TestViewMapping_a.hpp | 134 +- .../core/unit_test/TestViewMapping_b.hpp | 2 +- .../unit_test/TestViewMapping_subview.hpp | 68 +- lib/kokkos/core/unit_test/TestViewOfClass.hpp | 6 +- .../core/unit_test/TestViewSpaceAssign.hpp | 2 +- lib/kokkos/core/unit_test/TestViewSubview.hpp | 218 +- lib/kokkos/core/unit_test/TestWorkGraph.hpp | 2 +- lib/kokkos/core/unit_test/UnitTestMain.cpp | 2 +- .../core/unit_test/UnitTestMainInit.cpp | 2 +- .../unit_test/UnitTest_PushFinalizeHook.cpp | 139 + .../UnitTest_PushFinalizeHook_terminate.cpp | 86 + .../cuda/TestCudaHostPinned_Category.hpp | 2 +- .../cuda/TestCudaHostPinned_SharedAlloc.cpp | 2 +- .../cuda/TestCudaHostPinned_ViewAPI.cpp | 2 +- .../cuda/TestCudaHostPinned_ViewMapping_a.cpp | 2 +- .../cuda/TestCudaHostPinned_ViewMapping_b.cpp | 2 +- ...TestCudaHostPinned_ViewMapping_subview.cpp | 2 +- .../unit_test/cuda/TestCudaUVM_Category.hpp | 2 +- .../cuda/TestCudaUVM_SharedAlloc.cpp | 2 +- .../unit_test/cuda/TestCudaUVM_ViewAPI.cpp | 2 +- .../cuda/TestCudaUVM_ViewMapping_a.cpp | 2 +- .../cuda/TestCudaUVM_ViewMapping_b.cpp | 2 +- .../cuda/TestCudaUVM_ViewMapping_subview.cpp | 2 +- .../cuda/TestCuda_AtomicOperations.cpp | 2 +- .../unit_test/cuda/TestCuda_AtomicViews.cpp | 2 +- .../core/unit_test/cuda/TestCuda_Atomics.cpp | 2 +- .../core/unit_test/cuda/TestCuda_Category.hpp | 2 +- .../core/unit_test/cuda/TestCuda_Complex.cpp | 2 +- .../core/unit_test/cuda/TestCuda_Crs.cpp | 2 +- .../core/unit_test/cuda/TestCuda_Init.cpp | 2 +- .../core/unit_test/cuda/TestCuda_InterOp.cpp | 85 + .../core/unit_test/cuda/TestCuda_MDRange.cpp | 2 +- .../core/unit_test/cuda/TestCuda_Other.cpp | 2 +- .../unit_test/cuda/TestCuda_RangePolicy.cpp | 2 +- .../unit_test/cuda/TestCuda_Reductions.cpp | 2 +- .../core/unit_test/cuda/TestCuda_Scan.cpp | 2 +- .../unit_test/cuda/TestCuda_SharedAlloc.cpp | 2 +- .../core/unit_test/cuda/TestCuda_Spaces.cpp | 2 +- .../unit_test/cuda/TestCuda_SubView_a.cpp | 2 +- .../unit_test/cuda/TestCuda_SubView_b.cpp | 2 +- .../unit_test/cuda/TestCuda_SubView_c01.cpp | 2 +- .../unit_test/cuda/TestCuda_SubView_c02.cpp | 2 +- .../unit_test/cuda/TestCuda_SubView_c03.cpp | 2 +- .../unit_test/cuda/TestCuda_SubView_c04.cpp | 2 +- .../unit_test/cuda/TestCuda_SubView_c05.cpp | 2 +- .../unit_test/cuda/TestCuda_SubView_c06.cpp | 2 +- .../unit_test/cuda/TestCuda_SubView_c07.cpp | 2 +- .../unit_test/cuda/TestCuda_SubView_c08.cpp | 2 +- .../unit_test/cuda/TestCuda_SubView_c09.cpp | 2 +- .../unit_test/cuda/TestCuda_SubView_c10.cpp | 2 +- .../unit_test/cuda/TestCuda_SubView_c11.cpp | 2 +- .../unit_test/cuda/TestCuda_SubView_c12.cpp | 2 +- .../unit_test/cuda/TestCuda_SubView_c13.cpp | 2 +- .../core/unit_test/cuda/TestCuda_Task.cpp | 2 +- .../core/unit_test/cuda/TestCuda_Team.cpp | 2 +- .../cuda/TestCuda_TeamReductionScan.cpp | 2 +- .../unit_test/cuda/TestCuda_TeamScratch.cpp | 2 +- .../unit_test/cuda/TestCuda_UniqueToken.cpp | 2 +- .../unit_test/cuda/TestCuda_ViewAPI_b.cpp | 2 +- .../unit_test/cuda/TestCuda_ViewMapping_a.cpp | 2 +- .../unit_test/cuda/TestCuda_ViewMapping_b.cpp | 2 +- .../cuda/TestCuda_ViewMapping_subview.cpp | 2 +- .../unit_test/cuda/TestCuda_ViewOfClass.cpp | 2 +- .../unit_test/cuda/TestCuda_WorkGraph.cpp | 2 +- .../default/TestDefaultDeviceType.cpp | 2 +- .../default/TestDefaultDeviceTypeResize.cpp | 2 +- .../TestDefaultDeviceType_Category.hpp | 2 +- .../default/TestDefaultDeviceType_a.cpp | 2 +- .../default/TestDefaultDeviceType_b.cpp | 2 +- .../default/TestDefaultDeviceType_c.cpp | 2 +- .../default/TestDefaultDeviceType_d.cpp | 2 +- .../core/unit_test/openmp/TestOpenMP.hpp | 2 +- .../openmp/TestOpenMP_AtomicOperations.cpp | 2 +- .../openmp/TestOpenMP_AtomicViews.cpp | 2 +- .../unit_test/openmp/TestOpenMP_Atomics.cpp | 2 +- .../unit_test/openmp/TestOpenMP_Category.hpp | 2 +- .../unit_test/openmp/TestOpenMP_Complex.cpp | 2 +- .../core/unit_test/openmp/TestOpenMP_Crs.cpp | 2 +- .../core/unit_test/openmp/TestOpenMP_Init.cpp | 2 +- .../unit_test/openmp/TestOpenMP_InterOp.cpp | 90 + .../unit_test/openmp/TestOpenMP_MDRange.cpp | 2 +- .../unit_test/openmp/TestOpenMP_Other.cpp | 2 +- .../openmp/TestOpenMP_RangePolicy.cpp | 2 +- .../openmp/TestOpenMP_Reductions.cpp | 2 +- .../core/unit_test/openmp/TestOpenMP_Scan.cpp | 2 +- .../openmp/TestOpenMP_SharedAlloc.cpp | 2 +- .../unit_test/openmp/TestOpenMP_SubView_a.cpp | 2 +- .../unit_test/openmp/TestOpenMP_SubView_b.cpp | 2 +- .../openmp/TestOpenMP_SubView_c01.cpp | 2 +- .../openmp/TestOpenMP_SubView_c02.cpp | 2 +- .../openmp/TestOpenMP_SubView_c03.cpp | 2 +- .../openmp/TestOpenMP_SubView_c04.cpp | 2 +- .../openmp/TestOpenMP_SubView_c05.cpp | 2 +- .../openmp/TestOpenMP_SubView_c06.cpp | 2 +- .../openmp/TestOpenMP_SubView_c07.cpp | 2 +- .../openmp/TestOpenMP_SubView_c08.cpp | 2 +- .../openmp/TestOpenMP_SubView_c09.cpp | 2 +- .../openmp/TestOpenMP_SubView_c10.cpp | 2 +- .../openmp/TestOpenMP_SubView_c11.cpp | 2 +- .../openmp/TestOpenMP_SubView_c12.cpp | 2 +- .../openmp/TestOpenMP_SubView_c13.cpp | 2 +- .../core/unit_test/openmp/TestOpenMP_Task.cpp | 2 +- .../core/unit_test/openmp/TestOpenMP_Team.cpp | 2 +- .../openmp/TestOpenMP_TeamReductionScan.cpp | 2 +- .../openmp/TestOpenMP_TeamScratch.cpp | 2 +- .../openmp/TestOpenMP_UniqueToken.cpp | 2 +- .../unit_test/openmp/TestOpenMP_ViewAPI_b.cpp | 2 +- .../openmp/TestOpenMP_ViewMapping_a.cpp | 2 +- .../openmp/TestOpenMP_ViewMapping_b.cpp | 2 +- .../openmp/TestOpenMP_ViewMapping_subview.cpp | 2 +- .../openmp/TestOpenMP_ViewOfClass.cpp | 2 +- .../unit_test/openmp/TestOpenMP_WorkGraph.cpp | 2 +- .../openmptarget/TestOpenMPTarget.hpp | 2 +- .../TestOpenMPTarget_AtomicOperations.cpp | 2 +- .../TestOpenMPTarget_AtomicViews.cpp | 2 +- .../openmptarget/TestOpenMPTarget_Atomics.cpp | 2 +- .../TestOpenMPTarget_Category.hpp | 2 +- .../openmptarget/TestOpenMPTarget_Complex.cpp | 2 +- .../openmptarget/TestOpenMPTarget_Init.cpp | 2 +- .../openmptarget/TestOpenMPTarget_MDRange.cpp | 2 +- .../openmptarget/TestOpenMPTarget_Other.cpp | 2 +- .../TestOpenMPTarget_RangePolicy.cpp | 2 +- .../TestOpenMPTarget_Reductions.cpp | 2 +- .../openmptarget/TestOpenMPTarget_Scan.cpp | 2 +- .../TestOpenMPTarget_SharedAlloc.cpp | 2 +- .../TestOpenMPTarget_SubView_a.cpp | 2 +- .../TestOpenMPTarget_SubView_b.cpp | 2 +- .../TestOpenMPTarget_SubView_c01.cpp | 2 +- .../TestOpenMPTarget_SubView_c02.cpp | 2 +- .../TestOpenMPTarget_SubView_c03.cpp | 2 +- .../TestOpenMPTarget_SubView_c04.cpp | 2 +- .../TestOpenMPTarget_SubView_c05.cpp | 2 +- .../TestOpenMPTarget_SubView_c06.cpp | 2 +- .../TestOpenMPTarget_SubView_c07.cpp | 2 +- .../TestOpenMPTarget_SubView_c08.cpp | 2 +- .../TestOpenMPTarget_SubView_c09.cpp | 2 +- .../TestOpenMPTarget_SubView_c10.cpp | 2 +- .../TestOpenMPTarget_SubView_c11.cpp | 2 +- .../TestOpenMPTarget_SubView_c12.cpp | 2 +- .../openmptarget/TestOpenMPTarget_Team.cpp | 2 +- .../TestOpenMPTarget_TeamReductionScan.cpp | 2 +- .../TestOpenMPTarget_TeamScratch.cpp | 2 +- .../TestOpenMPTarget_ViewAPI_b.cpp | 2 +- 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+ .../core/unit_test/rocm/TestROCm_Other.cpp | 2 +- .../unit_test/rocm/TestROCm_RangePolicy.cpp | 2 +- .../unit_test/rocm/TestROCm_Reductions.cpp | 2 +- .../core/unit_test/rocm/TestROCm_Scan.cpp | 2 +- .../unit_test/rocm/TestROCm_SharedAlloc.cpp | 2 +- .../core/unit_test/rocm/TestROCm_Spaces.cpp | 2 +- .../unit_test/rocm/TestROCm_SubView_a.cpp | 2 +- .../unit_test/rocm/TestROCm_SubView_b.cpp | 2 +- .../unit_test/rocm/TestROCm_SubView_c01.cpp | 2 +- .../unit_test/rocm/TestROCm_SubView_c02.cpp | 2 +- .../unit_test/rocm/TestROCm_SubView_c03.cpp | 2 +- .../unit_test/rocm/TestROCm_SubView_c04.cpp | 2 +- .../unit_test/rocm/TestROCm_SubView_c05.cpp | 2 +- .../unit_test/rocm/TestROCm_SubView_c06.cpp | 2 +- .../unit_test/rocm/TestROCm_SubView_c07.cpp | 2 +- .../unit_test/rocm/TestROCm_SubView_c08.cpp | 2 +- .../unit_test/rocm/TestROCm_SubView_c09.cpp | 2 +- .../unit_test/rocm/TestROCm_SubView_c10.cpp | 2 +- .../unit_test/rocm/TestROCm_SubView_c11.cpp | 2 +- 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a/lib/kokkos/CHANGELOG.md b/lib/kokkos/CHANGELOG.md index e3de6b048d..feb2bd547f 100644 --- a/lib/kokkos/CHANGELOG.md +++ b/lib/kokkos/CHANGELOG.md @@ -1,5 +1,49 @@ # Change Log +## [2.6.00](https://github.com/kokkos/kokkos/tree/2.6.00) (2018-03-07) +[Full Changelog](https://github.com/kokkos/kokkos/compare/2.5.00...2.6.00) + +**Part of the Kokkos C++ Performance Portability Programming EcoSystem 2.6** + +**Implemented enhancements:** + +- Support NVIDIA Volta microarchitecture [\#1466](https://github.com/kokkos/kokkos/issues/1466) +- Kokkos - Define empty functions when profiling disabled [\#1424](https://github.com/kokkos/kokkos/issues/1424) +- Don't use \_\_constant\_\_ cache for lock arrays, enable once per run update instead of once per call [\#1385](https://github.com/kokkos/kokkos/issues/1385) +- task dag enhancement. [\#1354](https://github.com/kokkos/kokkos/issues/1354) +- Cuda task team collectives and stack size [\#1353](https://github.com/kokkos/kokkos/issues/1353) +- Replace View operator acceptance of more than rank integers with 'access' function [\#1333](https://github.com/kokkos/kokkos/issues/1333) +- Interoperability: Do not shut down backend execution space runtimes upon calling finalize. [\#1305](https://github.com/kokkos/kokkos/issues/1305) +- shmem\_size for LayoutStride [\#1291](https://github.com/kokkos/kokkos/issues/1291) +- Kokkos::resize performs poorly on 1D Views [\#1270](https://github.com/kokkos/kokkos/issues/1270) +- stride\(\) is inconsistent with dimension\(\), extent\(\), etc. [\#1214](https://github.com/kokkos/kokkos/issues/1214) +- Kokkos::sort defaults to std::sort on host [\#1208](https://github.com/kokkos/kokkos/issues/1208) +- DynamicView with host size grow [\#1206](https://github.com/kokkos/kokkos/issues/1206) +- Unmanaged View with Anonymous Memory Space [\#1175](https://github.com/kokkos/kokkos/issues/1175) +- Sort subset of Kokkos::DynamicView [\#1160](https://github.com/kokkos/kokkos/issues/1160) +- MDRange policy doesn't support lambda reductions [\#1054](https://github.com/kokkos/kokkos/issues/1054) +- Add ability to set hook on Kokkos::finalize [\#714](https://github.com/kokkos/kokkos/issues/714) +- Atomics with Serial Backend - Default should be Disable? [\#549](https://github.com/kokkos/kokkos/issues/549) +- KOKKOS\_ENABLE\_DEPRECATED\_CODE [\#1359](https://github.com/kokkos/kokkos/issues/1359) + +**Fixed bugs:** + +- cuda\_internal\_maximum\_warp\_count returns 8, but I believe it should return 16 for P100 [\#1269](https://github.com/kokkos/kokkos/issues/1269) +- Cuda: level 1 scratch memory bug \(reported by Stan Moore\) [\#1434](https://github.com/kokkos/kokkos/issues/1434) +- MDRangePolicy Reduction requires value\_type typedef in Functor [\#1379](https://github.com/kokkos/kokkos/issues/1379) +- Kokkos DeepCopy between empty views fails [\#1369](https://github.com/kokkos/kokkos/issues/1369) +- Several issues with new CMake build infrastructure \(reported by Eric Phipps\) [\#1365](https://github.com/kokkos/kokkos/issues/1365) +- deep\_copy between rank-1 host/device views of differing layouts without UVM no longer works \(reported by Eric Phipps\) [\#1363](https://github.com/kokkos/kokkos/issues/1363) +- Profiling can't be disabled in CMake, and a parallel\_for is missing for tasks \(reported by Kyungjoo Kim\) [\#1349](https://github.com/kokkos/kokkos/issues/1349) +- get\_work\_partition int overflow \(reported by berryj5\) [\#1327](https://github.com/kokkos/kokkos/issues/1327) +- Kokkos::deep\_copy must fence even if the two views are the same [\#1303](https://github.com/kokkos/kokkos/issues/1303) +- CudaUVMSpace::allocate/deallocate must fence [\#1302](https://github.com/kokkos/kokkos/issues/1302) +- ViewResize on CUDA fails in Debug because of too many resources requested [\#1299](https://github.com/kokkos/kokkos/issues/1299) +- Cuda 9 and intrepid2 calls from Panzer. [\#1183](https://github.com/kokkos/kokkos/issues/1183) +- Slowdown due to tracking\_enabled\(\) in 2.04.00 \(found by Albany app\) [\#1016](https://github.com/kokkos/kokkos/issues/1016) +- Bounds checking fails with zero-span Views \(reported by Stan Moore\) [\#1411](https://github.com/kokkos/kokkos/issues/1411) + + ## [2.5.00](https://github.com/kokkos/kokkos/tree/2.5.00) (2017-12-15) [Full Changelog](https://github.com/kokkos/kokkos/compare/2.04.11...2.5.00) diff --git a/lib/kokkos/CMakeLists.txt b/lib/kokkos/CMakeLists.txt index 9c708ded4a..cd1f4ea981 100644 --- a/lib/kokkos/CMakeLists.txt +++ b/lib/kokkos/CMakeLists.txt @@ -7,7 +7,7 @@ ELSE() ENDIF() IF(NOT KOKKOS_HAS_TRILINOS) - cmake_minimum_required(VERSION 3.1 FATAL_ERROR) + cmake_minimum_required(VERSION 3.3 FATAL_ERROR) # Define Project Name if this is a standalone build IF(NOT DEFINED ${PROJECT_NAME}) @@ -37,9 +37,19 @@ IF(NOT KOKKOS_HAS_TRILINOS) COMMAND ${KOKKOS_SETTINGS} make -f ${KOKKOS_SRC_PATH}/cmake/Makefile.generate_cmake_settings CXX=${CMAKE_CXX_COMPILER} generate_build_settings WORKING_DIRECTORY "${Kokkos_BINARY_DIR}" OUTPUT_FILE ${Kokkos_BINARY_DIR}/core_src_make.out - RESULT_VARIABLE res + RESULT_VARIABLE GEN_SETTINGS_RESULT ) + if (GEN_SETTINGS_RESULT) + message(FATAL_ERROR "Kokkos settings generation failed:\n" + "${KOKKOS_SETTINGS} make -f ${KOKKOS_SRC_PATH}/cmake/Makefile.generate_cmake_settings CXX=${CMAKE_CXX_COMPILER} generate_build_settings") + endif() include(${Kokkos_BINARY_DIR}/kokkos_generated_settings.cmake) + string(REPLACE " " ";" KOKKOS_TPL_INCLUDE_DIRS "${KOKKOS_GMAKE_TPL_INCLUDE_DIRS}") + string(REPLACE " " ";" KOKKOS_TPL_LIBRARY_DIRS "${KOKKOS_GMAKE_TPL_LIBRARY_DIRS}") + string(REPLACE " " ";" KOKKOS_TPL_LIBRARY_NAMES "${KOKKOS_GMAKE_TPL_LIBRARY_NAMES}") + list(REMOVE_ITEM KOKKOS_TPL_INCLUDE_DIRS "") + list(REMOVE_ITEM KOKKOS_TPL_LIBRARY_DIRS "") + list(REMOVE_ITEM KOKKOS_TPL_LIBRARY_NAMES "") set_kokkos_srcs(KOKKOS_SRC ${KOKKOS_SRC}) #------------ NOW BUILD ------------------------------------------------------ diff --git a/lib/kokkos/Copyright.txt b/lib/kokkos/Copyright.txt index 05980758fa..50b76995af 100644 --- a/lib/kokkos/Copyright.txt +++ b/lib/kokkos/Copyright.txt @@ -34,7 +34,7 @@ // NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. // -// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov) +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) // // ************************************************************************ //@HEADER diff --git a/lib/kokkos/HOW_TO_SNAPSHOT b/lib/kokkos/HOW_TO_SNAPSHOT index 46bfb4167f..ad3f78efb4 100644 --- a/lib/kokkos/HOW_TO_SNAPSHOT +++ b/lib/kokkos/HOW_TO_SNAPSHOT @@ -19,7 +19,7 @@ snapshot Kokkos from github.com/kokkos to Trilinos. 3) Snapshot the current commit in the Kokkos clone into the Trilinos clone. This overwrites ${TRILINOS}/packages/kokkos with the content of ${KOKKOS}: - ${KOKKOS}/config/snapshot.py --verbose ${KOKKOS} ${TRILINOS}/packages + ${KOKKOS}/scripts/snapshot.py --verbose ${KOKKOS} ${TRILINOS}/packages 4) Verify the snapshot commit happened as expected cd ${TRILINOS}/packages/kokkos diff --git a/lib/kokkos/LICENSE b/lib/kokkos/LICENSE index 7341a699d6..c68a8a2a9f 100644 --- a/lib/kokkos/LICENSE +++ b/lib/kokkos/LICENSE @@ -36,7 +36,7 @@ // NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. // -// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov) +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) // // ************************************************************************ //@HEADER diff --git a/lib/kokkos/Makefile.kokkos b/lib/kokkos/Makefile.kokkos index 4315b009d5..a7bb63f190 100644 --- a/lib/kokkos/Makefile.kokkos +++ b/lib/kokkos/Makefile.kokkos @@ -9,8 +9,8 @@ KOKKOS_DEVICES ?= "OpenMP" #KOKKOS_DEVICES ?= "Pthreads" # Options: # Intel: KNC,KNL,SNB,HSW,BDW,SKX -# NVIDIA: Kepler,Kepler30,Kepler32,Kepler35,Kepler37,Maxwell,Maxwell50,Maxwell52,Maxwell53,Pascal60,Pascal61 -# ARM: ARMv80,ARMv81,ARMv8-ThunderX +# NVIDIA: Kepler,Kepler30,Kepler32,Kepler35,Kepler37,Maxwell,Maxwell50,Maxwell52,Maxwell53,Pascal60,Pascal61,Volta70,Volta72 +# ARM: ARMv80,ARMv81,ARMv8-ThunderX,ARMv8-TX2 # IBM: BGQ,Power7,Power8,Power9 # AMD-GPUS: Kaveri,Carrizo,Fiji,Vega # AMD-CPUS: AMDAVX,Ryzen,Epyc @@ -21,7 +21,7 @@ KOKKOS_DEBUG ?= "no" KOKKOS_USE_TPLS ?= "" # Options: c++11,c++1z KOKKOS_CXX_STANDARD ?= "c++11" -# Options: aggressive_vectorization,disable_profiling +# Options: aggressive_vectorization,disable_profiling,disable_deprecated_code KOKKOS_OPTIONS ?= "" # Default settings specific options. @@ -48,6 +48,7 @@ KOKKOS_INTERNAL_USE_MEMKIND := $(call kokkos_has_string,$(KOKKOS_USE_TPLS),exper KOKKOS_INTERNAL_ENABLE_COMPILER_WARNINGS := $(call kokkos_has_string,$(KOKKOS_OPTIONS),compiler_warnings) KOKKOS_INTERNAL_OPT_RANGE_AGGRESSIVE_VECTORIZATION := $(call kokkos_has_string,$(KOKKOS_OPTIONS),aggressive_vectorization) KOKKOS_INTERNAL_DISABLE_PROFILING := $(call kokkos_has_string,$(KOKKOS_OPTIONS),disable_profiling) +KOKKOS_INTERNAL_DISABLE_DEPRECATED_CODE := $(call kokkos_has_string,$(KOKKOS_OPTIONS),disable_deprecated_code) KOKKOS_INTERNAL_DISABLE_DUALVIEW_MODIFY_CHECK := $(call kokkos_has_string,$(KOKKOS_OPTIONS),disable_dualview_modify_check) KOKKOS_INTERNAL_ENABLE_PROFILING_LOAD_PRINT := $(call kokkos_has_string,$(KOKKOS_OPTIONS),enable_profile_load_print) KOKKOS_INTERNAL_CUDA_USE_LDG := $(call kokkos_has_string,$(KOKKOS_CUDA_OPTIONS),use_ldg) @@ -93,7 +94,7 @@ KOKKOS_INTERNAL_COMPILER_INTEL := $(call kokkos_has_string,$(KOKKOS_CXX_VE KOKKOS_INTERNAL_COMPILER_PGI := $(call kokkos_has_string,$(KOKKOS_CXX_VERSION),PGI) KOKKOS_INTERNAL_COMPILER_XL := $(strip $(shell $(CXX) -qversion 2>&1 | grep XL | wc -l)) KOKKOS_INTERNAL_COMPILER_CRAY := $(strip $(shell $(CXX) -craype-verbose 2>&1 | grep "CC-" | wc -l)) -KOKKOS_INTERNAL_COMPILER_NVCC := $(strip $(shell export OMPI_CXX=$(OMPI_CXX); export MPICH_CXX=$(MPICH_CXX); $(CXX) --version 2>&1 | grep nvcc | wc -l)) +KOKKOS_INTERNAL_COMPILER_NVCC := $(strip $(shell export OMPI_CXX=$(OMPI_CXX); export MPICH_CXX=$(MPICH_CXX); $(CXX) --version 2>&1 | grep nvcc | wc -l)) KOKKOS_INTERNAL_COMPILER_CLANG := $(call kokkos_has_string,$(KOKKOS_CXX_VERSION),clang) KOKKOS_INTERNAL_COMPILER_APPLE_CLANG := $(call kokkos_has_string,$(KOKKOS_CXX_VERSION),apple-darwin) KOKKOS_INTERNAL_COMPILER_HCC := $(call kokkos_has_string,$(KOKKOS_CXX_VERSION),HCC) @@ -229,12 +230,16 @@ KOKKOS_INTERNAL_USE_ARCH_MAXWELL52 := $(call kokkos_has_string,$(KOKKOS_ARCH),Ma KOKKOS_INTERNAL_USE_ARCH_MAXWELL53 := $(call kokkos_has_string,$(KOKKOS_ARCH),Maxwell53) KOKKOS_INTERNAL_USE_ARCH_PASCAL61 := $(call kokkos_has_string,$(KOKKOS_ARCH),Pascal61) KOKKOS_INTERNAL_USE_ARCH_PASCAL60 := $(call kokkos_has_string,$(KOKKOS_ARCH),Pascal60) +KOKKOS_INTERNAL_USE_ARCH_VOLTA70 := $(call kokkos_has_string,$(KOKKOS_ARCH),Volta70) +KOKKOS_INTERNAL_USE_ARCH_VOLTA72 := $(call kokkos_has_string,$(KOKKOS_ARCH),Volta72) KOKKOS_INTERNAL_USE_ARCH_NVIDIA := $(shell expr $(KOKKOS_INTERNAL_USE_ARCH_KEPLER30) \ + $(KOKKOS_INTERNAL_USE_ARCH_KEPLER32) \ + $(KOKKOS_INTERNAL_USE_ARCH_KEPLER35) \ + $(KOKKOS_INTERNAL_USE_ARCH_KEPLER37) \ + $(KOKKOS_INTERNAL_USE_ARCH_PASCAL61) \ + $(KOKKOS_INTERNAL_USE_ARCH_PASCAL60) \ + + $(KOKKOS_INTERNAL_USE_ARCH_VOLTA70) \ + + $(KOKKOS_INTERNAL_USE_ARCH_VOLTA72) \ + $(KOKKOS_INTERNAL_USE_ARCH_MAXWELL50) \ + $(KOKKOS_INTERNAL_USE_ARCH_MAXWELL52) \ + $(KOKKOS_INTERNAL_USE_ARCH_MAXWELL53)) @@ -249,6 +254,8 @@ ifeq ($(KOKKOS_INTERNAL_USE_ARCH_NVIDIA), 0) + $(KOKKOS_INTERNAL_USE_ARCH_KEPLER37) \ + $(KOKKOS_INTERNAL_USE_ARCH_PASCAL61) \ + $(KOKKOS_INTERNAL_USE_ARCH_PASCAL60) \ + + $(KOKKOS_INTERNAL_USE_ARCH_VOLTA70) \ + + $(KOKKOS_INTERNAL_USE_ARCH_VOLTA72) \ + $(KOKKOS_INTERNAL_USE_ARCH_MAXWELL50) \ + $(KOKKOS_INTERNAL_USE_ARCH_MAXWELL52) \ + $(KOKKOS_INTERNAL_USE_ARCH_MAXWELL53)) @@ -267,7 +274,8 @@ endif KOKKOS_INTERNAL_USE_ARCH_ARMV80 := $(call kokkos_has_string,$(KOKKOS_ARCH),ARMv80) KOKKOS_INTERNAL_USE_ARCH_ARMV81 := $(call kokkos_has_string,$(KOKKOS_ARCH),ARMv81) KOKKOS_INTERNAL_USE_ARCH_ARMV8_THUNDERX := $(call kokkos_has_string,$(KOKKOS_ARCH),ARMv8-ThunderX) -KOKKOS_INTERNAL_USE_ARCH_ARM := $(strip $(shell echo $(KOKKOS_INTERNAL_USE_ARCH_ARMV80)+$(KOKKOS_INTERNAL_USE_ARCH_ARMV81)+$(KOKKOS_INTERNAL_USE_ARCH_ARMV8_THUNDERX) | bc)) +KOKKOS_INTERNAL_USE_ARCH_ARMV8_THUNDERX2 := $(call kokkos_has_string,$(KOKKOS_ARCH),ARMv8-TX2) +KOKKOS_INTERNAL_USE_ARCH_ARM := $(strip $(shell echo $(KOKKOS_INTERNAL_USE_ARCH_ARMV80)+$(KOKKOS_INTERNAL_USE_ARCH_ARMV81)+$(KOKKOS_INTERNAL_USE_ARCH_ARMV8_THUNDERX)+$(KOKKOS_INTERNAL_USE_ARCH_ARMV8_THUNDERX2) | bc)) # IBM based. KOKKOS_INTERNAL_USE_ARCH_BGQ := $(call kokkos_has_string,$(KOKKOS_ARCH),BGQ) @@ -316,6 +324,9 @@ endif # Generating the list of Flags. KOKKOS_CPPFLAGS = -I./ -I$(KOKKOS_PATH)/core/src -I$(KOKKOS_PATH)/containers/src -I$(KOKKOS_PATH)/algorithms/src +KOKKOS_TPL_INCLUDE_DIRS = +KOKKOS_TPL_LIBRARY_DIRS = +KOKKOS_TPL_LIBRARY_NAMES = KOKKOS_CXXFLAGS = ifeq ($(KOKKOS_INTERNAL_ENABLE_COMPILER_WARNINGS), 1) @@ -323,7 +334,9 @@ ifeq ($(KOKKOS_INTERNAL_ENABLE_COMPILER_WARNINGS), 1) endif KOKKOS_LIBS = -ldl +KOKKOS_TPL_LIBRARY_NAMES += dl KOKKOS_LDFLAGS = -L$(shell pwd) +KOKKOS_LINK_FLAGS = KOKKOS_SRC = KOKKOS_HEADERS = @@ -437,21 +450,32 @@ ifeq ($(KOKKOS_INTERNAL_ENABLE_PROFILING_LOAD_PRINT), 1) endif ifeq ($(KOKKOS_INTERNAL_USE_HWLOC), 1) - KOKKOS_CPPFLAGS += -I$(HWLOC_PATH)/include - KOKKOS_LDFLAGS += -L$(HWLOC_PATH)/lib + ifneq ($(HWLOC_PATH),) + KOKKOS_CPPFLAGS += -I$(HWLOC_PATH)/include + KOKKOS_LDFLAGS += -L$(HWLOC_PATH)/lib + KOKKOS_TPL_INCLUDE_DIRS += $(HWLOC_PATH)/include + KOKKOS_TPL_LIBRARY_DIRS += $(HWLOC_PATH)/lib + endif KOKKOS_LIBS += -lhwloc + KOKKOS_TPL_LIBRARY_NAMES += hwloc tmp := $(call kokkos_append_header,"\#define KOKKOS_HAVE_HWLOC") endif ifeq ($(KOKKOS_INTERNAL_USE_LIBRT), 1) tmp := $(call kokkos_append_header,"\#define KOKKOS_USE_LIBRT") KOKKOS_LIBS += -lrt + KOKKOS_TPL_LIBRARY_NAMES += rt endif ifeq ($(KOKKOS_INTERNAL_USE_MEMKIND), 1) - KOKKOS_CPPFLAGS += -I$(MEMKIND_PATH)/include - KOKKOS_LDFLAGS += -L$(MEMKIND_PATH)/lib + ifneq ($(MEMKIND_PATH),) + KOKKOS_CPPFLAGS += -I$(MEMKIND_PATH)/include + KOKKOS_LDFLAGS += -L$(MEMKIND_PATH)/lib + KOKKOS_TPL_INCLUDE_DIRS += $(MEMKIND_PATH)/include + KOKKOS_TPL_LIBRARY_DIRS += $(MEMKIND_PATH)/lib + endif KOKKOS_LIBS += -lmemkind -lnuma + KOKKOS_TPL_LIBRARY_NAMES += memkind numa tmp := $(call kokkos_append_header,"\#define KOKKOS_HAVE_HBWSPACE") endif @@ -459,6 +483,10 @@ ifeq ($(KOKKOS_INTERNAL_DISABLE_PROFILING), 0) tmp := $(call kokkos_append_header,"\#define KOKKOS_ENABLE_PROFILING") endif +ifeq ($(KOKKOS_INTERNAL_DISABLE_DEPRECATED_CODE), 0) + tmp := $(call kokkos_append_header,"\#define KOKKOS_ENABLE_DEPRECATED_CODE") +endif + tmp := $(call kokkos_append_header,"/* Optimization Settings */") ifeq ($(KOKKOS_INTERNAL_OPT_RANGE_AGGRESSIVE_VECTORIZATION), 1) @@ -560,6 +588,24 @@ ifeq ($(KOKKOS_INTERNAL_USE_ARCH_ARMV8_THUNDERX), 1) endif endif +ifeq ($(KOKKOS_INTERNAL_USE_ARCH_ARMV8_THUNDERX2), 1) + tmp := $(call kokkos_append_header,"\#define KOKKOS_ARCH_ARMV81") + tmp := $(call kokkos_append_header,"\#define KOKKOS_ARCH_ARMV8_THUNDERX2") + + ifeq ($(KOKKOS_INTERNAL_COMPILER_CRAY), 1) + KOKKOS_CXXFLAGS += + KOKKOS_LDFLAGS += + else + ifeq ($(KOKKOS_INTERNAL_COMPILER_PGI), 1) + KOKKOS_CXXFLAGS += + KOKKOS_LDFLAGS += + else + KOKKOS_CXXFLAGS += -mtune=thunderx2t99 -mcpu=thunderx2t99 + KOKKOS_LDFLAGS += -mtune=thunderx2t99 -mcpu=thunderx2t99 + endif + endif +endif + ifeq ($(KOKKOS_INTERNAL_USE_ARCH_SSE42), 1) tmp := $(call kokkos_append_header,"\#define KOKKOS_ARCH_SSE42") @@ -754,10 +800,11 @@ endif ifeq ($(KOKKOS_INTERNAL_USE_CUDA), 1) ifeq ($(KOKKOS_INTERNAL_COMPILER_NVCC), 1) KOKKOS_INTERNAL_CUDA_ARCH_FLAG=-arch - endif - ifeq ($(KOKKOS_INTERNAL_COMPILER_CLANG), 1) - KOKKOS_INTERNAL_CUDA_ARCH_FLAG=--cuda-gpu-arch - KOKKOS_CXXFLAGS += -x cuda + else ifeq ($(KOKKOS_INTERNAL_COMPILER_CLANG), 1) + KOKKOS_INTERNAL_CUDA_ARCH_FLAG=--cuda-gpu-arch + KOKKOS_CXXFLAGS += -x cuda + else + $(error Makefile.kokkos: CUDA is enabled but the compiler is neither NVCC nor Clang) endif ifeq ($(KOKKOS_INTERNAL_USE_ARCH_KEPLER30), 1) @@ -805,6 +852,16 @@ ifeq ($(KOKKOS_INTERNAL_USE_CUDA), 1) tmp := $(call kokkos_append_header,"\#define KOKKOS_ARCH_PASCAL61") KOKKOS_INTERNAL_CUDA_ARCH_FLAG := $(KOKKOS_INTERNAL_CUDA_ARCH_FLAG)=sm_61 endif + ifeq ($(KOKKOS_INTERNAL_USE_ARCH_VOLTA70), 1) + tmp := $(call kokkos_append_header,"\#define KOKKOS_ARCH_VOLTA") + tmp := $(call kokkos_append_header,"\#define KOKKOS_ARCH_VOLTA70") + KOKKOS_INTERNAL_CUDA_ARCH_FLAG := $(KOKKOS_INTERNAL_CUDA_ARCH_FLAG)=sm_70 + endif + ifeq ($(KOKKOS_INTERNAL_USE_ARCH_VOLTA72), 1) + tmp := $(call kokkos_append_header,"\#define KOKKOS_ARCH_VOLTA") + tmp := $(call kokkos_append_header,"\#define KOKKOS_ARCH_VOLTA72") + KOKKOS_INTERNAL_CUDA_ARCH_FLAG := $(KOKKOS_INTERNAL_CUDA_ARCH_FLAG)=sm_72 + endif ifneq ($(KOKKOS_INTERNAL_USE_ARCH_NVIDIA), 0) KOKKOS_CXXFLAGS += $(KOKKOS_INTERNAL_CUDA_ARCH_FLAG) @@ -850,6 +907,7 @@ ifeq ($(KOKKOS_INTERNAL_USE_ROCM), 1) KOKKOS_CXXFLAGS += $(shell $(ROCM_HCC_PATH)/bin/hcc-config --cxxflags) KOKKOS_LDFLAGS += $(shell $(ROCM_HCC_PATH)/bin/hcc-config --ldflags) -lhc_am -lm + KOKKOS_TPL_LIBRARY_NAMES += hc_am m KOKKOS_LDFLAGS += $(KOKKOS_INTERNAL_ROCM_ARCH_FLAG) KOKKOS_SRC += $(wildcard $(KOKKOS_PATH)/core/src/ROCm/*.cpp) @@ -880,13 +938,17 @@ KOKKOS_SRC += $(wildcard $(KOKKOS_PATH)/containers/src/impl/*.cpp) ifeq ($(KOKKOS_INTERNAL_USE_CUDA), 1) KOKKOS_SRC += $(wildcard $(KOKKOS_PATH)/core/src/Cuda/*.cpp) KOKKOS_HEADERS += $(wildcard $(KOKKOS_PATH)/core/src/Cuda/*.hpp) - KOKKOS_CPPFLAGS += -I$(CUDA_PATH)/include - KOKKOS_LDFLAGS += -L$(CUDA_PATH)/lib64 - KOKKOS_LIBS += -lcudart -lcuda - - ifeq ($(KOKKOS_INTERNAL_COMPILER_CLANG), 1) - KOKKOS_CXXFLAGS += --cuda-path=$(CUDA_PATH) + ifneq ($(CUDA_PATH),) + KOKKOS_CPPFLAGS += -I$(CUDA_PATH)/include + KOKKOS_LDFLAGS += -L$(CUDA_PATH)/lib64 + KOKKOS_TPL_INCLUDE_DIRS += $(CUDA_PATH)/include + KOKKOS_TPL_LIBRARY_DIRS += $(CUDA_PATH)/lib64 + ifeq ($(KOKKOS_INTERNAL_COMPILER_CLANG), 1) + KOKKOS_CXXFLAGS += --cuda-path=$(CUDA_PATH) + endif endif + KOKKOS_LIBS += -lcudart -lcuda + KOKKOS_TPL_LIBRARY_NAMES += cudart cuda endif ifeq ($(KOKKOS_INTERNAL_USE_OPENMPTARGET), 1) @@ -911,20 +973,27 @@ ifeq ($(KOKKOS_INTERNAL_USE_OPENMP), 1) endif KOKKOS_LDFLAGS += $(KOKKOS_INTERNAL_OPENMP_FLAG) + KOKKOS_LINK_FLAGS += $(KOKKOS_INTERNAL_OPENMP_FLAG) endif ifeq ($(KOKKOS_INTERNAL_USE_PTHREADS), 1) KOKKOS_SRC += $(wildcard $(KOKKOS_PATH)/core/src/Threads/*.cpp) KOKKOS_HEADERS += $(wildcard $(KOKKOS_PATH)/core/src/Threads/*.hpp) KOKKOS_LIBS += -lpthread + KOKKOS_TPL_LIBRARY_NAMES += pthread endif ifeq ($(KOKKOS_INTERNAL_USE_QTHREADS), 1) KOKKOS_SRC += $(wildcard $(KOKKOS_PATH)/core/src/Qthreads/*.cpp) KOKKOS_HEADERS += $(wildcard $(KOKKOS_PATH)/core/src/Qthreads/*.hpp) - KOKKOS_CPPFLAGS += -I$(QTHREADS_PATH)/include - KOKKOS_LDFLAGS += -L$(QTHREADS_PATH)/lib + ifneq ($(QTHREADS_PATH),) + KOKKOS_CPPFLAGS += -I$(QTHREADS_PATH)/include + KOKKOS_LDFLAGS += -L$(QTHREADS_PATH)/lib + KOKKOS_TPL_INCLUDE_DIRS += $(QTHREADS_PATH)/include + KOKKOS_TPL_LIBRARY_DIRS += $(QTHREADS_PATH)/lib64 + endif KOKKOS_LIBS += -lqthread + KOKKOS_TPL_LIBRARY_NAMES += qthread endif # Explicitly set the GCC Toolchain for Clang. @@ -940,11 +1009,6 @@ ifneq ($(KOKKOS_INTERNAL_USE_MEMKIND), 1) KOKKOS_SRC := $(filter-out $(KOKKOS_PATH)/core/src/impl/Kokkos_HBWSpace.cpp,$(KOKKOS_SRC)) endif -# Don't include Kokkos_Profiling_Interface.cpp if not using profiling to avoid a link warning. -ifeq ($(KOKKOS_INTERNAL_DISABLE_PROFILING), 1) - KOKKOS_SRC := $(filter-out $(KOKKOS_PATH)/core/src/impl/Kokkos_Profiling_Interface.cpp,$(KOKKOS_SRC)) -endif - # Don't include Kokkos_Serial.cpp or Kokkos_Serial_Task.cpp if not using Serial # device to avoid a link warning. ifneq ($(KOKKOS_INTERNAL_USE_SERIAL), 1) diff --git a/lib/kokkos/README b/lib/kokkos/README index d6c66634dd..31d134bf0a 100644 --- a/lib/kokkos/README +++ b/lib/kokkos/README @@ -1,87 +1,101 @@ -Kokkos implements a programming model in C++ for writing performance portable +Kokkos Core implements a programming model in C++ for writing performance portable applications targeting all major HPC platforms. For that purpose it provides abstractions for both parallel execution of code and data management. Kokkos is designed to target complex node architectures with N-level memory hierarchies and multiple types of execution resources. It currently can use OpenMP, Pthreads and CUDA as backend programming models. -Kokkos is licensed under standard 3-clause BSD terms of use. For specifics -see the LICENSE file contained in the repository or distribution. +Kokkos Core is part of the Kokkos C++ Performance Portability Programming EcoSystem, +which also provides math kernels (https://github.com/kokkos/kokkos-kernels), as well as +profiling and debugging tools (https://github.com/kokkos/kokkos-tools). -The core developers of Kokkos are Carter Edwards and Christian Trott -at the Computer Science Research Institute of the Sandia National -Laboratories. +# Learning about Kokkos -The KokkosP interface and associated tools are developed by the Application -Performance Team and Kokkos core developers at Sandia National Laboratories. +A programming guide can be found on the Wiki, the API reference is under development. -To learn more about Kokkos consider watching one of our presentations: -GTC 2015: - http://on-demand.gputechconf.com/gtc/2015/video/S5166.html - http://on-demand.gputechconf.com/gtc/2015/presentation/S5166-H-Carter-Edwards.pdf +For questions find us on Slack: https://kokkosteam.slack.com or open a github issue. -A programming guide can be found under doc/Kokkos_PG.pdf. This is an initial version -and feedback is greatly appreciated. +For non-public questions send an email to +crtrott(at)sandia.gov A separate repository with extensive tutorial material can be found under https://github.com/kokkos/kokkos-tutorials. -If you have a patch to contribute please feel free to issue a pull request against -the develop branch. For major contributions it is better to contact us first -for guidance. - -For questions please send an email to -kokkos-users@software.sandia.gov +Furthermore, the 'example/tutorial' directory provides step by step tutorial +examples which explain many of the features of Kokkos. They work with +simple Makefiles. To build with g++ and OpenMP simply type 'make' +in the 'example/tutorial' directory. This will build all examples in the +subfolders. To change the build options refer to the Programming Guide +in the compilation section. -For non-public questions send an email to -hcedwar(at)sandia.gov and crtrott(at)sandia.gov - -============================================================================ -====Requirements============================================================ -============================================================================ - -Primary tested compilers on X86 are: - GCC 4.8.4 - GCC 4.9.3 - GCC 5.1.0 - GCC 5.3.0 - GCC 6.1.0 - Intel 15.0.2 - Intel 16.0.1 - Intel 17.1.043 - Intel 17.4.196 - Intel 18.0.128 - Clang 3.5.2 - Clang 3.6.1 - Clang 3.7.1 - Clang 3.8.1 - Clang 3.9.0 - Clang 4.0.0 - Clang 4.0.0 for CUDA (CUDA Toolkit 8.0.44) - PGI 17.10 - NVCC 7.0 for CUDA (with gcc 4.8.4) - NVCC 7.5 for CUDA (with gcc 4.8.4) - NVCC 8.0.44 for CUDA (with gcc 5.3.0) - -Primary tested compilers on Power 8 are: - GCC 5.4.0 (OpenMP,Serial) - IBM XL 13.1.5 (OpenMP, Serial) (There is a workaround in place to avoid a compiler bug) - NVCC 8.0.44 for CUDA (with gcc 5.4.0) - NVCC 9.0.103 for CUDA (with gcc 6.3.0) - -Primary tested compilers on Intel KNL are: - GCC 6.2.0 - Intel 16.4.258 (with gcc 4.7.2) - Intel 17.2.174 (with gcc 4.9.3) - Intel 18.0.128 (with gcc 4.9.3) - -Other compilers working: - X86: - Cygwin 2.1.0 64bit with gcc 4.9.3 - -Known non-working combinations: - Power8: - Pthreads backend +To learn more about Kokkos consider watching one of our presentations: +* GTC 2015: + - http://on-demand.gputechconf.com/gtc/2015/video/S5166.html + - http://on-demand.gputechconf.com/gtc/2015/presentation/S5166-H-Carter-Edwards.pdf + + +# Contributing to Kokkos + +We are open and try to encourage contributions from external developers. +To do so please first open an issue describing the contribution and then issue +a pull request against the develop branch. For larger features it may be good +to get guidance from the core development team first through the github issue. + +Note that Kokkos Core is licensed under standard 3-clause BSD terms of use. +Which means contributing to Kokkos allows anyone else to use your contributions +not just for public purposes but also for closed source commercial projects. +For specifics see the LICENSE file contained in the repository or distribution. + +# Requirements + +### Primary tested compilers on X86 are: + * GCC 4.8.4 + * GCC 4.9.3 + * GCC 5.1.0 + * GCC 5.3.0 + * GCC 6.1.0 + * Intel 15.0.2 + * Intel 16.0.1 + * Intel 17.1.043 + * Intel 17.4.196 + * Intel 18.0.128 + * Clang 3.6.1 + * Clang 3.7.1 + * Clang 3.8.1 + * Clang 3.9.0 + * Clang 4.0.0 + * Clang 4.0.0 for CUDA (CUDA Toolkit 8.0.44) + * Clang 6.0.0 for CUDA (CUDA Toolkit 9.1) + * PGI 17.10 + * NVCC 7.0 for CUDA (with gcc 4.8.4) + * NVCC 7.5 for CUDA (with gcc 4.8.4) + * NVCC 8.0.44 for CUDA (with gcc 5.3.0) + * NVCC 9.1 for CUDA (with gcc 6.1.0) + +### Primary tested compilers on Power 8 are: + * GCC 5.4.0 (OpenMP,Serial) + * IBM XL 13.1.6 (OpenMP, Serial) + * NVCC 8.0.44 for CUDA (with gcc 5.4.0) + * NVCC 9.0.103 for CUDA (with gcc 6.3.0 and XL 13.1.6) + +### Primary tested compilers on Intel KNL are: + * GCC 6.2.0 + * Intel 16.4.258 (with gcc 4.7.2) + * Intel 17.2.174 (with gcc 4.9.3) + * Intel 18.0.128 (with gcc 4.9.3) + +### Primary tested compilers on ARM + * GCC 6.1.0 + +### Other compilers working: + * X86: + - Cygwin 2.1.0 64bit with gcc 4.9.3 + +### Known non-working combinations: + * Power8: + - Pthreads backend + * ARM + - Pthreads backend Primary tested compiler are passing in release mode @@ -97,20 +111,7 @@ NVCC: -Wall -Wshadow -pedantic -Werror -Wsign-compare -Wtype-limits -Wuninitiali Other compilers are tested occasionally, in particular when pushing from develop to master branch, without -Werror and only for a select set of backends. -============================================================================ -====Getting started========================================================= -============================================================================ - -In the 'example/tutorial' directory you will find step by step tutorial -examples which explain many of the features of Kokkos. They work with -simple Makefiles. To build with g++ and OpenMP simply type 'make' -in the 'example/tutorial' directory. This will build all examples in the -subfolders. To change the build options refer to the Programming Guide -in the compilation section. - -============================================================================ -====Running Unit Tests====================================================== -============================================================================ +# Running Unit Tests To run the unit tests create a build directory and run the following commands @@ -121,30 +122,35 @@ make test Run KOKKOS_PATH/generate_makefile.bash --help for more detailed options such as changing the device type for which to build. -============================================================================ -====Install the library===================================================== -============================================================================ +# Installing the library To install Kokkos as a library create a build directory and run the following KOKKOS_PATH/generate_makefile.bash --prefix=INSTALL_PATH -make lib +make kokkoslib make install KOKKOS_PATH/generate_makefile.bash --help for more detailed options such as changing the device type for which to build. -============================================================================ -====CMakeFiles============================================================== -============================================================================ +Note that in many cases it is preferable to build Kokkos inline with an +application. The main reason is that you may otherwise need many different +configurations of Kokkos installed depending on the required compile time +features an application needs. For example there is only one default +execution space, which means you need different installations to have OpenMP +or Pthreads as the default space. Also for the CUDA backend there are certain +choices, such as allowing relocatable device code, which must be made at +installation time. Building Kokkos inline uses largely the same process +as compiling an application against an installed Kokkos library. See for +example benchmarks/bytes_and_flops/Makefile which can be used with an installed +library and for an inline build. -The CMake files contained in this repository require Tribits and are used -for integration with Trilinos. They do not currently support a standalone -CMake build. +### CMake -=========================================================================== -====Kokkos and CUDA UVM==================================================== -=========================================================================== +Kokkos supports being build as part of a CMake applications. An example can +be found in example/cmake_build. + +# Kokkos and CUDA UVM Kokkos does support UVM as a specific memory space called CudaUVMSpace. Allocations made with that space are accessible from host and device. @@ -154,25 +160,16 @@ In either case UVM comes with a number of restrictions: running. This will lead to segfaults. To avoid that you either need to call Kokkos::Cuda::fence() (or just Kokkos::fence()), after kernels, or you can set the environment variable CUDA_LAUNCH_BLOCKING=1. -Furthermore in multi socket multi GPU machines, UVM defaults to using -zero copy allocations for technical reasons related to using multiple +Furthermore in multi socket multi GPU machines without NVLINK, UVM defaults +to using zero copy allocations for technical reasons related to using multiple GPUs from the same process. If an executable doesn't do that (e.g. each MPI rank of an application uses a single GPU [can be the same GPU for multiple MPI ranks]) you can set CUDA_MANAGED_FORCE_DEVICE_ALLOC=1. This will enforce proper UVM allocations, but can lead to errors if more than a single GPU is used by a single process. -=========================================================================== -====Contributing=========================================================== -=========================================================================== - -Contributions to Kokkos are welcome. In order to do so, please open an issue -where a feature request or bug can be discussed. Then issue a pull request -with your contribution. Pull requests must be issued against the develop branch. -=========================================================================== -====Citing Kokkos========================================================== -=========================================================================== +# Citing Kokkos If you publish work which mentions Kokkos, please cite the following paper: diff --git a/lib/kokkos/algorithms/src/Kokkos_Random.hpp b/lib/kokkos/algorithms/src/Kokkos_Random.hpp index 3db9a145d7..1c659e44a4 100644 --- a/lib/kokkos/algorithms/src/Kokkos_Random.hpp +++ b/lib/kokkos/algorithms/src/Kokkos_Random.hpp @@ -35,7 +35,7 @@ // NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. // -// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov) +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) // // ************************************************************************ //@HEADER @@ -1530,7 +1530,7 @@ struct fill_random_functor_range{ typename RandomPool::generator_type gen = rand_pool.get_state(); for(IndexType j=0;j(a.dimension_0())) + if(idx(a.extent(0))) a(idx) = Rand::draw(gen,range); } rand_pool.free_state(gen); @@ -1555,8 +1555,8 @@ struct fill_random_functor_range{ typename RandomPool::generator_type gen = rand_pool.get_state(); for(IndexType j=0;j(a.dimension_0())) { - for(IndexType k=0;k(a.dimension_1());k++) + if(idx(a.extent(0))) { + for(IndexType k=0;k(a.extent(1));k++) a(idx,k) = Rand::draw(gen,range); } } @@ -1583,9 +1583,9 @@ struct fill_random_functor_range{ typename RandomPool::generator_type gen = rand_pool.get_state(); for(IndexType j=0;j(a.dimension_0())) { - for(IndexType k=0;k(a.dimension_1());k++) - for(IndexType l=0;l(a.dimension_2());l++) + if(idx(a.extent(0))) { + for(IndexType k=0;k(a.extent(1));k++) + for(IndexType l=0;l(a.extent(2));l++) a(idx,k,l) = Rand::draw(gen,range); } } @@ -1611,10 +1611,10 @@ struct fill_random_functor_range{ typename RandomPool::generator_type gen = rand_pool.get_state(); for(IndexType j=0;j(a.dimension_0())) { - for(IndexType k=0;k(a.dimension_1());k++) - for(IndexType l=0;l(a.dimension_2());l++) - for(IndexType m=0;m(a.dimension_3());m++) + if(idx(a.extent(0))) { + for(IndexType k=0;k(a.extent(1));k++) + for(IndexType l=0;l(a.extent(2));l++) + for(IndexType m=0;m(a.extent(3));m++) a(idx,k,l,m) = Rand::draw(gen,range); } } @@ -1640,11 +1640,11 @@ struct fill_random_functor_range{ typename RandomPool::generator_type gen = rand_pool.get_state(); for(IndexType j=0;j(a.dimension_0())) { - for(IndexType k=0;k(a.dimension_1());k++) - for(IndexType l=0;l(a.dimension_2());l++) - for(IndexType m=0;m(a.dimension_3());m++) - for(IndexType n=0;n(a.dimension_4());n++) + if(idx(a.extent(0))) { + for(IndexType k=0;k(a.extent(1));k++) + for(IndexType l=0;l(a.extent(2));l++) + for(IndexType m=0;m(a.extent(3));m++) + for(IndexType n=0;n(a.extent(4));n++) a(idx,k,l,m,n) = Rand::draw(gen,range); } } @@ -1670,12 +1670,12 @@ struct fill_random_functor_range{ typename RandomPool::generator_type gen = rand_pool.get_state(); for(IndexType j=0;j(a.dimension_0())) { - for(IndexType k=0;k(a.dimension_1());k++) - for(IndexType l=0;l(a.dimension_2());l++) - for(IndexType m=0;m(a.dimension_3());m++) - for(IndexType n=0;n(a.dimension_4());n++) - for(IndexType o=0;o(a.dimension_5());o++) + if(idx(a.extent(0))) { + for(IndexType k=0;k(a.extent(1));k++) + for(IndexType l=0;l(a.extent(2));l++) + for(IndexType m=0;m(a.extent(3));m++) + for(IndexType n=0;n(a.extent(4));n++) + for(IndexType o=0;o(a.extent(5));o++) a(idx,k,l,m,n,o) = Rand::draw(gen,range); } } @@ -1701,13 +1701,13 @@ struct fill_random_functor_range{ typename RandomPool::generator_type gen = rand_pool.get_state(); for(IndexType j=0;j(a.dimension_0())) { - for(IndexType k=0;k(a.dimension_1());k++) - for(IndexType l=0;l(a.dimension_2());l++) - for(IndexType m=0;m(a.dimension_3());m++) - for(IndexType n=0;n(a.dimension_4());n++) - for(IndexType o=0;o(a.dimension_5());o++) - for(IndexType p=0;p(a.dimension_6());p++) + if(idx(a.extent(0))) { + for(IndexType k=0;k(a.extent(1));k++) + for(IndexType l=0;l(a.extent(2));l++) + for(IndexType m=0;m(a.extent(3));m++) + for(IndexType n=0;n(a.extent(4));n++) + for(IndexType o=0;o(a.extent(5));o++) + for(IndexType p=0;p(a.extent(6));p++) a(idx,k,l,m,n,o,p) = Rand::draw(gen,range); } } @@ -1733,14 +1733,14 @@ struct fill_random_functor_range{ typename RandomPool::generator_type gen = rand_pool.get_state(); for(IndexType j=0;j(a.dimension_0())) { - for(IndexType k=0;k(a.dimension_1());k++) - for(IndexType l=0;l(a.dimension_2());l++) - for(IndexType m=0;m(a.dimension_3());m++) - for(IndexType n=0;n(a.dimension_4());n++) - for(IndexType o=0;o(a.dimension_5());o++) - for(IndexType p=0;p(a.dimension_6());p++) - for(IndexType q=0;q(a.dimension_7());q++) + if(idx(a.extent(0))) { + for(IndexType k=0;k(a.extent(1));k++) + for(IndexType l=0;l(a.extent(2));l++) + for(IndexType m=0;m(a.extent(3));m++) + for(IndexType n=0;n(a.extent(4));n++) + for(IndexType o=0;o(a.extent(5));o++) + for(IndexType p=0;p(a.extent(6));p++) + for(IndexType q=0;q(a.extent(7));q++) a(idx,k,l,m,n,o,p,q) = Rand::draw(gen,range); } } @@ -1765,7 +1765,7 @@ struct fill_random_functor_begin_end{ typename RandomPool::generator_type gen = rand_pool.get_state(); for(IndexType j=0;j(a.dimension_0())) + if(idx(a.extent(0))) a(idx) = Rand::draw(gen,begin,end); } rand_pool.free_state(gen); @@ -1790,8 +1790,8 @@ struct fill_random_functor_begin_end{ typename RandomPool::generator_type gen = rand_pool.get_state(); for(IndexType j=0;j(a.dimension_0())) { - for(IndexType k=0;k(a.dimension_1());k++) + if(idx(a.extent(0))) { + for(IndexType k=0;k(a.extent(1));k++) a(idx,k) = Rand::draw(gen,begin,end); } } @@ -1818,9 +1818,9 @@ struct fill_random_functor_begin_end{ typename RandomPool::generator_type gen = rand_pool.get_state(); for(IndexType j=0;j(a.dimension_0())) { - for(IndexType k=0;k(a.dimension_1());k++) - for(IndexType l=0;l(a.dimension_2());l++) + if(idx(a.extent(0))) { + for(IndexType k=0;k(a.extent(1));k++) + for(IndexType l=0;l(a.extent(2));l++) a(idx,k,l) = Rand::draw(gen,begin,end); } } @@ -1846,10 +1846,10 @@ struct fill_random_functor_begin_end{ typename RandomPool::generator_type gen = rand_pool.get_state(); for(IndexType j=0;j(a.dimension_0())) { - for(IndexType k=0;k(a.dimension_1());k++) - for(IndexType l=0;l(a.dimension_2());l++) - for(IndexType m=0;m(a.dimension_3());m++) + if(idx(a.extent(0))) { + for(IndexType k=0;k(a.extent(1));k++) + for(IndexType l=0;l(a.extent(2));l++) + for(IndexType m=0;m(a.extent(3));m++) a(idx,k,l,m) = Rand::draw(gen,begin,end); } } @@ -1875,11 +1875,11 @@ struct fill_random_functor_begin_end{ typename RandomPool::generator_type gen = rand_pool.get_state(); for(IndexType j=0;j(a.dimension_0())){ - for(IndexType l=0;l(a.dimension_1());l++) - for(IndexType m=0;m(a.dimension_2());m++) - for(IndexType n=0;n(a.dimension_3());n++) - for(IndexType o=0;o(a.dimension_4());o++) + if(idx(a.extent(0))){ + for(IndexType l=0;l(a.extent(1));l++) + for(IndexType m=0;m(a.extent(2));m++) + for(IndexType n=0;n(a.extent(3));n++) + for(IndexType o=0;o(a.extent(4));o++) a(idx,l,m,n,o) = Rand::draw(gen,begin,end); } } @@ -1905,12 +1905,12 @@ struct fill_random_functor_begin_end{ typename RandomPool::generator_type gen = rand_pool.get_state(); for(IndexType j=0;j(a.dimension_0())) { - for(IndexType k=0;k(a.dimension_1());k++) - for(IndexType l=0;l(a.dimension_2());l++) - for(IndexType m=0;m(a.dimension_3());m++) - for(IndexType n=0;n(a.dimension_4());n++) - for(IndexType o=0;o(a.dimension_5());o++) + if(idx(a.extent(0))) { + for(IndexType k=0;k(a.extent(1));k++) + for(IndexType l=0;l(a.extent(2));l++) + for(IndexType m=0;m(a.extent(3));m++) + for(IndexType n=0;n(a.extent(4));n++) + for(IndexType o=0;o(a.extent(5));o++) a(idx,k,l,m,n,o) = Rand::draw(gen,begin,end); } } @@ -1937,13 +1937,13 @@ struct fill_random_functor_begin_end{ typename RandomPool::generator_type gen = rand_pool.get_state(); for(IndexType j=0;j(a.dimension_0())) { - for(IndexType k=0;k(a.dimension_1());k++) - for(IndexType l=0;l(a.dimension_2());l++) - for(IndexType m=0;m(a.dimension_3());m++) - for(IndexType n=0;n(a.dimension_4());n++) - for(IndexType o=0;o(a.dimension_5());o++) - for(IndexType p=0;p(a.dimension_6());p++) + if(idx(a.extent(0))) { + for(IndexType k=0;k(a.extent(1));k++) + for(IndexType l=0;l(a.extent(2));l++) + for(IndexType m=0;m(a.extent(3));m++) + for(IndexType n=0;n(a.extent(4));n++) + for(IndexType o=0;o(a.extent(5));o++) + for(IndexType p=0;p(a.extent(6));p++) a(idx,k,l,m,n,o,p) = Rand::draw(gen,begin,end); } } @@ -1969,14 +1969,14 @@ struct fill_random_functor_begin_end{ typename RandomPool::generator_type gen = rand_pool.get_state(); for(IndexType j=0;j(a.dimension_0())) { - for(IndexType k=0;k(a.dimension_1());k++) - for(IndexType l=0;l(a.dimension_2());l++) - for(IndexType m=0;m(a.dimension_3());m++) - for(IndexType n=0;n(a.dimension_4());n++) - for(IndexType o=0;o(a.dimension_5());o++) - for(IndexType p=0;p(a.dimension_6());p++) - for(IndexType q=0;q(a.dimension_7());q++) + if(idx(a.extent(0))) { + for(IndexType k=0;k(a.extent(1));k++) + for(IndexType l=0;l(a.extent(2));l++) + for(IndexType m=0;m(a.extent(3));m++) + for(IndexType n=0;n(a.extent(4));n++) + for(IndexType o=0;o(a.extent(5));o++) + for(IndexType p=0;p(a.extent(6));p++) + for(IndexType q=0;q(a.extent(7));q++) a(idx,k,l,m,n,o,p,q) = Rand::draw(gen,begin,end); } } @@ -1988,14 +1988,14 @@ struct fill_random_functor_begin_end{ template void fill_random(ViewType a, RandomPool g, typename ViewType::const_value_type range) { - int64_t LDA = a.dimension_0(); + int64_t LDA = a.extent(0); if(LDA>0) parallel_for((LDA+127)/128,Impl::fill_random_functor_range(a,g,range)); } template void fill_random(ViewType a, RandomPool g, typename ViewType::const_value_type begin,typename ViewType::const_value_type end ) { - int64_t LDA = a.dimension_0(); + int64_t LDA = a.extent(0); if(LDA>0) parallel_for((LDA+127)/128,Impl::fill_random_functor_begin_end(a,g,begin,end)); } diff --git a/lib/kokkos/algorithms/src/Kokkos_Sort.hpp b/lib/kokkos/algorithms/src/Kokkos_Sort.hpp index 237de751fe..888476045b 100644 --- a/lib/kokkos/algorithms/src/Kokkos_Sort.hpp +++ b/lib/kokkos/algorithms/src/Kokkos_Sort.hpp @@ -35,7 +35,7 @@ // NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. // -// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov) +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) // // ************************************************************************ //@HEADER @@ -120,7 +120,6 @@ public: KOKKOS_INLINE_FUNCTION void operator() (const int& i) const { - // printf("copy: dst(%i) src(%i)\n",i+dst_offset,i); copy_op::copy(dst_values,i+dst_offset,src_values,i); } }; @@ -151,20 +150,22 @@ public: DstViewType dst_values ; perm_view_type sort_order ; src_view_type src_values ; + int src_offset ; copy_permute_functor( DstViewType const & dst_values_ , PermuteViewType const & sort_order_ , SrcViewType const & src_values_ + , int const & src_offset_ ) : dst_values( dst_values_ ) , sort_order( sort_order_ ) , src_values( src_values_ ) + , src_offset( src_offset_ ) {} KOKKOS_INLINE_FUNCTION void operator() (const int& i) const { - // printf("copy_permute: dst(%i) src(%i)\n",i,sort_order(i)); - copy_op::copy(dst_values,i,src_values,sort_order(i)); + copy_op::copy(dst_values,i,src_values,src_offset+sort_order(i)); } }; @@ -259,19 +260,21 @@ public: // Create the permutation vector, the bin_offset array and the bin_count array. Can be called again if keys changed void create_permute_vector() { const size_t len = range_end - range_begin ; - Kokkos::parallel_for (Kokkos::RangePolicy (0,len),*this); - Kokkos::parallel_scan(Kokkos::RangePolicy (0,bin_op.max_bins()) ,*this); + Kokkos::parallel_for ("Kokkos::Sort::BinCount",Kokkos::RangePolicy (0,len),*this); + Kokkos::parallel_scan("Kokkos::Sort::BinOffset",Kokkos::RangePolicy (0,bin_op.max_bins()) ,*this); Kokkos::deep_copy(bin_count_atomic,0); - Kokkos::parallel_for (Kokkos::RangePolicy (0,len),*this); + Kokkos::parallel_for ("Kokkos::Sort::BinBinning",Kokkos::RangePolicy (0,len),*this); if(sort_within_bins) - Kokkos::parallel_for (Kokkos::RangePolicy(0,bin_op.max_bins()) ,*this); + Kokkos::parallel_for ("Kokkos::Sort::BinSort",Kokkos::RangePolicy(0,bin_op.max_bins()) ,*this); } - // Sort a view with respect ot the first dimension using the permutation array + // Sort a subset of a view with respect to the first dimension using the permutation array template - void sort( ValuesViewType const & values) + void sort( ValuesViewType const & values + , int values_range_begin + , int values_range_end) const { typedef Kokkos::View< typename ValuesViewType::data_type, @@ -280,6 +283,10 @@ public: scratch_view_type ; const size_t len = range_end - range_begin ; + const size_t values_len = values_range_end - values_range_begin ; + if (len != values_len) { + Kokkos::abort("BinSort::sort: values range length != permutation vector length"); + } scratch_view_type sorted_values("Scratch", @@ -297,19 +304,25 @@ public: , offset_type /* PermuteViewType */ , ValuesViewType /* SrcViewType */ > - functor( sorted_values , sort_order , values ); + functor( sorted_values , sort_order , values, values_range_begin - range_begin ); - parallel_for( Kokkos::RangePolicy(0,len),functor); + parallel_for("Kokkos::Sort::CopyPermute", Kokkos::RangePolicy(0,len),functor); } { copy_functor< ValuesViewType , scratch_view_type > functor( values , range_begin , sorted_values ); - parallel_for( Kokkos::RangePolicy(0,len),functor); + parallel_for("Kokkos::Sort::Copy", Kokkos::RangePolicy(0,len),functor); } } + template + void sort( ValuesViewType const & values ) const + { + this->sort( values, 0, /*values.extent(0)*/ range_end - range_begin ); + } + // Get the permutation vector KOKKOS_INLINE_FUNCTION offset_type get_permute_vector() const { return sort_order;} @@ -327,7 +340,7 @@ public: KOKKOS_INLINE_FUNCTION void operator() (const bin_count_tag& tag, const int& i) const { const int j = range_begin + i ; - bin_count_atomic(bin_op.bin(keys,j))++; + bin_count_atomic(bin_op.bin(keys, j))++; } KOKKOS_INLINE_FUNCTION @@ -512,7 +525,7 @@ void sort( ViewType const & view , bool const always_use_kokkos_sort = false) Kokkos::Experimental::MinMaxScalar result; Kokkos::Experimental::MinMax reducer(result); - parallel_reduce(Kokkos::RangePolicy(0,view.extent(0)), + parallel_reduce("Kokkos::Sort::FindExtent",Kokkos::RangePolicy(0,view.extent(0)), Impl::min_max_functor(view),reducer); if(result.min_val == result.max_val) return; BinSort bin_sort(view,CompType(view.extent(0)/2,result.min_val,result.max_val),true); @@ -532,7 +545,7 @@ void sort( ViewType view Kokkos::Experimental::MinMaxScalar result; Kokkos::Experimental::MinMax reducer(result); - parallel_reduce( range_policy( begin , end ) + parallel_reduce("Kokkos::Sort::FindExtent", range_policy( begin , end ) , Impl::min_max_functor(view),reducer ); if(result.min_val == result.max_val) return; @@ -541,8 +554,9 @@ void sort( ViewType view bin_sort(view,begin,end,CompType((end-begin)/2,result.min_val,result.max_val),true); bin_sort.create_permute_vector(); - bin_sort.sort(view); + bin_sort.sort(view,begin,end); } + } #endif diff --git a/lib/kokkos/algorithms/unit_tests/TestCuda.cpp b/lib/kokkos/algorithms/unit_tests/TestCuda.cpp index 710eeb8ada..86fdccd0e7 100644 --- a/lib/kokkos/algorithms/unit_tests/TestCuda.cpp +++ b/lib/kokkos/algorithms/unit_tests/TestCuda.cpp @@ -35,7 +35,7 @@ // NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. // -// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov) +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) // // ************************************************************************ //@HEADER @@ -61,14 +61,9 @@ class cuda : public ::testing::Test { protected: static void SetUpTestCase() { - std::cout << std::setprecision(5) << std::scientific; - Kokkos::HostSpace::execution_space::initialize(); - Kokkos::Cuda::initialize( Kokkos::Cuda::SelectDevice(0) ); } static void TearDownTestCase() { - Kokkos::Cuda::finalize(); - Kokkos::HostSpace::execution_space::finalize(); } }; diff --git a/lib/kokkos/algorithms/unit_tests/TestOpenMP.cpp b/lib/kokkos/algorithms/unit_tests/TestOpenMP.cpp index c2c118ce1a..c4ddde7b7f 100644 --- a/lib/kokkos/algorithms/unit_tests/TestOpenMP.cpp +++ b/lib/kokkos/algorithms/unit_tests/TestOpenMP.cpp @@ -35,7 +35,7 @@ // NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. // -// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov) +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) // // ************************************************************************ //@HEADER @@ -60,25 +60,10 @@ protected: static void SetUpTestCase() { std::cout << std::setprecision(5) << std::scientific; - - int threads_count = 0; - #pragma omp parallel - { - #pragma omp atomic - ++threads_count; - } - - if (threads_count > 3) { - threads_count /= 2; - } - - Kokkos::OpenMP::initialize( threads_count ); - Kokkos::OpenMP::print_configuration( std::cout ); } static void TearDownTestCase() { - Kokkos::OpenMP::finalize(); } }; diff --git a/lib/kokkos/algorithms/unit_tests/TestROCm.cpp b/lib/kokkos/algorithms/unit_tests/TestROCm.cpp index 720b377ed2..15179509bb 100644 --- a/lib/kokkos/algorithms/unit_tests/TestROCm.cpp +++ b/lib/kokkos/algorithms/unit_tests/TestROCm.cpp @@ -35,7 +35,7 @@ // NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. // -// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov) +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) // // ************************************************************************ //@HEADER @@ -62,13 +62,9 @@ protected: static void SetUpTestCase() { std::cout << std::setprecision(5) << std::scientific; - Kokkos::HostSpace::execution_space::initialize(); - Kokkos::Experimental::ROCm::initialize( Kokkos::Experimental::ROCm::SelectDevice(0) ); } static void TearDownTestCase() { - Kokkos::Experimental::ROCm::finalize(); - Kokkos::HostSpace::execution_space::finalize(); } }; diff --git a/lib/kokkos/algorithms/unit_tests/TestRandom.hpp b/lib/kokkos/algorithms/unit_tests/TestRandom.hpp index 2771f1793d..73bd416f2a 100644 --- a/lib/kokkos/algorithms/unit_tests/TestRandom.hpp +++ b/lib/kokkos/algorithms/unit_tests/TestRandom.hpp @@ -34,7 +34,7 @@ // NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. // -// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov) +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) // // ************************************************************************ //@HEADER diff --git a/lib/kokkos/algorithms/unit_tests/TestSerial.cpp b/lib/kokkos/algorithms/unit_tests/TestSerial.cpp index a1df93e07b..9cf998f773 100644 --- a/lib/kokkos/algorithms/unit_tests/TestSerial.cpp +++ b/lib/kokkos/algorithms/unit_tests/TestSerial.cpp @@ -35,7 +35,7 @@ // NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. // -// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov) +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) // // ************************************************************************ //@HEADER @@ -62,13 +62,10 @@ class serial : public ::testing::Test { protected: static void SetUpTestCase() { - std::cout << std::setprecision (5) << std::scientific; - Kokkos::Serial::initialize (); } static void TearDownTestCase () { - Kokkos::Serial::finalize (); } }; diff --git a/lib/kokkos/algorithms/unit_tests/TestSort.hpp b/lib/kokkos/algorithms/unit_tests/TestSort.hpp index 2cb0b89712..e0c646c199 100644 --- a/lib/kokkos/algorithms/unit_tests/TestSort.hpp +++ b/lib/kokkos/algorithms/unit_tests/TestSort.hpp @@ -34,7 +34,7 @@ // NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. // -// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov) +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) // // ************************************************************************ //@HEADER @@ -171,10 +171,10 @@ void test_3D_sort(unsigned int n) { double sum_after = 0.0; unsigned int sort_fails = 0; - Kokkos::parallel_reduce(keys.dimension_0(),sum3D(keys),sum_before); + Kokkos::parallel_reduce(keys.extent(0),sum3D(keys),sum_before); int bin_1d = 1; - while( bin_1d*bin_1d*bin_1d*4< (int) keys.dimension_0() ) bin_1d*=2; + while( bin_1d*bin_1d*bin_1d*4< (int) keys.extent(0) ) bin_1d*=2; int bin_max[3] = {bin_1d,bin_1d,bin_1d}; typename KeyViewType::value_type min[3] = {0,0,0}; typename KeyViewType::value_type max[3] = {100,100,100}; @@ -186,8 +186,8 @@ void test_3D_sort(unsigned int n) { Sorter.create_permute_vector(); Sorter.template sort< KeyViewType >(keys); - Kokkos::parallel_reduce(keys.dimension_0(),sum3D(keys),sum_after); - Kokkos::parallel_reduce(keys.dimension_0()-1,bin3d_is_sorted_struct(keys,bin_1d,min[0],max[0]),sort_fails); + Kokkos::parallel_reduce(keys.extent(0),sum3D(keys),sum_after); + Kokkos::parallel_reduce(keys.extent(0)-1,bin3d_is_sorted_struct(keys,bin_1d,min[0],max[0]),sort_fails); double ratio = sum_before/sum_after; double epsilon = 1e-10; @@ -205,24 +205,13 @@ void test_3D_sort(unsigned int n) { template void test_dynamic_view_sort(unsigned int n ) { - typedef typename ExecutionSpace::memory_space memory_space ; typedef Kokkos::Experimental::DynamicView KeyDynamicViewType; typedef Kokkos::View KeyViewType; const size_t upper_bound = 2 * n ; + const size_t min_chunk_size = 1024; - const size_t total_alloc_size = n * sizeof(KeyType) * 1.2 ; - const size_t superblock_size = std::min(total_alloc_size, size_t(1000000)); - - typename KeyDynamicViewType::memory_pool - pool( memory_space() - , n * sizeof(KeyType) * 1.2 - , 500 /* min block size in bytes */ - , 30000 /* max block size in bytes */ - , superblock_size - ); - - KeyDynamicViewType keys("Keys",pool,upper_bound); + KeyDynamicViewType keys("Keys", min_chunk_size, upper_bound); keys.resize_serial(n); @@ -230,13 +219,15 @@ void test_dynamic_view_sort(unsigned int n ) // Test sorting array with all numbers equal Kokkos::deep_copy(keys_view,KeyType(1)); - Kokkos::Experimental::deep_copy(keys,keys_view); + Kokkos::deep_copy(keys,keys_view); Kokkos::sort(keys, 0 /* begin */ , n /* end */ ); Kokkos::Random_XorShift64_Pool g(1931); Kokkos::fill_random(keys_view,g,Kokkos::Random_XorShift64_Pool::generator_type::MAX_URAND); - Kokkos::Experimental::deep_copy(keys,keys_view); + ExecutionSpace::fence(); + Kokkos::deep_copy(keys,keys_view); + //ExecutionSpace::fence(); double sum_before = 0.0; double sum_after = 0.0; @@ -246,7 +237,9 @@ void test_dynamic_view_sort(unsigned int n ) Kokkos::sort(keys, 0 /* begin */ , n /* end */ ); - Kokkos::Experimental::deep_copy( keys_view , keys ); + ExecutionSpace::fence(); // Need this fence to prevent BusError with Cuda + Kokkos::deep_copy( keys_view , keys ); + //ExecutionSpace::fence(); Kokkos::parallel_reduce(n,sum(keys_view),sum_after); Kokkos::parallel_reduce(n-1,is_sorted_struct(keys_view),sort_fails); @@ -269,6 +262,74 @@ void test_dynamic_view_sort(unsigned int n ) //---------------------------------------------------------------------------- +template +void test_issue_1160() +{ + Kokkos::View element_("element", 10); + Kokkos::View x_("x", 10); + Kokkos::View v_("y", 10); + + auto h_element = Kokkos::create_mirror_view(element_); + auto h_x = Kokkos::create_mirror_view(x_); + auto h_v = Kokkos::create_mirror_view(v_); + + h_element(0) = 9; + h_element(1) = 8; + h_element(2) = 7; + h_element(3) = 6; + h_element(4) = 5; + h_element(5) = 4; + h_element(6) = 3; + h_element(7) = 2; + h_element(8) = 1; + h_element(9) = 0; + + for (int i = 0; i < 10; ++i) { + h_v.access(i, 0) = h_x.access(i, 0) = double(h_element(i)); + } + Kokkos::deep_copy(element_, h_element); + Kokkos::deep_copy(x_, h_x); + Kokkos::deep_copy(v_, h_v); + + typedef decltype(element_) KeyViewType; + typedef Kokkos::BinOp1D< KeyViewType > BinOp; + + int begin = 3; + int end = 8; + auto max = h_element(begin); + auto min = h_element(end - 1); + BinOp binner(end - begin, min, max); + + Kokkos::BinSort Sorter(element_,begin,end,binner,false); + Sorter.create_permute_vector(); + Sorter.sort(element_,begin,end); + + Sorter.sort(x_,begin,end); + Sorter.sort(v_,begin,end); + + Kokkos::deep_copy(h_element, element_); + Kokkos::deep_copy(h_x, x_); + Kokkos::deep_copy(h_v, v_); + + ASSERT_EQ(h_element(0), 9); + ASSERT_EQ(h_element(1), 8); + ASSERT_EQ(h_element(2), 7); + ASSERT_EQ(h_element(3), 2); + ASSERT_EQ(h_element(4), 3); + ASSERT_EQ(h_element(5), 4); + ASSERT_EQ(h_element(6), 5); + ASSERT_EQ(h_element(7), 6); + ASSERT_EQ(h_element(8), 1); + ASSERT_EQ(h_element(9), 0); + + for (int i = 0; i < 10; ++i) { + ASSERT_EQ(h_element(i), int(h_x.access(i, 0))); + ASSERT_EQ(h_element(i), int(h_v.access(i, 0))); + } +} + +//---------------------------------------------------------------------------- + template void test_sort(unsigned int N) { @@ -278,6 +339,7 @@ void test_sort(unsigned int N) test_3D_sort(N); test_dynamic_view_sort(N*N); #endif + test_issue_1160(); } } diff --git a/lib/kokkos/algorithms/unit_tests/TestThreads.cpp b/lib/kokkos/algorithms/unit_tests/TestThreads.cpp index 08749779ff..99cdb7da92 100644 --- a/lib/kokkos/algorithms/unit_tests/TestThreads.cpp +++ b/lib/kokkos/algorithms/unit_tests/TestThreads.cpp @@ -35,7 +35,7 @@ // NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. // -// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov) +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) // // ************************************************************************ //@HEADER @@ -63,25 +63,10 @@ protected: static void SetUpTestCase() { std::cout << std::setprecision(5) << std::scientific; - - unsigned num_threads = 4; - - if (Kokkos::hwloc::available()) { - num_threads = Kokkos::hwloc::get_available_numa_count() - * Kokkos::hwloc::get_available_cores_per_numa() - // * Kokkos::hwloc::get_available_threads_per_core() - ; - - } - - std::cout << "Threads: " << num_threads << std::endl; - - Kokkos::Threads::initialize( num_threads ); } static void TearDownTestCase() { - Kokkos::Threads::finalize(); } }; diff --git a/lib/kokkos/algorithms/unit_tests/UnitTestMain.cpp b/lib/kokkos/algorithms/unit_tests/UnitTestMain.cpp index 9e75b580bc..8feb08332f 100644 --- a/lib/kokkos/algorithms/unit_tests/UnitTestMain.cpp +++ b/lib/kokkos/algorithms/unit_tests/UnitTestMain.cpp @@ -35,16 +35,20 @@ // NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. // -// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov) +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) // // ************************************************************************ //@HEADER */ #include +#include int main(int argc, char *argv[]) { + Kokkos::initialize(argc,argv); ::testing::InitGoogleTest(&argc,argv); - return RUN_ALL_TESTS(); + int result = RUN_ALL_TESTS(); + Kokkos::finalize(); + return result; } diff --git a/lib/kokkos/benchmarks/atomic/Makefile b/lib/kokkos/benchmarks/atomic/Makefile index 41875ee5e4..64b43917de 100644 --- a/lib/kokkos/benchmarks/atomic/Makefile +++ b/lib/kokkos/benchmarks/atomic/Makefile @@ -10,7 +10,7 @@ default: build ifneq (,$(findstring Cuda,$(KOKKOS_DEVICES))) -CXX = ${KOKKOS_PATH}/config/nvcc_wrapper +CXX = ${KOKKOS_PATH}/bin/nvcc_wrapper EXE = ${EXE_NAME}.cuda KOKKOS_CUDA_OPTIONS = "enable_lambda" else diff --git a/lib/kokkos/benchmarks/benchmark_suite/scripts/run_tests.bash b/lib/kokkos/benchmarks/benchmark_suite/scripts/run_tests.bash index 63aaca9e40..9dded535e8 100755 --- a/lib/kokkos/benchmarks/benchmark_suite/scripts/run_tests.bash +++ b/lib/kokkos/benchmarks/benchmark_suite/scripts/run_tests.bash @@ -3,7 +3,7 @@ # BytesAndFlops cd build/bytes_and_flops -USE_CUDA=`grep "_CUDA 1" KokkosCore_config.h | wc -l` +USE_CUDA=`grep "_CUDA" KokkosCore_config.h | wc -l` if [[ ${USE_CUDA} > 0 ]]; then BAF_EXE=bytes_and_flops.cuda @@ -41,4 +41,4 @@ cd ../.. echo "MiniFE: ${FE_PERF_1} ${FE_PERF_2}" PERF_RESULT=`echo "${BAF_PERF_1} ${BAF_PERF_2} ${MD_PERF_1} ${MD_PERF_2} ${FE_PERF_1} ${FE_PERF_2}" | awk '{print ($1+$2+$3+$4+$5+$6)/6}'` -echo "Total Result: " ${PERF_RESULT} \ No newline at end of file +echo "Total Result: " ${PERF_RESULT} diff --git a/lib/kokkos/benchmarks/bytes_and_flops/bench.hpp b/lib/kokkos/benchmarks/bytes_and_flops/bench.hpp index e3fe42a652..59b4d50c44 100644 --- a/lib/kokkos/benchmarks/bytes_and_flops/bench.hpp +++ b/lib/kokkos/benchmarks/bytes_and_flops/bench.hpp @@ -35,7 +35,7 @@ // NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. // -// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov) +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) // // ************************************************************************ //@HEADER diff --git a/lib/kokkos/benchmarks/bytes_and_flops/bench_stride.hpp b/lib/kokkos/benchmarks/bytes_and_flops/bench_stride.hpp index b60ec84994..6509c654e7 100644 --- a/lib/kokkos/benchmarks/bytes_and_flops/bench_stride.hpp +++ b/lib/kokkos/benchmarks/bytes_and_flops/bench_stride.hpp @@ -35,7 +35,7 @@ // NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. // -// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov) +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) // // ************************************************************************ //@HEADER diff --git a/lib/kokkos/benchmarks/bytes_and_flops/bench_unroll_stride.hpp b/lib/kokkos/benchmarks/bytes_and_flops/bench_unroll_stride.hpp index 0992c5b54b..c6651da1e7 100644 --- a/lib/kokkos/benchmarks/bytes_and_flops/bench_unroll_stride.hpp +++ b/lib/kokkos/benchmarks/bytes_and_flops/bench_unroll_stride.hpp @@ -35,7 +35,7 @@ // NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. // -// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov) +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) // // ************************************************************************ //@HEADER diff --git a/lib/kokkos/benchmarks/bytes_and_flops/main.cpp b/lib/kokkos/benchmarks/bytes_and_flops/main.cpp index 8db5ce0eb5..4f46b38717 100644 --- a/lib/kokkos/benchmarks/bytes_and_flops/main.cpp +++ b/lib/kokkos/benchmarks/bytes_and_flops/main.cpp @@ -35,7 +35,7 @@ // NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. // -// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov) +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) // // ************************************************************************ //@HEADER diff --git a/lib/kokkos/benchmarks/gather/gather.hpp b/lib/kokkos/benchmarks/gather/gather.hpp index 406bd28983..bbbd65850f 100644 --- a/lib/kokkos/benchmarks/gather/gather.hpp +++ b/lib/kokkos/benchmarks/gather/gather.hpp @@ -35,7 +35,7 @@ // NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. // -// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov) +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) // // ************************************************************************ //@HEADER diff --git a/lib/kokkos/benchmarks/gather/gather_unroll.hpp b/lib/kokkos/benchmarks/gather/gather_unroll.hpp index 1d01b26ca7..1d9c99adf9 100644 --- a/lib/kokkos/benchmarks/gather/gather_unroll.hpp +++ b/lib/kokkos/benchmarks/gather/gather_unroll.hpp @@ -35,7 +35,7 @@ // NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. // -// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov) +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) // // ************************************************************************ //@HEADER diff --git a/lib/kokkos/benchmarks/gather/main.cpp b/lib/kokkos/benchmarks/gather/main.cpp index 88eb0493c1..ca5238e7fd 100644 --- a/lib/kokkos/benchmarks/gather/main.cpp +++ b/lib/kokkos/benchmarks/gather/main.cpp @@ -35,7 +35,7 @@ // NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. // -// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov) +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) // // ************************************************************************ //@HEADER diff --git a/lib/kokkos/benchmarks/policy_performance/main.cpp b/lib/kokkos/benchmarks/policy_performance/main.cpp index b0ed9bb512..2f5395734a 100644 --- a/lib/kokkos/benchmarks/policy_performance/main.cpp +++ b/lib/kokkos/benchmarks/policy_performance/main.cpp @@ -35,7 +35,7 @@ // NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. // -// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov) +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) // // ************************************************************************ //@HEADER diff --git a/lib/kokkos/benchmarks/policy_performance/policy_perf_test.hpp b/lib/kokkos/benchmarks/policy_performance/policy_perf_test.hpp index 11576413e2..1ab437928d 100644 --- a/lib/kokkos/benchmarks/policy_performance/policy_perf_test.hpp +++ b/lib/kokkos/benchmarks/policy_performance/policy_perf_test.hpp @@ -35,7 +35,7 @@ // NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. // -// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov) +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) // // ************************************************************************ //@HEADER diff --git a/lib/kokkos/cmake/Modules/FindHWLOC.cmake b/lib/kokkos/cmake/Modules/FindHWLOC.cmake index 273dcb5c8a..60df8084d8 100644 --- a/lib/kokkos/cmake/Modules/FindHWLOC.cmake +++ b/lib/kokkos/cmake/Modules/FindHWLOC.cmake @@ -2,7 +2,7 @@ # FindHWLOC # ---------- # -# Try to find HWLOC. +# Try to find HWLOC, based on KOKKOS_HWLOC_DIR # # The following variables are defined: # @@ -10,8 +10,8 @@ # HWLOC_INCLUDE_DIR - HWLOC include directory # HWLOC_LIBRARIES - Libraries needed to use HWLOC -find_path(HWLOC_INCLUDE_DIR hwloc.h) -find_library(HWLOC_LIBRARIES hwloc) +find_path(HWLOC_INCLUDE_DIR hwloc.h PATHS "${KOKKOS_HWLOC_DIR}/include") +find_library(HWLOC_LIBRARIES hwloc PATHS "${KOKKOS_HWLOC_DIR}/lib") include(FindPackageHandleStandardArgs) find_package_handle_standard_args(HWLOC DEFAULT_MSG diff --git a/lib/kokkos/cmake/kokkos_build.cmake b/lib/kokkos/cmake/kokkos_build.cmake index f31680d6e2..76d0655adb 100644 --- a/lib/kokkos/cmake/kokkos_build.cmake +++ b/lib/kokkos/cmake/kokkos_build.cmake @@ -1,7 +1,3 @@ -# kokkos_generated_settings.cmake includes the kokkos library itself in KOKKOS_LIBS -# which we do not want to use for the cmake builds so clean this up -string(REGEX REPLACE "-lkokkos" "" KOKKOS_LIBS ${KOKKOS_LIBS}) - ############################ Detect if submodule ############################### # # With thanks to StackOverflow: @@ -73,6 +69,19 @@ IF(KOKKOS_SEPARATE_LIBS) PUBLIC $<$:${KOKKOS_CXX_FLAGS}> ) + target_include_directories( + kokkoscore + PUBLIC + ${KOKKOS_TPL_INCLUDE_DIRS} + ) + + foreach(lib IN LISTS KOKKOS_TPL_LIBRARY_NAMES) + find_library(LIB_${lib} ${lib} PATHS ${KOKKOS_TPL_LIBRARY_DIRS}) + target_link_libraries(kokkoscore PUBLIC ${LIB_${lib}}) + endforeach() + + target_link_libraries(kokkoscore PUBLIC "${KOKKOS_LINK_FLAGS}") + # Install the kokkoscore library INSTALL (TARGETS kokkoscore EXPORT KokkosTargets @@ -81,12 +90,6 @@ IF(KOKKOS_SEPARATE_LIBS) RUNTIME DESTINATION ${CMAKE_INSTALL_PREFIX}/bin ) - TARGET_LINK_LIBRARIES( - kokkoscore - ${KOKKOS_LD_FLAGS} - ${KOKKOS_EXTRA_LIBS_LIST} - ) - # kokkoscontainers if (DEFINED KOKKOS_CONTAINERS_SRCS) ADD_LIBRARY( @@ -144,12 +147,19 @@ ELSE() PUBLIC $<$:${KOKKOS_CXX_FLAGS}> ) - TARGET_LINK_LIBRARIES( + target_include_directories( kokkos - ${KOKKOS_LD_FLAGS} - ${KOKKOS_EXTRA_LIBS_LIST} + PUBLIC + ${KOKKOS_TPL_INCLUDE_DIRS} ) + foreach(lib IN LISTS KOKKOS_TPL_LIBRARY_NAMES) + find_library(LIB_${lib} ${lib} PATHS ${KOKKOS_TPL_LIBRARY_DIRS}) + target_link_libraries(kokkos PUBLIC ${LIB_${lib}}) + endforeach() + + target_link_libraries(kokkos PUBLIC "${KOKKOS_LINK_FLAGS}") + # Install the kokkos library INSTALL (TARGETS kokkos EXPORT KokkosTargets diff --git a/lib/kokkos/cmake/kokkos_options.cmake b/lib/kokkos/cmake/kokkos_options.cmake index f17710a4ce..25eb8e86ce 100644 --- a/lib/kokkos/cmake/kokkos_options.cmake +++ b/lib/kokkos/cmake/kokkos_options.cmake @@ -25,11 +25,12 @@ list(APPEND KOKKOS_INTERNAL_ENABLE_OPTIONS_LIST Cuda_LDG_Intrinsic Debug Debug_DualView_Modify_Check - Debug_Bounds_Checkt + Debug_Bounds_Check Compiler_Warnings Profiling Profiling_Load_Print Aggressive_Vectorization + Deprecated_Code ) #------------------------------------------------------------------------------- @@ -263,7 +264,8 @@ set(KOKKOS_ENABLE_PROFILING ${KOKKOS_INTERNAL_ENABLE_PROFILING_DEFAULT} CACHE BO set_kokkos_default_default(PROFILING_LOAD_PRINT OFF) set(KOKKOS_ENABLE_PROFILING_LOAD_PRINT ${KOKKOS_INTERNAL_ENABLE_PROFILING_LOAD_PRINT_DEFAULT} CACHE BOOL "Enable profile load print.") - +set_kokkos_default_default(DEPRECATED_CODE ON) +set(KOKKOS_ENABLE_DEPRECATED_CODE ${KOKKOS_INTERNAL_ENABLE_DEPRECATED_CODE_DEFAULT} CACHE BOOL "Enable deprecated code.") #------------------------------------------------------------------------------- diff --git a/lib/kokkos/cmake/kokkos_settings.cmake b/lib/kokkos/cmake/kokkos_settings.cmake index 850a74a670..579fab0c95 100644 --- a/lib/kokkos/cmake/kokkos_settings.cmake +++ b/lib/kokkos/cmake/kokkos_settings.cmake @@ -14,6 +14,13 @@ #------------------------------------------------------------------------------- # Ensure that KOKKOS_ARCH is in the ARCH_LIST +if (KOKKOS_ARCH MATCHES ",") + message("-- Detected a comma in: KOKKOS_ARCH=${KOKKOS_ARCH}") + message("-- Although we prefer KOKKOS_ARCH to be semicolon-delimited, we do allow") + message("-- comma-delimited values for compatibility with scripts (see github.com/trilinos/Trilinos/issues/2330)") + string(REPLACE "," ";" KOKKOS_ARCH "${KOKKOS_ARCH}") + message("-- Commas were changed to semicolons, now KOKKOS_ARCH=${KOKKOS_ARCH}") +endif() foreach(arch ${KOKKOS_ARCH}) list(FIND KOKKOS_ARCH_LIST ${arch} indx) if (indx EQUAL -1) @@ -23,14 +30,13 @@ foreach(arch ${KOKKOS_ARCH}) endforeach() # KOKKOS_SETTINGS uses KOKKOS_ARCH -string(REPLACE ";" "," KOKKOS_ARCH "${KOKKOS_ARCH}") -set(KOKKOS_ARCH ${KOKKOS_ARCH}) +string(REPLACE ";" "," KOKKOS_GMAKE_ARCH "${KOKKOS_ARCH}") # From Makefile.kokkos: Options: yes,no if(${KOKKOS_ENABLE_DEBUG}) - set(KOKKOS_DEBUG yes) + set(KOKKOS_GMAKE_DEBUG yes) else() - set(KOKKOS_DEBUG no) + set(KOKKOS_GMAKE_DEBUG no) endif() #------------------------------- KOKKOS_DEVICES -------------------------------- @@ -43,10 +49,10 @@ foreach(devopt ${KOKKOS_DEVICES_LIST}) endif () endforeach() # List needs to be comma-delmitted -string(REPLACE ";" "," KOKKOS_DEVICES "${KOKKOS_DEVICESl}") +string(REPLACE ";" "," KOKKOS_GMAKE_DEVICES "${KOKKOS_DEVICESl}") #------------------------------- KOKKOS_OPTIONS -------------------------------- -# From Makefile.kokkos: Options: aggressive_vectorization,disable_profiling +# From Makefile.kokkos: Options: aggressive_vectorization,disable_profiling,disable_deprecated_code #compiler_warnings, aggressive_vectorization, disable_profiling, disable_dualview_modify_check, enable_profile_load_print set(KOKKOS_OPTIONSl) @@ -57,7 +63,10 @@ if(${KOKKOS_ENABLE_AGGRESSIVE_VECTORIZATION}) list(APPEND KOKKOS_OPTIONSl aggressive_vectorization) endif() if(NOT ${KOKKOS_ENABLE_PROFILING}) - list(APPEND KOKKOS_OPTIONSl disable_vectorization) + list(APPEND KOKKOS_OPTIONSl disable_profiling) +endif() +if(NOT ${KOKKOS_ENABLE_DEPRECATED_CODE}) + list(APPEND KOKKOS_OPTIONSl disable_deprecated_code) endif() if(NOT ${KOKKOS_ENABLE_DEBUG_DUALVIEW_MODIFY_CHECK}) list(APPEND KOKKOS_OPTIONSl disable_dualview_modify_check) @@ -66,7 +75,7 @@ if(${KOKKOS_ENABLE_PROFILING_LOAD_PRINT}) list(APPEND KOKKOS_OPTIONSl enable_profile_load_print) endif() # List needs to be comma-delimitted -string(REPLACE ";" "," KOKKOS_OPTIONS "${KOKKOS_OPTIONSl}") +string(REPLACE ";" "," KOKKOS_GMAKE_OPTIONS "${KOKKOS_OPTIONSl}") #------------------------------- KOKKOS_USE_TPLS ------------------------------- @@ -78,19 +87,19 @@ foreach(tplopt ${KOKKOS_USE_TPLS_LIST}) endif () endforeach() # List needs to be comma-delimitted -string(REPLACE ";" "," KOKKOS_USE_TPLS "${KOKKOS_USE_TPLSl}") +string(REPLACE ";" "," KOKKOS_GMAKE_USE_TPLS "${KOKKOS_USE_TPLSl}") #------------------------------- KOKKOS_CUDA_OPTIONS --------------------------- # Construct the Makefile options -set(KOKKOS_CUDA_OPTIONS) +set(KOKKOS_CUDA_OPTIONSl) foreach(cudaopt ${KOKKOS_CUDA_OPTIONS_LIST}) if (${KOKKOS_ENABLE_CUDA_${cudaopt}}) list(APPEND KOKKOS_CUDA_OPTIONSl ${KOKKOS_INTERNAL_${cudaopt}}) endif () endforeach() # List needs to be comma-delmitted -string(REPLACE ";" "," KOKKOS_CUDA_OPTIONS "${KOKKOS_CUDA_OPTIONSl}") +string(REPLACE ";" "," KOKKOS_GMAKE_CUDA_OPTIONS "${KOKKOS_CUDA_OPTIONSl}") #------------------------------- PATH VARIABLES -------------------------------- # Want makefile to use same executables specified which means modifying @@ -100,10 +109,10 @@ string(REPLACE ";" "," KOKKOS_CUDA_OPTIONS "${KOKKOS_CUDA_OPTIONSl}") set(KOKKOS_INTERNAL_PATHS) set(addpathl) -foreach(kvar "CUDA;QTHREADS;${KOKKOS_USE_TPLS_LIST}") +foreach(kvar IN LISTS KOKKOS_USE_TPLS_LIST ITEMS CUDA QTHREADS) if(${KOKKOS_ENABLE_${kvar}}) if(DEFINED KOKKOS_${kvar}_DIR) - set(KOKKOS_INTERNAL_PATHS "${KOKKOS_INTERNAL_PATHS} ${kvar}_PATH=${KOKKOS_${kvar}_DIR}") + set(KOKKOS_INTERNAL_PATHS ${KOKKOS_INTERNAL_PATHS} "${kvar}_PATH=${KOKKOS_${kvar}_DIR}") if(IS_DIRECTORY ${KOKKOS_${kvar}_DIR}/bin) list(APPEND addpathl ${KOKKOS_${kvar}_DIR}/bin) endif() @@ -124,10 +133,9 @@ set(KOKKOS_SETTINGS ${KOKKOS_SETTINGS} KOKKOS_INSTALL_PATH=${CMAKE_INSTALL_PREFI # Form of KOKKOS_foo=$KOKKOS_foo foreach(kvar ARCH;DEVICES;DEBUG;OPTIONS;CUDA_OPTIONS;USE_TPLS) - set(KOKKOS_VAR KOKKOS_${kvar}) - if(DEFINED KOKKOS_${kvar}) - if (NOT "${${KOKKOS_VAR}}" STREQUAL "") - set(KOKKOS_SETTINGS ${KOKKOS_SETTINGS} ${KOKKOS_VAR}=${${KOKKOS_VAR}}) + if(DEFINED KOKKOS_GMAKE_${kvar}) + if (NOT "${KOKKOS_GMAKE_${kvar}}" STREQUAL "") + set(KOKKOS_SETTINGS ${KOKKOS_SETTINGS} KOKKOS_${kvar}=${KOKKOS_GMAKE_${kvar}}) endif() endif() endforeach() @@ -147,7 +155,7 @@ if (NOT "${KOKKOS_INTERNAL_PATHS}" STREQUAL "") set(KOKKOS_SETTINGS ${KOKKOS_SETTINGS} ${KOKKOS_INTERNAL_PATHS}) endif() if (NOT "${KOKKOS_INTERNAL_ADDTOPATH}" STREQUAL "") - set(KOKKOS_SETTINGS ${KOKKOS_SETTINGS} PATH=${KOKKOS_INTERNAL_ADDTOPATH}:\${PATH}) + set(KOKKOS_SETTINGS ${KOKKOS_SETTINGS} "PATH=\"${KOKKOS_INTERNAL_ADDTOPATH}:$ENV{PATH}\"") endif() # Final form that gets passed to make @@ -185,7 +193,7 @@ if(KOKKOS_CMAKE_VERBOSE) message(STATUS "") message(STATUS "Architectures:") - message(STATUS " ${KOKKOS_ARCH}") + message(STATUS " ${KOKKOS_GMAKE_ARCH}") message(STATUS "") message(STATUS "Enabled options") @@ -194,43 +202,14 @@ if(KOKKOS_CMAKE_VERBOSE) message(STATUS " KOKKOS_SEPARATE_LIBS") endif() - if(KOKKOS_ENABLE_HWLOC) - message(STATUS " KOKKOS_ENABLE_HWLOC") - endif() - - if(KOKKOS_ENABLE_MEMKIND) - message(STATUS " KOKKOS_ENABLE_MEMKIND") - endif() - - if(KOKKOS_ENABLE_DEBUG) - message(STATUS " KOKKOS_ENABLE_DEBUG") - endif() - - if(KOKKOS_ENABLE_PROFILING) - message(STATUS " KOKKOS_ENABLE_PROFILING") - endif() - - if(KOKKOS_ENABLE_AGGRESSIVE_VECTORIZATION) - message(STATUS " KOKKOS_ENABLE_AGGRESSIVE_VECTORIZATION") - endif() - - if(KOKKOS_ENABLE_CUDA) - if(KOKKOS_ENABLE_CUDA_LDG_INTRINSIC) - message(STATUS " KOKKOS_ENABLE_CUDA_LDG_INTRINSIC") - endif() - - if(KOKKOS_ENABLE_CUDA_UVM) - message(STATUS " KOKKOS_ENABLE_CUDA_UVM") - endif() - - if(KOKKOS_ENABLE_CUDA_RELOCATABLE_DEVICE_CODE) - message(STATUS " KOKKOS_ENABLE_CUDA_RELOCATABLE_DEVICE_CODE") - endif() - - if(KOKKOS_ENABLE_CUDA_LAMBDA) - message(STATUS " KOKKOS_ENABLE_CUDA_LAMBDA") + foreach(opt IN LISTS KOKKOS_INTERNAL_ENABLE_OPTIONS_LIST) + string(TOUPPER ${opt} OPT) + if (KOKKOS_ENABLE_${OPT}) + message(STATUS " KOKKOS_ENABLE_${OPT}") endif() + endforeach() + if(KOKKOS_ENABLE_CUDA) if(KOKKOS_CUDA_DIR) message(STATUS " KOKKOS_CUDA_DIR: ${KOKKOS_CUDA_DIR}") endif() diff --git a/lib/kokkos/cmake/tribits.cmake b/lib/kokkos/cmake/tribits.cmake index 321704a1c8..1b5a7b2adb 100644 --- a/lib/kokkos/cmake/tribits.cmake +++ b/lib/kokkos/cmake/tribits.cmake @@ -3,7 +3,7 @@ INCLUDE(CTest) cmake_policy(SET CMP0054 NEW) -MESSAGE(WARNING "The project name is: ${PROJECT_NAME}") +MESSAGE(STATUS "The project name is: ${PROJECT_NAME}") IF(NOT DEFINED ${PROJECT_NAME}_ENABLE_OpenMP) SET(${PROJECT_NAME}_ENABLE_OpenMP OFF) @@ -84,9 +84,6 @@ ENDFUNCTION() MACRO(TRIBITS_ADD_TEST_DIRECTORIES) - message(STATUS "ProjectName: " ${PROJECT_NAME}) - message(STATUS "Tests: " ${${PROJECT_NAME}_ENABLE_TESTS}) - IF(${${PROJECT_NAME}_ENABLE_TESTS}) FOREACH(TEST_DIR ${ARGN}) ADD_SUBDIRECTORY(${TEST_DIR}) @@ -95,13 +92,11 @@ MACRO(TRIBITS_ADD_TEST_DIRECTORIES) ENDMACRO() MACRO(TRIBITS_ADD_EXAMPLE_DIRECTORIES) - IF(${PACKAGE_NAME}_ENABLE_EXAMPLES OR ${PARENT_PACKAGE_NAME}_ENABLE_EXAMPLES) FOREACH(EXAMPLE_DIR ${ARGN}) ADD_SUBDIRECTORY(${EXAMPLE_DIR}) ENDFOREACH() ENDIF() - ENDMACRO() diff --git a/lib/kokkos/config/configure_compton_cpu.sh b/lib/kokkos/config/configure_compton_cpu.sh deleted file mode 100644 index 17287fb848..0000000000 --- a/lib/kokkos/config/configure_compton_cpu.sh +++ /dev/null @@ -1,190 +0,0 @@ -#!/bin/sh -# -# Copy this script, put it outside the Trilinos source directory, and -# build there. -# -# Additional command-line arguments given to this script will be -# passed directly to CMake. -# - -# -# Force CMake to re-evaluate build options. -# -rm -rf CMake* Trilinos* packages Dart* Testing cmake_install.cmake MakeFile* - -#----------------------------------------------------------------------------- -# Incrementally construct cmake configure options: - -CMAKE_CONFIGURE="" - -#----------------------------------------------------------------------------- -# Location of Trilinos source tree: - -CMAKE_PROJECT_DIR="${HOME}/Trilinos" - -# Location for installation: - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_INSTALL_PREFIX=/home/projects/kokkos/host/`date +%F`" - -#----------------------------------------------------------------------------- -# General build options. -# Use a variable so options can be propagated to CUDA compiler. - -CMAKE_VERBOSE_MAKEFILE=OFF -CMAKE_BUILD_TYPE=RELEASE -# CMAKE_BUILD_TYPE=DEBUG - -#----------------------------------------------------------------------------- -# Build for CUDA architecture: - -CUDA_ARCH="" -# CUDA_ARCH="20" -# CUDA_ARCH="30" -# CUDA_ARCH="35" - -# Build with Intel compiler - -INTEL=ON - -# Build for MIC architecture: - -# INTEL_XEON_PHI=ON - -# Build with HWLOC at location: - -HWLOC_BASE_DIR="/home/projects/libraries/host/hwloc/1.6.2" - -# Location for MPI to use in examples: - -MPI_BASE_DIR="" - -#----------------------------------------------------------------------------- -# MPI configuation only used for examples: -# -# Must have the MPI_BASE_DIR so that the -# include path can be passed to the Cuda compiler - -if [ -n "${MPI_BASE_DIR}" ] ; -then - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D TPL_ENABLE_MPI:BOOL=ON" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D MPI_BASE_DIR:PATH=${MPI_BASE_DIR}" -else - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D TPL_ENABLE_MPI:BOOL=OFF" -fi - -#----------------------------------------------------------------------------- -# Pthread configuation: - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D TPL_ENABLE_Pthread:BOOL=ON" -# CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D TPL_ENABLE_Pthread:BOOL=OFF" - -#----------------------------------------------------------------------------- -# OpenMP configuation: - -# CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_OpenMP:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_OpenMP:BOOL=OFF" - -#----------------------------------------------------------------------------- -#----------------------------------------------------------------------------- -# Configure packages for kokkos-only: - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_ALL_PACKAGES:BOOL=OFF" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_EXAMPLES:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_TESTS:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_KokkosCore:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_KokkosContainers:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_KokkosExample:BOOL=ON" - -#----------------------------------------------------------------------------- -#----------------------------------------------------------------------------- -# Hardware locality cmake configuration: - -if [ -n "${HWLOC_BASE_DIR}" ] ; -then - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D TPL_ENABLE_HWLOC:BOOL=ON" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D HWLOC_INCLUDE_DIRS:FILEPATH=${HWLOC_BASE_DIR}/include" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D HWLOC_LIBRARY_DIRS:FILEPATH=${HWLOC_BASE_DIR}/lib" -fi - -#----------------------------------------------------------------------------- -# Cuda cmake configuration: - -if [ -n "${CUDA_ARCH}" ] ; -then - - # Options to CUDA_NVCC_FLAGS must be semi-colon delimited, - # this is different than the standard CMAKE_CXX_FLAGS syntax. - - CUDA_NVCC_FLAGS="-gencode;arch=compute_${CUDA_ARCH},code=sm_${CUDA_ARCH}" - CUDA_NVCC_FLAGS="${CUDA_NVCC_FLAGS};-Xcompiler;-Wall,-ansi" - - if [ "${CMAKE_BUILD_TYPE}" = "DEBUG" ] ; - then - CUDA_NVCC_FLAGS="${CUDA_NVCC_FLAGS};-g" - else - CUDA_NVCC_FLAGS="${CUDA_NVCC_FLAGS};-O3" - fi - - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D TPL_ENABLE_CUDA:BOOL=ON" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D TPL_ENABLE_CUSPARSE:BOOL=ON" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CUDA_VERBOSE_BUILD:BOOL=OFF" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CUDA_NVCC_FLAGS:STRING=${CUDA_NVCC_FLAGS}" - -fi - -#----------------------------------------------------------------------------- - -if [ "${INTEL}" = "ON" -o "${INTEL_XEON_PHI}" = "ON" ] ; -then - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_C_COMPILER=icc" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_CXX_COMPILER=icpc" -fi - -#----------------------------------------------------------------------------- - -# Cross-compile for Intel Xeon Phi: - -if [ "${INTEL_XEON_PHI}" = "ON" ] ; -then - - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_SYSTEM_NAME=Linux" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_CXX_FLAGS:STRING=-mmic" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_C_FLAGS:STRING=-mmic" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_Fortran_COMPILER:FILEPATH=ifort" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D BLAS_LIBRARY_DIRS:FILEPATH=${MKLROOT}/lib/mic" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D BLAS_LIBRARY_NAMES='mkl_intel_lp64;mkl_sequential;mkl_core;pthread;m'" - - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_CHECKED_STL:BOOL=OFF" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_WARNINGS_AS_ERRORS_FLAGS:STRING=''" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D BUILD_SHARED_LIBS:BOOL=OFF" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D DART_TESTING_TIMEOUT:STRING=600" - - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D LAPACK_LIBRARY_NAMES=''" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D TPL_LAPACK_LIBRARIES=''" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D TPL_ENABLE_BinUtils=OFF" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D TPL_Pthread_LIBRARIES=pthread" - - # Cannot cross-compile fortran compatibility checks on the MIC: - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_Fortran:BOOL=OFF" - - # Tell cmake the answers to compile-and-execute tests - # to prevent cmake from executing a cross-compiled program. - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D HAVE_GCC_ABI_DEMANGLE_EXITCODE=0" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D HAVE_TEUCHOS_BLASFLOAT_EXITCODE=0" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D LAPACK_SLAPY2_WORKS_EXITCODE=0" - -fi - -#----------------------------------------------------------------------------- - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_BUILD_TYPE:STRING=${CMAKE_BUILD_TYPE}" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_VERBOSE_MAKEFILE:BOOL=${CMAKE_VERBOSE_MAKEFILE}" - -#----------------------------------------------------------------------------- - -echo "cmake ${CMAKE_CONFIGURE} ${CMAKE_PROJECT_DIR}" - -cmake ${CMAKE_CONFIGURE} ${CMAKE_PROJECT_DIR} - -#----------------------------------------------------------------------------- - diff --git a/lib/kokkos/config/configure_compton_mic.sh b/lib/kokkos/config/configure_compton_mic.sh deleted file mode 100644 index 7f9aee13f9..0000000000 --- a/lib/kokkos/config/configure_compton_mic.sh +++ /dev/null @@ -1,186 +0,0 @@ -#!/bin/sh -# -# Copy this script, put it outside the Trilinos source directory, and -# build there. -# -# Additional command-line arguments given to this script will be -# passed directly to CMake. -# - -# -# Force CMake to re-evaluate build options. -# -rm -rf CMake* Trilinos* packages Dart* Testing cmake_install.cmake MakeFile* - -#----------------------------------------------------------------------------- -# Incrementally construct cmake configure options: - -CMAKE_CONFIGURE="" - -#----------------------------------------------------------------------------- -# Location of Trilinos source tree: - -CMAKE_PROJECT_DIR="${HOME}/Trilinos" - -# Location for installation: - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_INSTALL_PREFIX=/home/projects/kokkos/mic/`date +%F`" - -#----------------------------------------------------------------------------- -# General build options. -# Use a variable so options can be propagated to CUDA compiler. - -CMAKE_VERBOSE_MAKEFILE=OFF -CMAKE_BUILD_TYPE=RELEASE -# CMAKE_BUILD_TYPE=DEBUG - -#----------------------------------------------------------------------------- -# Build for CUDA architecture: - -CUDA_ARCH="" -# CUDA_ARCH="20" -# CUDA_ARCH="30" -# CUDA_ARCH="35" - -# Build for MIC architecture: - -INTEL_XEON_PHI=ON - -# Build with HWLOC at location: - -HWLOC_BASE_DIR="/home/projects/libraries/mic/hwloc/1.6.2" - -# Location for MPI to use in examples: - -MPI_BASE_DIR="" - -#----------------------------------------------------------------------------- -# MPI configuation only used for examples: -# -# Must have the MPI_BASE_DIR so that the -# include path can be passed to the Cuda compiler - -if [ -n "${MPI_BASE_DIR}" ] ; -then - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D TPL_ENABLE_MPI:BOOL=ON" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D MPI_BASE_DIR:PATH=${MPI_BASE_DIR}" -else - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D TPL_ENABLE_MPI:BOOL=OFF" -fi - -#----------------------------------------------------------------------------- -# Pthread configuation: - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D TPL_ENABLE_Pthread:BOOL=ON" -# CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D TPL_ENABLE_Pthread:BOOL=OFF" - -#----------------------------------------------------------------------------- -# OpenMP configuation: - -# CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_OpenMP:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_OpenMP:BOOL=OFF" - -#----------------------------------------------------------------------------- -#----------------------------------------------------------------------------- -# Configure packages for kokkos-only: - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_ALL_PACKAGES:BOOL=OFF" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_EXAMPLES:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_TESTS:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_KokkosCore:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_KokkosContainers:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_KokkosExample:BOOL=ON" - -#----------------------------------------------------------------------------- -#----------------------------------------------------------------------------- -# Hardware locality cmake configuration: - -if [ -n "${HWLOC_BASE_DIR}" ] ; -then - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D TPL_ENABLE_HWLOC:BOOL=ON" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D HWLOC_INCLUDE_DIRS:FILEPATH=${HWLOC_BASE_DIR}/include" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D HWLOC_LIBRARY_DIRS:FILEPATH=${HWLOC_BASE_DIR}/lib" -fi - -#----------------------------------------------------------------------------- -# Cuda cmake configuration: - -if [ -n "${CUDA_ARCH}" ] ; -then - - # Options to CUDA_NVCC_FLAGS must be semi-colon delimited, - # this is different than the standard CMAKE_CXX_FLAGS syntax. - - CUDA_NVCC_FLAGS="-gencode;arch=compute_${CUDA_ARCH},code=sm_${CUDA_ARCH}" - CUDA_NVCC_FLAGS="${CUDA_NVCC_FLAGS};-Xcompiler;-Wall,-ansi" - - if [ "${CMAKE_BUILD_TYPE}" = "DEBUG" ] ; - then - CUDA_NVCC_FLAGS="${CUDA_NVCC_FLAGS};-g" - else - CUDA_NVCC_FLAGS="${CUDA_NVCC_FLAGS};-O3" - fi - - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D TPL_ENABLE_CUDA:BOOL=ON" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D TPL_ENABLE_CUSPARSE:BOOL=ON" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CUDA_VERBOSE_BUILD:BOOL=OFF" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CUDA_NVCC_FLAGS:STRING=${CUDA_NVCC_FLAGS}" - -fi - -#----------------------------------------------------------------------------- - -if [ "${INTEL}" = "ON" -o "${INTEL_XEON_PHI}" = "ON" ] ; -then - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_C_COMPILER=icc" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_CXX_COMPILER=icpc" -fi - -#----------------------------------------------------------------------------- - -# Cross-compile for Intel Xeon Phi: - -if [ "${INTEL_XEON_PHI}" = "ON" ] ; -then - - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_SYSTEM_NAME=Linux" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_CXX_FLAGS:STRING=-mmic" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_C_FLAGS:STRING=-mmic" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_Fortran_COMPILER:FILEPATH=ifort" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D BLAS_LIBRARY_DIRS:FILEPATH=${MKLROOT}/lib/mic" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D BLAS_LIBRARY_NAMES='mkl_intel_lp64;mkl_sequential;mkl_core;pthread;m'" - - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_CHECKED_STL:BOOL=OFF" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_WARNINGS_AS_ERRORS_FLAGS:STRING=''" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D BUILD_SHARED_LIBS:BOOL=OFF" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D DART_TESTING_TIMEOUT:STRING=600" - - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D LAPACK_LIBRARY_NAMES=''" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D TPL_LAPACK_LIBRARIES=''" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D TPL_ENABLE_BinUtils=OFF" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D TPL_Pthread_LIBRARIES=pthread" - - # Cannot cross-compile fortran compatibility checks on the MIC: - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_Fortran:BOOL=OFF" - - # Tell cmake the answers to compile-and-execute tests - # to prevent cmake from executing a cross-compiled program. - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D HAVE_GCC_ABI_DEMANGLE_EXITCODE=0" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D HAVE_TEUCHOS_BLASFLOAT_EXITCODE=0" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D LAPACK_SLAPY2_WORKS_EXITCODE=0" - -fi - -#----------------------------------------------------------------------------- - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_BUILD_TYPE:STRING=${CMAKE_BUILD_TYPE}" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_VERBOSE_MAKEFILE:BOOL=${CMAKE_VERBOSE_MAKEFILE}" - -#----------------------------------------------------------------------------- - -echo "cmake ${CMAKE_CONFIGURE} ${CMAKE_PROJECT_DIR}" - -cmake ${CMAKE_CONFIGURE} ${CMAKE_PROJECT_DIR} - -#----------------------------------------------------------------------------- - diff --git a/lib/kokkos/config/configure_kokkos.sh b/lib/kokkos/config/configure_kokkos.sh deleted file mode 100644 index 592e7f5936..0000000000 --- a/lib/kokkos/config/configure_kokkos.sh +++ /dev/null @@ -1,293 +0,0 @@ -#!/bin/sh -# -# Copy this script, put it outside the Trilinos source directory, and -# build there. -# -#----------------------------------------------------------------------------- -# General build options. -# Use a variable so options can be propagated to CUDA compiler. - -CMAKE_BUILD_TYPE=RELEASE -# CMAKE_BUILD_TYPE=DEBUG - -# Source and installation directories: - -TRILINOS_SOURCE_DIR=${HOME}/Trilinos -TRILINOS_INSTALL_DIR=${HOME}/TrilinosInstall/`date +%F` - -#----------------------------------------------------------------------------- - -USE_CUDA_ARCH= -USE_THREAD= -USE_OPENMP= -USE_INTEL= -USE_XEON_PHI= -HWLOC_BASE_DIR= -MPI_BASE_DIR= -BLAS_LIB_DIR= -LAPACK_LIB_DIR= - -if [ 1 ] ; then - # Platform 'kokkos-dev' with Cuda, OpenMP, hwloc, mpi, gnu - USE_CUDA_ARCH="35" - USE_OPENMP=ON - HWLOC_BASE_DIR="/home/projects/hwloc/1.7.1/host/gnu/4.4.7" - MPI_BASE_DIR="/home/projects/mvapich/2.0.0b/gnu/4.4.7" - BLAS_LIB_DIR="/home/projects/blas/host/gnu/lib" - LAPACK_LIB_DIR="/home/projects/lapack/host/gnu/lib" - -elif [ ] ; then - # Platform 'kokkos-dev' with Cuda, Threads, hwloc, mpi, gnu - USE_CUDA_ARCH="35" - USE_THREAD=ON - HWLOC_BASE_DIR="/home/projects/hwloc/1.7.1/host/gnu/4.4.7" - MPI_BASE_DIR="/home/projects/mvapich/2.0.0b/gnu/4.4.7" - BLAS_LIB_DIR="/home/projects/blas/host/gnu/lib" - LAPACK_LIB_DIR="/home/projects/lapack/host/gnu/lib" - -elif [ ] ; then - # Platform 'kokkos-dev' with Xeon Phi and hwloc - USE_OPENMP=ON - USE_INTEL=ON - USE_XEON_PHI=ON - HWLOC_BASE_DIR="/home/projects/hwloc/1.7.1/mic/intel/13.SP1.1.106" - -elif [ ] ; then - # Platform 'kokkos-nvidia' with Cuda, OpenMP, hwloc, mpi, gnu - USE_CUDA_ARCH="20" - USE_OPENMP=ON - HWLOC_BASE_DIR="/home/sems/common/hwloc/current" - MPI_BASE_DIR="/home/sems/common/openmpi/current" - -elif [ ] ; then - # Platform 'kokkos-nvidia' with Cuda, Threads, hwloc, mpi, gnu - USE_CUDA_ARCH="20" - USE_THREAD=ON - HWLOC_BASE_DIR="/home/sems/common/hwloc/current" - MPI_BASE_DIR="/home/sems/common/openmpi/current" - -fi - -#----------------------------------------------------------------------------- -# Incrementally construct cmake configure command line options: - -CMAKE_CONFIGURE="" -CMAKE_CXX_FLAGS="" - -#----------------------------------------------------------------------------- -# Configure for Kokkos subpackages and tests: - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_ALL_PACKAGES:BOOL=OFF" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_EXAMPLES:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_TESTS:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_KokkosCore:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_KokkosContainers:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_TpetraKernels:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_KokkosExample:BOOL=ON" - -#----------------------------------------------------------------------------- - -if [ 1 ] ; then - - # Configure for Tpetra/Kokkos: - - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D BLAS_LIBRARY_DIRS:FILEPATH=${BLAS_LIB_DIR}" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D LAPACK_LIBRARY_DIRS:FILEPATH=${LAPACK_LIB_DIR}" - - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_Tpetra:BOOL=ON" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_Kokkos:BOOL=ON" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_TpetraClassic:BOOL=ON" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_TeuchosKokkosCompat:BOOL=ON" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_TeuchosKokkosComm:BOOL=ON" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Tpetra_ENABLE_Kokkos_Refactor:BOOL=ON" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D KokkosClassic_DefaultNode:STRING=Kokkos::Compat::KokkosOpenMPWrapperNode" - - CMAKE_CXX_FLAGS="${CMAKE_CXX_FLAGS}-DKOKKOS_FAST_COMPILE" - - if [ -n "${USE_CUDA_ARCH}" ] ; then - - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Kokkos_ENABLE_Cuda:BOOL=ON" - - fi - -fi - -if [ 1 ] ; then - - # Configure for Stokhos: - - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_Sacado:BOOL=ON" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_Stokhos:BOOL=ON" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Stokhos_ENABLE_Belos:BOOL=ON" - -fi - -if [ 1 ] ; then - - # Configure for TrilinosCouplings: - - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_TrilinosCouplings:BOOL=ON" - -fi - -#----------------------------------------------------------------------------- -#----------------------------------------------------------------------------- - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_BUILD_TYPE:STRING=${CMAKE_BUILD_TYPE}" - -# CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_VERBOSE_MAKEFILE:BOOL=ON" - -if [ "${CMAKE_BUILD_TYPE}" == "DEBUG" ] ; -then - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Kokkos_ENABLE_BOUNDS_CHECK:BOOL=ON" -fi - -#----------------------------------------------------------------------------- -# Location for installation: - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_INSTALL_PREFIX=${TRILINOS_INSTALL_DIR}" - -#----------------------------------------------------------------------------- -# MPI configuation only used for examples: -# -# Must have the MPI_BASE_DIR so that the -# include path can be passed to the Cuda compiler - -if [ -n "${MPI_BASE_DIR}" ] ; -then - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D TPL_ENABLE_MPI:BOOL=ON" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D MPI_BASE_DIR:PATH=${MPI_BASE_DIR}" -else - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D TPL_ENABLE_MPI:BOOL=OFF" -fi - -#----------------------------------------------------------------------------- -# Kokkos use pthread configuation: - -if [ "${USE_THREAD}" = "ON" ] ; -then - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D TPL_ENABLE_Pthread:BOOL=ON" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Kokkos_ENABLE_Pthread:BOOL=ON" -else - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Kokkos_ENABLE_Pthread:BOOL=OFF" -fi - -#----------------------------------------------------------------------------- -# Kokkos use OpenMP configuation: - -if [ "${USE_OPENMP}" = "ON" ] ; -then - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_OpenMP:BOOL=ON" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Kokkos_ENABLE_OpenMP:BOOL=ON" -else - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Kokkos_ENABLE_OpenMP:BOOL=OFF" -fi - -#----------------------------------------------------------------------------- -# Hardware locality configuration: - -if [ -n "${HWLOC_BASE_DIR}" ] ; -then - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D TPL_ENABLE_HWLOC:BOOL=ON" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D HWLOC_INCLUDE_DIRS:FILEPATH=${HWLOC_BASE_DIR}/include" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D HWLOC_LIBRARY_DIRS:FILEPATH=${HWLOC_BASE_DIR}/lib" -fi - -#----------------------------------------------------------------------------- -# Cuda cmake configuration: - -if [ -n "${USE_CUDA_ARCH}" ] ; -then - - # Options to CUDA_NVCC_FLAGS must be semi-colon delimited, - # this is different than the standard CMAKE_CXX_FLAGS syntax. - - CUDA_NVCC_FLAGS="-DKOKKOS_HAVE_CUDA_ARCH=${USE_CUDA_ARCH}0;-gencode;arch=compute_${USE_CUDA_ARCH},code=sm_${USE_CUDA_ARCH}" - - if [ "${USE_OPENMP}" = "ON" ] ; - then - CUDA_NVCC_FLAGS="${CUDA_NVCC_FLAGS};-Xcompiler;-Wall,-ansi,-fopenmp" - else - CUDA_NVCC_FLAGS="${CUDA_NVCC_FLAGS};-Xcompiler;-Wall,-ansi" - fi - - if [ "${CMAKE_BUILD_TYPE}" = "DEBUG" ] ; - then - CUDA_NVCC_FLAGS="${CUDA_NVCC_FLAGS};-g" - else - CUDA_NVCC_FLAGS="${CUDA_NVCC_FLAGS};-O3" - fi - - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D TPL_ENABLE_CUDA:BOOL=ON" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D TPL_ENABLE_CUSPARSE:BOOL=ON" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CUDA_VERBOSE_BUILD:BOOL=OFF" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CUDA_NVCC_FLAGS:STRING=${CUDA_NVCC_FLAGS}" - -fi - -#----------------------------------------------------------------------------- - -if [ "${USE_INTEL}" = "ON" -o "${USE_XEON_PHI}" = "ON" ] ; -then - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_C_COMPILER=icc" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_CXX_COMPILER=icpc" -fi - -# Cross-compile for Intel Xeon Phi: - -if [ "${USE_XEON_PHI}" = "ON" ] ; -then - - CMAKE_CXX_FLAGS="${CMAKE_CXX_FLAGS} -mmic" - - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_SYSTEM_NAME=Linux" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_C_FLAGS:STRING=-mmic" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_Fortran_COMPILER:FILEPATH=ifort" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D BLAS_LIBRARY_DIRS:FILEPATH=${MKLROOT}/lib/mic" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D BLAS_LIBRARY_NAMES='mkl_intel_lp64;mkl_sequential;mkl_core;pthread;m'" - - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_CHECKED_STL:BOOL=OFF" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_WARNINGS_AS_ERRORS_FLAGS:STRING=''" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D BUILD_SHARED_LIBS:BOOL=OFF" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D DART_TESTING_TIMEOUT:STRING=600" - - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D LAPACK_LIBRARY_NAMES=''" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D TPL_LAPACK_LIBRARIES=''" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D TPL_ENABLE_BinUtils=OFF" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D TPL_Pthread_LIBRARIES=pthread" - - # Cannot cross-compile fortran compatibility checks on the MIC: - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_Fortran:BOOL=OFF" - - # Tell cmake the answers to compile-and-execute tests - # to prevent cmake from executing a cross-compiled program. - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D HAVE_GCC_ABI_DEMANGLE_EXITCODE=0" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D HAVE_TEUCHOS_BLASFLOAT_EXITCODE=0" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D LAPACK_SLAPY2_WORKS_EXITCODE=0" - -fi - -#----------------------------------------------------------------------------- -#----------------------------------------------------------------------------- - -if [ -n "${CMAKE_CXX_FLAGS}" ] ; then - - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_CXX_FLAGS:STRING='${CMAKE_CXX_FLAGS}'" - -fi - -#----------------------------------------------------------------------------- -# -# Remove CMake output files to force reconfigure from scratch. -# - -rm -rf CMake* Trilinos* packages Dart* Testing cmake_install.cmake MakeFile* - -# - -echo "cmake ${CMAKE_CONFIGURE} ${TRILINOS_SOURCE_DIR}" - -cmake ${CMAKE_CONFIGURE} ${TRILINOS_SOURCE_DIR} - -#----------------------------------------------------------------------------- - diff --git a/lib/kokkos/config/configure_kokkos_bgq.sh b/lib/kokkos/config/configure_kokkos_bgq.sh deleted file mode 100755 index 73236937ea..0000000000 --- a/lib/kokkos/config/configure_kokkos_bgq.sh +++ /dev/null @@ -1,88 +0,0 @@ -#!/bin/sh -# -# Copy this script, put it outside the Trilinos source directory, and -# build there. -# -# Additional command-line arguments given to this script will be -# passed directly to CMake. -# - -# to build: -# build on bgq-b[1-12] -# module load sierra-devel -# run this configure file -# make - -# to run: -# ssh bgq-login -# cd /scratch/username/... -# export OMP_PROC_BIND and XLSMPOPTS environment variables -# run with srun - -# Note: hwloc does not work to get or set cpubindings on bgq. -# Use the openmp backend and the openmp environment variables. -# -# Only the mpi wrappers seem to be setup for cross-compile, -# so it is important that this configure enables MPI and uses mpigcc wrappers. - - - -# -# Force CMake to re-evaluate build options. -# -rm -rf CMake* Trilinos* packages Dart* Testing cmake_install.cmake MakeFile* - -#----------------------------------------------------------------------------- -# Incrementally construct cmake configure options: - -CMAKE_CONFIGURE="" - -#----------------------------------------------------------------------------- -# Location of Trilinos source tree: - -CMAKE_PROJECT_DIR="../Trilinos" - -# Location for installation: - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_INSTALL_PREFIX=../TrilinosInstall/`date +%F`" - -#----------------------------------------------------------------------------- -# General build options. -# Use a variable so options can be propagated to CUDA compiler. - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_C_COMPILER=mpigcc-4.7.2" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_CXX_COMPILER=mpig++-4.7.2" - -CMAKE_VERBOSE_MAKEFILE=OFF -CMAKE_BUILD_TYPE=RELEASE -# CMAKE_BUILD_TYPE=DEBUG - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D TPL_ENABLE_MPI:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_OpenMP:BOOL=ON" - -#----------------------------------------------------------------------------- -#----------------------------------------------------------------------------- -# Configure packages for kokkos-only: - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_ALL_PACKAGES:BOOL=OFF" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_EXAMPLES:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_TESTS:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_KokkosCore:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_KokkosContainers:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_TpetraKernels:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_KokkosExample:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Kokkos_ENABLE_Pthread:BOOL=OFF" - -#----------------------------------------------------------------------------- - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_BUILD_TYPE:STRING=${CMAKE_BUILD_TYPE}" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_VERBOSE_MAKEFILE:BOOL=${CMAKE_VERBOSE_MAKEFILE}" - -#----------------------------------------------------------------------------- - -echo "cmake ${CMAKE_CONFIGURE} ${CMAKE_PROJECT_DIR}" - -cmake ${CMAKE_CONFIGURE} ${CMAKE_PROJECT_DIR} - -#----------------------------------------------------------------------------- - diff --git a/lib/kokkos/config/configure_kokkos_dev.sh b/lib/kokkos/config/configure_kokkos_dev.sh deleted file mode 100755 index ac61dec602..0000000000 --- a/lib/kokkos/config/configure_kokkos_dev.sh +++ /dev/null @@ -1,216 +0,0 @@ -#!/bin/sh -# -# Copy this script, put it outside the Trilinos source directory, and -# build there. -# -# Additional command-line arguments given to this script will be -# passed directly to CMake. -# - -# -# Force CMake to re-evaluate build options. -# -rm -rf CMake* Trilinos* packages Dart* Testing cmake_install.cmake MakeFile* - -#----------------------------------------------------------------------------- -# Incrementally construct cmake configure options: - -CMAKE_CONFIGURE="" - -#----------------------------------------------------------------------------- -# Location of Trilinos source tree: - -CMAKE_PROJECT_DIR="${HOME}/Trilinos" - -# Location for installation: - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_INSTALL_PREFIX=${HOME}/TrilinosInstall/`date +%F`" - -#----------------------------------------------------------------------------- -# General build options. -# Use a variable so options can be propagated to CUDA compiler. - -CMAKE_VERBOSE_MAKEFILE=OFF -CMAKE_BUILD_TYPE=RELEASE -#CMAKE_BUILD_TYPE=DEBUG -#CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Kokkos_ENABLE_BOUNDS_CHECK:BOOL=ON" - -#----------------------------------------------------------------------------- -# Build for CUDA architecture: - -#CUDA_ARCH="" -#CUDA_ARCH="20" -#CUDA_ARCH="30" -CUDA_ARCH="35" - -# Build with OpenMP - -OPENMP=ON -PTHREADS=ON - -# Build host code with Intel compiler: - -INTEL=OFF - -# Build for MIC architecture: - -INTEL_XEON_PHI=OFF - -# Build with HWLOC at location: - -#HWLOC_BASE_DIR="" -#HWLOC_BASE_DIR="/home/projects/hwloc/1.7.1/host/gnu/4.4.7" -HWLOC_BASE_DIR="/home/projects/hwloc/1.7.1/host/gnu/4.7.3" - -# Location for MPI to use in examples: - -#MPI_BASE_DIR="" -#MPI_BASE_DIR="/home/projects/mvapich/2.0.0b/gnu/4.4.7" -MPI_BASE_DIR="/home/projects/mvapich/2.0.0b/gnu/4.7.3" -#MPI_BASE_DIR="/home/projects/openmpi/1.7.3/llvm/2013-12-02/" - -#----------------------------------------------------------------------------- -# MPI configuation only used for examples: -# -# Must have the MPI_BASE_DIR so that the -# include path can be passed to the Cuda compiler - -if [ -n "${MPI_BASE_DIR}" ] ; -then - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D TPL_ENABLE_MPI:BOOL=ON" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D MPI_BASE_DIR:PATH=${MPI_BASE_DIR}" -else - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D TPL_ENABLE_MPI:BOOL=OFF" -fi - -#----------------------------------------------------------------------------- -# Pthread configuation: - -if [ "${PTHREADS}" = "ON" ] ; -then - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D TPL_ENABLE_Pthread:BOOL=ON" -else - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D TPL_ENABLE_Pthread:BOOL=OFF" -fi - -#----------------------------------------------------------------------------- -# OpenMP configuation: - -if [ "${OPENMP}" = "ON" ] ; -then - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_OpenMP:BOOL=ON" -else - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_OpenMP:BOOL=OFF" -fi - -#----------------------------------------------------------------------------- -#----------------------------------------------------------------------------- -# Configure packages for kokkos-only: - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_ALL_PACKAGES:BOOL=OFF" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_EXAMPLES:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_TESTS:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_KokkosCore:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_KokkosContainers:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_TpetraKernels:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_KokkosExample:BOOL=ON" - 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- # Tell cmake the answers to compile-and-execute tests - # to prevent cmake from executing a cross-compiled program. - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D HAVE_GCC_ABI_DEMANGLE_EXITCODE=0" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D HAVE_TEUCHOS_BLASFLOAT_EXITCODE=0" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D LAPACK_SLAPY2_WORKS_EXITCODE=0" - -fi - -#----------------------------------------------------------------------------- - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_BUILD_TYPE:STRING=${CMAKE_BUILD_TYPE}" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_VERBOSE_MAKEFILE:BOOL=${CMAKE_VERBOSE_MAKEFILE}" - -#----------------------------------------------------------------------------- - -echo "cmake ${CMAKE_CONFIGURE} ${CMAKE_PROJECT_DIR}" - -cmake ${CMAKE_CONFIGURE} ${CMAKE_PROJECT_DIR} - -#----------------------------------------------------------------------------- - diff --git a/lib/kokkos/config/configure_kokkos_nvidia.sh b/lib/kokkos/config/configure_kokkos_nvidia.sh deleted file mode 100644 index f78b7dce78..0000000000 --- a/lib/kokkos/config/configure_kokkos_nvidia.sh +++ /dev/null @@ -1,204 +0,0 @@ -#!/bin/sh -# -# Copy this script, put it outside the Trilinos source directory, and -# build there. -# -# Additional command-line arguments given to this script will be -# passed directly to CMake. -# - -# -# Force CMake to re-evaluate build options. -# -rm -rf CMake* Trilinos* packages Dart* Testing cmake_install.cmake MakeFile* - -#----------------------------------------------------------------------------- -# Incrementally construct cmake configure options: - -CMAKE_CONFIGURE="" - -#----------------------------------------------------------------------------- -# Location of Trilinos source tree: - -CMAKE_PROJECT_DIR="${HOME}/Trilinos" - -# Location for installation: - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_INSTALL_PREFIX=/home/sems/common/kokkos/`date +%F`" - -#----------------------------------------------------------------------------- -# General build options. -# Use a variable so options can be propagated to CUDA compiler. - -CMAKE_VERBOSE_MAKEFILE=OFF -CMAKE_BUILD_TYPE=RELEASE -# CMAKE_BUILD_TYPE=DEBUG - -#----------------------------------------------------------------------------- -# Build for CUDA architecture: - -# CUDA_ARCH="" -CUDA_ARCH="20" -# CUDA_ARCH="30" -# CUDA_ARCH="35" - 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-if [ -n "${HWLOC_BASE_DIR}" ] ; -then - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D TPL_ENABLE_HWLOC:BOOL=ON" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D HWLOC_INCLUDE_DIRS:FILEPATH=${HWLOC_BASE_DIR}/include" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D HWLOC_LIBRARY_DIRS:FILEPATH=${HWLOC_BASE_DIR}/lib" -fi - -#----------------------------------------------------------------------------- -# Cuda cmake configuration: - -if [ -n "${CUDA_ARCH}" ] ; -then - - # Options to CUDA_NVCC_FLAGS must be semi-colon delimited, - # this is different than the standard CMAKE_CXX_FLAGS syntax. - - CUDA_NVCC_FLAGS="-gencode;arch=compute_${CUDA_ARCH},code=sm_${CUDA_ARCH}" - - if [ "${OPENMP}" = "ON" ] ; - then - CUDA_NVCC_FLAGS="${CUDA_NVCC_FLAGS};-Xcompiler;-Wall,-ansi,-fopenmp" - else - CUDA_NVCC_FLAGS="${CUDA_NVCC_FLAGS};-Xcompiler;-Wall,-ansi" - fi - - if [ "${CMAKE_BUILD_TYPE}" = "DEBUG" ] ; - then - CUDA_NVCC_FLAGS="${CUDA_NVCC_FLAGS};-g" - else - CUDA_NVCC_FLAGS="${CUDA_NVCC_FLAGS};-O3" - fi - - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D TPL_ENABLE_CUDA:BOOL=ON" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D TPL_ENABLE_CUSPARSE:BOOL=ON" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CUDA_VERBOSE_BUILD:BOOL=OFF" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CUDA_NVCC_FLAGS:STRING=${CUDA_NVCC_FLAGS}" - -fi - -#----------------------------------------------------------------------------- - -if [ "${INTEL}" = "ON" -o "${INTEL_XEON_PHI}" = "ON" ] ; -then - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_C_COMPILER=icc" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_CXX_COMPILER=icpc" -fi - -#----------------------------------------------------------------------------- - -# Cross-compile for Intel Xeon Phi: - -if [ "${INTEL_XEON_PHI}" = "ON" ] ; -then - - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_SYSTEM_NAME=Linux" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_CXX_FLAGS:STRING=-mmic" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_C_FLAGS:STRING=-mmic" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_Fortran_COMPILER:FILEPATH=ifort" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D BLAS_LIBRARY_DIRS:FILEPATH=${MKLROOT}/lib/mic" - 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CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D HAVE_TEUCHOS_BLASFLOAT_EXITCODE=0" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D LAPACK_SLAPY2_WORKS_EXITCODE=0" - -fi - -#----------------------------------------------------------------------------- - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_BUILD_TYPE:STRING=${CMAKE_BUILD_TYPE}" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_VERBOSE_MAKEFILE:BOOL=${CMAKE_VERBOSE_MAKEFILE}" - -#----------------------------------------------------------------------------- - -echo "cmake ${CMAKE_CONFIGURE} ${CMAKE_PROJECT_DIR}" - -cmake ${CMAKE_CONFIGURE} ${CMAKE_PROJECT_DIR} - -#----------------------------------------------------------------------------- - diff --git a/lib/kokkos/config/configure_shannon.sh b/lib/kokkos/config/configure_shannon.sh deleted file mode 100644 index 8bd175b031..0000000000 --- a/lib/kokkos/config/configure_shannon.sh +++ /dev/null @@ -1,190 +0,0 @@ -#!/bin/sh -# -# Copy this script, put it outside the Trilinos source directory, and -# build there. -# -# Additional command-line arguments given to this script will be -# passed directly to CMake. -# - 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CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CUDA_VERBOSE_BUILD:BOOL=OFF" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CUDA_NVCC_FLAGS:STRING=${CUDA_NVCC_FLAGS}" - -fi - -#----------------------------------------------------------------------------- - -if [ "${INTEL}" = "ON" -o "${INTEL_XEON_PHI}" = "ON" ] ; -then - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_C_COMPILER=icc" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_CXX_COMPILER=icpc" -fi - -#----------------------------------------------------------------------------- - -# Cross-compile for Intel Xeon Phi: - -if [ "${INTEL_XEON_PHI}" = "ON" ] ; -then - - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_SYSTEM_NAME=Linux" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_CXX_FLAGS:STRING=-mmic" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_C_FLAGS:STRING=-mmic" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_Fortran_COMPILER:FILEPATH=ifort" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D BLAS_LIBRARY_DIRS:FILEPATH=${MKLROOT}/lib/mic" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D BLAS_LIBRARY_NAMES='mkl_intel_lp64;mkl_sequential;mkl_core;pthread;m'" - 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As it is, given that we need to set -# CUDA_NVCC_FLAGS, we must make sure that they are the same flags as -# nvcc_wrapper passes to nvcc. -# -CUDA_NVCC_FLAGS="-gencode;arch=compute_35,code=sm_35;-I${MPI_PATH}/include" -CUDA_NVCC_FLAGS="${CUDA_NVCC_FLAGS};-Xcompiler;-Wall,-ansi,-fopenmp" -CUDA_NVCC_FLAGS="${CUDA_NVCC_FLAGS};-O3;-DKOKKOS_USE_CUDA_UVM" - -cmake \ - -D CMAKE_INSTALL_PREFIX:PATH="$PWD/../install/" \ - -D CMAKE_BUILD_TYPE:STRING=DEBUG \ - -D CMAKE_CXX_FLAGS:STRING="-g -Wall" \ - -D CMAKE_C_FLAGS:STRING="-g -Wall" \ - -D CMAKE_FORTRAN_FLAGS:STRING="" \ - -D CMAKE_SHARED_LIBRARY_LINK_CXX_FLAGS="" \ - -D Trilinos_ENABLE_Triutils=OFF \ - -D Trilinos_ENABLE_INSTALL_CMAKE_CONFIG_FILES:BOOL=OFF \ - -D Trilinos_ENABLE_DEBUG:BOOL=OFF \ - -D Trilinos_ENABLE_CHECKED_STL:BOOL=OFF \ - -D Trilinos_ENABLE_EXPLICIT_INSTANTIATION:BOOL=OFF \ - -D Trilinos_WARNINGS_AS_ERRORS_FLAGS:STRING="" \ - -D Trilinos_ENABLE_ALL_PACKAGES:BOOL=OFF \ - -D Trilinos_ENABLE_ALL_OPTIONAL_PACKAGES:BOOL=OFF \ - -D BUILD_SHARED_LIBS:BOOL=OFF \ - -D DART_TESTING_TIMEOUT:STRING=600 \ - -D CMAKE_VERBOSE_MAKEFILE:BOOL=OFF \ - \ - \ - -D CMAKE_CXX_COMPILER:FILEPATH="${MPI_PATH}/bin/mpicxx" \ - -D CMAKE_C_COMPILER:FILEPATH="${MPI_PATH}/bin/mpicc" \ - -D MPI_CXX_COMPILER:FILEPATH="${MPI_PATH}/bin/mpicxx" \ - -D MPI_C_COMPILER:FILEPATH="${MPI_PATH}/bin/mpicc" \ - -D CMAKE_Fortran_COMPILER:FILEPATH="${MPI_PATH}/bin/mpif77" \ - -D MPI_EXEC:FILEPATH="${MPI_PATH}/bin/mpirun" \ - -D MPI_EXEC_POST_NUMPROCS_FLAGS:STRING="-bind-to;socket;--map-by;socket;env;CUDA_MANAGED_FORCE_DEVICE_ALLOC=1;CUDA_LAUNCH_BLOCKING=1;OMP_NUM_THREADS=2" \ - \ - \ - -D Trilinos_ENABLE_CXX11:BOOL=OFF \ - -D TPL_ENABLE_MPI:BOOL=ON \ - -D Trilinos_ENABLE_OpenMP:BOOL=ON \ - -D Trilinos_ENABLE_ThreadPool:BOOL=ON \ - \ - \ - -D TPL_ENABLE_CUDA:BOOL=ON \ - -D CUDA_TOOLKIT_ROOT_DIR:FILEPATH="${CUDA_PATH}" \ - -D CUDA_PROPAGATE_HOST_FLAGS:BOOL=OFF \ - -D TPL_ENABLE_Thrust:BOOL=OFF \ - -D Thrust_INCLUDE_DIRS:FILEPATH="${CUDA_PATH}/include" \ - -D TPL_ENABLE_CUSPARSE:BOOL=OFF \ - -D TPL_ENABLE_Cusp:BOOL=OFF \ - -D Cusp_INCLUDE_DIRS="/home/crtrott/Software/cusp" \ - -D CUDA_VERBOSE_BUILD:BOOL=OFF \ - -D CUDA_NVCC_FLAGS:STRING=${CUDA_NVCC_FLAGS} \ - \ - \ - -D TPL_ENABLE_HWLOC=OFF \ - -D HWLOC_INCLUDE_DIRS="/usr/local/software/hwloc/current/include" \ - -D HWLOC_LIBRARY_DIRS="/usr/local/software/hwloc/current/lib" \ - -D TPL_ENABLE_BinUtils=OFF \ - -D TPL_ENABLE_BLAS:STRING=ON \ - -D TPL_ENABLE_LAPACK:STRING=ON \ - -D TPL_ENABLE_MKL:STRING=OFF \ - -D TPL_ENABLE_HWLOC:STRING=OFF \ - -D TPL_ENABLE_GTEST:STRING=ON \ - -D TPL_ENABLE_SuperLU=ON \ - -D TPL_ENABLE_BLAS=ON \ - -D TPL_ENABLE_LAPACK=ON \ - -D TPL_SuperLU_LIBRARIES="/home/crtrott/Software/SuperLU_4.3/lib/libsuperlu_4.3.a" \ - -D TPL_SuperLU_INCLUDE_DIRS="/home/crtrott/Software/SuperLU_4.3/SRC" \ - \ - \ - -D Trilinos_Enable_Kokkos:BOOL=ON \ - -D Trilinos_ENABLE_KokkosCore:BOOL=ON \ - -D Trilinos_ENABLE_TeuchosKokkosCompat:BOOL=ON \ - -D Trilinos_ENABLE_KokkosContainers:BOOL=ON \ - -D Trilinos_ENABLE_TpetraKernels:BOOL=ON \ - -D Trilinos_ENABLE_KokkosAlgorithms:BOOL=ON \ - -D Trilinos_ENABLE_TeuchosKokkosComm:BOOL=ON \ - -D Trilinos_ENABLE_KokkosExample:BOOL=ON \ - -D Kokkos_ENABLE_EXAMPLES:BOOL=ON \ - -D Kokkos_ENABLE_TESTS:BOOL=OFF \ - -D KokkosClassic_DefaultNode:STRING="Kokkos::Compat::KokkosCudaWrapperNode" \ - -D TpetraClassic_ENABLE_OpenMPNode=OFF \ - -D TpetraClassic_ENABLE_TPINode=OFF \ - -D TpetraClassic_ENABLE_MKL=OFF \ - -D Kokkos_ENABLE_Cuda_UVM=ON \ - \ - \ - -D Trilinos_ENABLE_Teuchos:BOOL=ON \ - -D Teuchos_ENABLE_COMPLEX:BOOL=OFF \ - \ - \ - -D Trilinos_ENABLE_Tpetra:BOOL=ON \ - -D Tpetra_ENABLE_KokkosCore=ON \ - -D Tpetra_ENABLE_Kokkos_DistObject=OFF \ - -D Tpetra_ENABLE_Kokkos_Refactor=ON \ - -D Tpetra_ENABLE_TESTS=ON \ - -D Tpetra_ENABLE_EXAMPLES=ON \ - -D Tpetra_ENABLE_MPI_CUDA_RDMA:BOOL=ON \ - \ - \ - -D Trilinos_ENABLE_Belos=OFF \ - -D Trilinos_ENABLE_Amesos=OFF \ - -D Trilinos_ENABLE_Amesos2=OFF \ - -D Trilinos_ENABLE_Ifpack=OFF \ - -D Trilinos_ENABLE_Ifpack2=OFF \ - -D Trilinos_ENABLE_Epetra=OFF \ - -D Trilinos_ENABLE_EpetraExt=OFF \ - -D Trilinos_ENABLE_Zoltan=OFF \ - -D Trilinos_ENABLE_Zoltan2=OFF \ - -D Trilinos_ENABLE_MueLu=OFF \ - -D Belos_ENABLE_TESTS=ON \ - -D Belos_ENABLE_EXAMPLES=ON \ - -D MueLu_ENABLE_TESTS=ON \ - -D MueLu_ENABLE_EXAMPLES=ON \ - -D Ifpack2_ENABLE_TESTS=ON \ - -D Ifpack2_ENABLE_EXAMPLES=ON \ - $EXTRA_ARGS \ -${HOME}/Trilinos - diff --git a/lib/kokkos/config/kokkos-trilinos-integration-procedure.txt b/lib/kokkos/config/kokkos-trilinos-integration-procedure.txt deleted file mode 100644 index 0f24487814..0000000000 --- a/lib/kokkos/config/kokkos-trilinos-integration-procedure.txt +++ /dev/null @@ -1,148 +0,0 @@ -// -------------------------------------------------------------------------------- // - -The following steps are for workstations/servers with the SEMS environment installed. - -// -------------------------------------------------------------------------------- // -Summary: - -- Step 1: Rigorous testing of Kokkos' develop branch for each backend (Serial, OpenMP, Threads, Cuda) with all supported compilers. - -- Step 2: Snapshot Kokkos' develop branch into current Trilinos develop branch. - -- Step 3: Build and test Trilinos with combinations of compilers, types, backends. - -- Step 4: Promote Kokkos develop branch to master if the snapshot does not cause any new tests to fail; else track/fix causes of new failures. - -- Step 5: Snapshot Kokkos tagged master branch into Trilinos and push Trilinos. -// -------------------------------------------------------------------------------- // - - -// -------------------------------------------------------------------------------- // - -Step 1: - 1.1. Update kokkos develop branch (NOT a fork) - - (From kokkos directory): - git fetch --all - git checkout develop - git reset --hard origin/develop - - 1.2. Create a testing directory - here the directory is created within the kokkos directory - - mkdir testing - cd testing - - 1.3. Run the test_all_sandia script; various compiler and build-list options can be specified - - ../config/test_all_sandia - - 1.4 Clean repository of untracked files - - cd ../ - git clean -df - -// -------------------------------------------------------------------------------- // - -Step 2: - 2.1 Update Trilinos develop branch - - (From Trilinos directory): - git checkout develop - git fetch --all - git reset --hard origin/develop - git clean -df - - 2.2 Snapshot Kokkos into Trilinos - this requires python/2.7.9 and that both Trilinos and Kokkos be clean - no untracked or modified files - - module load python/2.7.9 - python KOKKOS_PATH/config/snapshot.py KOKKOS_PATH TRILINOS_PATH/packages - -// -------------------------------------------------------------------------------- // - -Step 3: - 3.1. Build and test Trilinos with 4 different configurations; Run scripts for white and shepard are provided in kokkos/config/trilinos-integration - - Usually its a good idea to run those script via nohup. - You can run all four at the same time, use separate directories for each. - - 3.2. Compare the failed test output between the pristine and the updated runs; investigate and fix problems if new tests fail after the Kokkos snapshot - -// -------------------------------------------------------------------------------- // - -Step 4: Once all Trilinos tests pass promote Kokkos develop branch to master on Github - 4.1. Generate Changelog (You need a github API token) - - Close all Open issues with "InDevelop" tag on github - - (Not from kokkos directory) - gitthub_changelog_generator kokkos/kokkos --token TOKEN --no-pull-requests --include-labels 'InDevelop' --enhancement-labels 'enhancement,Feature Request' --future-release 'NEWTAG' --between-tags 'NEWTAG,OLDTAG' - - (Copy the new section from the generated CHANGELOG.md to the kokkos/CHANGELOG.md) - (Make desired changes to CHANGELOG.md to enhance clarity) - (Commit and push the CHANGELOG to develop) - - 4.2 Merge develop into Master - - - DO NOT fast-forward the merge!!!! - - (From kokkos directory): - git checkout master - git fetch --all - # Ensure we are on the current origin/master - git reset --hard origin/master - git merge --no-ff origin/develop - - 4.3. Update the tag in kokkos/config/master_history.txt - Tag description: MajorNumber.MinorNumber.WeeksSinceMinorNumberUpdate - Tag format: #.#.## - - # Prepend master_history.txt with - - # tag: #.#.## - # date: mm/dd/yyyy - # master: sha1 - # develop: sha1 - # ----------------------- - - git commit --amend -a - - git tag -a #.#.## - tag: #.#.## - date: mm/dd/yyyy - master: sha1 - develop: sha1 - - 4.4. Do NOT push yet - -// -------------------------------------------------------------------------------- // - -Step 5: - 5.1. Make sure Trilinos is up-to-date - chances are other changes have been committed since the integration testing process began. If a substantial change has occurred that may be affected by the snapshot the testing procedure may need to be repeated - - (From Trilinos directory): - git checkout develop - git fetch --all - git reset --hard origin/develop - git clean -df - - 5.2. Snapshot Kokkos master branch into Trilinos - - (From kokkos directory): - git fetch --all - git checkout tags/#.#.## - git clean -df - - python KOKKOS_PATH/config/snapshot.py KOKKOS_PATH TRILINOS_PATH/packages - - 5.3. Run checkin-test to push to trilinos using the CI build modules (gcc/4.9.3) - - The modules are listed in kokkos/config/trilinos-integration/checkin-test - Run checkin-test, forward dependencies and optional dependencies must be enabled - If push failed because someone else clearly broke something, push manually. - If push failed for unclear reasons, investigate, fix, and potentially start over from step 2 after reseting your local kokkos/master branch - -Step 6: Push Kokkos to master - - git push --follow-tags origin master - -// -------------------------------------------------------------------------------- // diff --git a/lib/kokkos/config/kokkos_dev/config-core-all.sh b/lib/kokkos/config/kokkos_dev/config-core-all.sh deleted file mode 100755 index 1867de7204..0000000000 --- a/lib/kokkos/config/kokkos_dev/config-core-all.sh +++ /dev/null @@ -1,110 +0,0 @@ -#!/bin/sh -# -# Copy this script, put it outside the Trilinos source directory, and -# build there. -# -#----------------------------------------------------------------------------- -# Building on 'kokkos-dev.sandia.gov' with enabled capabilities: -# -# Cuda, OpenMP, Threads, Qthreads, hwloc -# -# module loaded on 'kokkos-dev.sandia.gov' for this build -# -# module load cmake/2.8.11.2 gcc/4.8.3 cuda/6.5.14 nvcc-wrapper/gnu -# -# The 'nvcc-wrapper' module should load a script that matches -# kokkos/bin/nvcc_wrapper -# -#----------------------------------------------------------------------------- -# Source and installation directories: - -TRILINOS_SOURCE_DIR=${HOME}/Trilinos -TRILINOS_INSTALL_DIR=${HOME}/TrilinosInstall/`date +%F` - -CMAKE_CONFIGURE="" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_INSTALL_PREFIX=${TRILINOS_INSTALL_DIR}" - -#----------------------------------------------------------------------------- -# Debug/optimized - -# CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_BUILD_TYPE:STRING=DEBUG" -# CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Kokkos_ENABLE_BOUNDS_CHECK:BOOL=ON" - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_BUILD_TYPE:STRING=RELEASE" - -#----------------------------------------------------------------------------- - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_CXX_FLAGS:STRING=-Wall" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_C_COMPILER=gcc" - -#----------------------------------------------------------------------------- -# Cuda using GNU, use the nvcc_wrapper to build CUDA source - -# CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_CXX_COMPILER=g++" - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_CXX_COMPILER=nvcc_wrapper" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D TPL_ENABLE_CUDA:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D TPL_ENABLE_CUSPARSE:BOOL=ON" - -#----------------------------------------------------------------------------- -# Configure for Kokkos subpackages and tests: - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_Fortran:BOOL=OFF" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_ALL_PACKAGES:BOOL=OFF" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_EXAMPLES:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_TESTS:BOOL=ON" - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_KokkosCore:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_KokkosContainers:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_KokkosAlgorithms:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_TpetraKernels:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_KokkosExample:BOOL=ON" - -#----------------------------------------------------------------------------- -# Hardware locality configuration: - -HWLOC_BASE_DIR="/home/projects/hwloc/1.7.1/host/gnu/4.7.3" - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D TPL_ENABLE_HWLOC:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D HWLOC_INCLUDE_DIRS:FILEPATH=${HWLOC_BASE_DIR}/include" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D HWLOC_LIBRARY_DIRS:FILEPATH=${HWLOC_BASE_DIR}/lib" - -#----------------------------------------------------------------------------- -# Pthread - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D TPL_ENABLE_Pthread:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Kokkos_ENABLE_Pthread:BOOL=ON" - -#----------------------------------------------------------------------------- -# OpenMP - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_OpenMP:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Kokkos_ENABLE_OpenMP:BOOL=ON" - -#----------------------------------------------------------------------------- -# Qthreads - -QTHREADS_BASE_DIR="/home/projects/qthreads/2014-07-08/host/gnu/4.7.3" - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D TPL_ENABLE_QTHREADS:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D QTHREADS_INCLUDE_DIRS:FILEPATH=${QTHREADS_BASE_DIR}/include" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D QTHREADS_LIBRARY_DIRS:FILEPATH=${QTHREADS_BASE_DIR}/lib" - -#----------------------------------------------------------------------------- -# C++11 - -# CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_CXX11:BOOL=ON" -# CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Kokkos_ENABLE_CXX11:BOOL=ON" - -#----------------------------------------------------------------------------- -# -# Remove CMake output files to force reconfigure from scratch. -# - -rm -rf CMake* Trilinos* packages Dart* Testing cmake_install.cmake MakeFile* - -# - -echo cmake ${CMAKE_CONFIGURE} ${TRILINOS_SOURCE_DIR} - -cmake ${CMAKE_CONFIGURE} ${TRILINOS_SOURCE_DIR} diff --git a/lib/kokkos/config/kokkos_dev/config-core-cuda-omp-hwloc.sh b/lib/kokkos/config/kokkos_dev/config-core-cuda-omp-hwloc.sh deleted file mode 100755 index 5a6cc1493e..0000000000 --- a/lib/kokkos/config/kokkos_dev/config-core-cuda-omp-hwloc.sh +++ /dev/null @@ -1,104 +0,0 @@ -#!/bin/sh -# -# Copy this script, put it outside the Trilinos source directory, and -# build there. -# -#----------------------------------------------------------------------------- -# Building on 'kokkos-dev.sandia.gov' with enabled capabilities: -# -# Cuda, OpenMP, hwloc -# -# module loaded on 'kokkos-dev.sandia.gov' for this build -# -# module load cmake/2.8.11.2 gcc/4.8.3 cuda/6.5.14 nvcc-wrapper/gnu -# -# The 'nvcc-wrapper' module should load a script that matches -# kokkos/bin/nvcc_wrapper -# -#----------------------------------------------------------------------------- -# Source and installation directories: - -TRILINOS_SOURCE_DIR=${HOME}/Trilinos -TRILINOS_INSTALL_DIR=${HOME}/TrilinosInstall/`date +%F` - -CMAKE_CONFIGURE="" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_INSTALL_PREFIX=${TRILINOS_INSTALL_DIR}" - -#----------------------------------------------------------------------------- -# Debug/optimized - -# CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_BUILD_TYPE:STRING=DEBUG" -# CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Kokkos_ENABLE_BOUNDS_CHECK:BOOL=ON" - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_BUILD_TYPE:STRING=RELEASE" - -#----------------------------------------------------------------------------- - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_CXX_FLAGS:STRING=-Wall" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_C_COMPILER=gcc" - -#----------------------------------------------------------------------------- -# Cuda using GNU, use the nvcc_wrapper to build CUDA source - -# CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_CXX_COMPILER=g++" - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_CXX_COMPILER=nvcc_wrapper" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D TPL_ENABLE_CUDA:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D TPL_ENABLE_CUSPARSE:BOOL=ON" - -#----------------------------------------------------------------------------- -# Configure for Kokkos subpackages and tests: - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_Fortran:BOOL=OFF" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_ALL_PACKAGES:BOOL=OFF" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_EXAMPLES:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_TESTS:BOOL=ON" - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_KokkosCore:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_KokkosContainers:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_KokkosAlgorithms:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_TpetraKernels:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_KokkosExample:BOOL=ON" - -#----------------------------------------------------------------------------- -# Hardware locality configuration: - -HWLOC_BASE_DIR="/home/projects/hwloc/1.7.1/host/gnu/4.7.3" - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D TPL_ENABLE_HWLOC:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D HWLOC_INCLUDE_DIRS:FILEPATH=${HWLOC_BASE_DIR}/include" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D HWLOC_LIBRARY_DIRS:FILEPATH=${HWLOC_BASE_DIR}/lib" - -#----------------------------------------------------------------------------- -# Pthread explicitly OFF so tribits doesn't automatically turn it on - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D TPL_ENABLE_Pthread:BOOL=OFF" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Kokkos_ENABLE_Pthread:BOOL=OFF" - -#----------------------------------------------------------------------------- -# OpenMP - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_OpenMP:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Kokkos_ENABLE_OpenMP:BOOL=ON" - -#----------------------------------------------------------------------------- -# C++11 - -# CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_CXX11:BOOL=ON" -# CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Kokkos_ENABLE_CXX11:BOOL=ON" - -#----------------------------------------------------------------------------- -# -# Remove CMake output files to force reconfigure from scratch. -# - -rm -rf CMake* Trilinos* packages Dart* Testing cmake_install.cmake MakeFile* - -# - -echo cmake ${CMAKE_CONFIGURE} ${TRILINOS_SOURCE_DIR} - -cmake ${CMAKE_CONFIGURE} ${TRILINOS_SOURCE_DIR} - -#----------------------------------------------------------------------------- - diff --git a/lib/kokkos/config/kokkos_dev/config-core-cuda.sh b/lib/kokkos/config/kokkos_dev/config-core-cuda.sh deleted file mode 100755 index 606755da81..0000000000 --- a/lib/kokkos/config/kokkos_dev/config-core-cuda.sh +++ /dev/null @@ -1,88 +0,0 @@ -#!/bin/sh -# -# Copy this script, put it outside the Trilinos source directory, and -# build there. -# -#----------------------------------------------------------------------------- -# Building on 'kokkos-dev.sandia.gov' with enabled capabilities: -# -# Cuda -# -# module loaded on 'kokkos-dev.sandia.gov' for this build -# -# module load cmake/2.8.11.2 gcc/4.8.3 cuda/6.5.14 nvcc-wrapper/gnu -# -# The 'nvcc-wrapper' module should load a script that matches -# kokkos/bin/nvcc_wrapper -# -#----------------------------------------------------------------------------- -# Source and installation directories: - -TRILINOS_SOURCE_DIR=${HOME}/Trilinos -TRILINOS_INSTALL_DIR=${HOME}/TrilinosInstall/`date +%F` - -CMAKE_CONFIGURE="" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_INSTALL_PREFIX=${TRILINOS_INSTALL_DIR}" - -#----------------------------------------------------------------------------- -# Debug/optimized - -# CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_BUILD_TYPE:STRING=DEBUG" -# CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Kokkos_ENABLE_BOUNDS_CHECK:BOOL=ON" - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_BUILD_TYPE:STRING=RELEASE" - -#----------------------------------------------------------------------------- - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_CXX_FLAGS:STRING=-Wall" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_C_COMPILER=gcc" - -#----------------------------------------------------------------------------- -# Cuda using GNU, use the nvcc_wrapper to build CUDA source - -# CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_CXX_COMPILER=g++" - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_CXX_COMPILER=nvcc_wrapper" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D TPL_ENABLE_CUDA:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D TPL_ENABLE_CUSPARSE:BOOL=ON" - -# Pthread explicitly OFF, otherwise tribits will automatically turn it on - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D TPL_ENABLE_Pthread:BOOL=OFF" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Kokkos_ENABLE_Pthread:BOOL=OFF" - -#----------------------------------------------------------------------------- -# Configure for Kokkos subpackages and tests: - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_Fortran:BOOL=OFF" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_ALL_PACKAGES:BOOL=OFF" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_EXAMPLES:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_TESTS:BOOL=ON" - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_KokkosCore:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_KokkosContainers:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_KokkosAlgorithms:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_TpetraKernels:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_KokkosExample:BOOL=ON" - -#----------------------------------------------------------------------------- -# C++11 - -# CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_CXX11:BOOL=ON" -# CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Kokkos_ENABLE_CXX11:BOOL=ON" - -#----------------------------------------------------------------------------- -# -# Remove CMake output files to force reconfigure from scratch. -# - -rm -rf CMake* Trilinos* packages Dart* Testing cmake_install.cmake MakeFile* - -# - -echo cmake ${CMAKE_CONFIGURE} ${TRILINOS_SOURCE_DIR} - -cmake ${CMAKE_CONFIGURE} ${TRILINOS_SOURCE_DIR} - -#----------------------------------------------------------------------------- - diff --git a/lib/kokkos/config/kokkos_dev/config-core-cxx11-omp.sh b/lib/kokkos/config/kokkos_dev/config-core-cxx11-omp.sh deleted file mode 100755 index b83a535416..0000000000 --- a/lib/kokkos/config/kokkos_dev/config-core-cxx11-omp.sh +++ /dev/null @@ -1,84 +0,0 @@ -#!/bin/sh -# -# Copy this script, put it outside the Trilinos source directory, and -# build there. -# -#----------------------------------------------------------------------------- -# Building on 'kokkos-dev.sandia.gov' with enabled capabilities: -# -# C++11, OpenMP -# -# module loaded on 'kokkos-dev.sandia.gov' for this build -# -# module load cmake/2.8.11.2 gcc/4.8.3 -# -#----------------------------------------------------------------------------- -# Source and installation directories: - -TRILINOS_SOURCE_DIR=${HOME}/Trilinos -TRILINOS_INSTALL_DIR=${HOME}/TrilinosInstall/`date +%F` - -CMAKE_CONFIGURE="" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_INSTALL_PREFIX=${TRILINOS_INSTALL_DIR}" - -#----------------------------------------------------------------------------- -# Debug/optimized - -# CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_BUILD_TYPE:STRING=DEBUG" -# CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Kokkos_ENABLE_BOUNDS_CHECK:BOOL=ON" - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_BUILD_TYPE:STRING=RELEASE" - -#----------------------------------------------------------------------------- - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_CXX_FLAGS:STRING=-Wall" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_C_COMPILER=gcc" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_CXX_COMPILER=g++" - -#----------------------------------------------------------------------------- -# Configure for Kokkos subpackages and tests: - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_Fortran:BOOL=OFF" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_ALL_PACKAGES:BOOL=OFF" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_EXAMPLES:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_TESTS:BOOL=ON" - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_KokkosCore:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_KokkosContainers:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_KokkosAlgorithms:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_TpetraKernels:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_KokkosExample:BOOL=ON" - -#----------------------------------------------------------------------------- -# Pthread explicitly OFF so tribits doesn't automatically activate - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D TPL_ENABLE_Pthread:BOOL=OFF" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Kokkos_ENABLE_Pthread:BOOL=OFF" - -#----------------------------------------------------------------------------- -# OpenMP - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_OpenMP:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Kokkos_ENABLE_OpenMP:BOOL=ON" - -#----------------------------------------------------------------------------- -# C++11 - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_CXX11:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Kokkos_ENABLE_CXX11:BOOL=ON" - -#----------------------------------------------------------------------------- -# -# Remove CMake output files to force reconfigure from scratch. -# - -rm -rf CMake* Trilinos* packages Dart* Testing cmake_install.cmake MakeFile* - -# - -echo cmake ${CMAKE_CONFIGURE} ${TRILINOS_SOURCE_DIR} - -cmake ${CMAKE_CONFIGURE} ${TRILINOS_SOURCE_DIR} - -#----------------------------------------------------------------------------- - diff --git a/lib/kokkos/config/kokkos_dev/config-core-dbg-none.sh b/lib/kokkos/config/kokkos_dev/config-core-dbg-none.sh deleted file mode 100755 index d2e06a4ebd..0000000000 --- a/lib/kokkos/config/kokkos_dev/config-core-dbg-none.sh +++ /dev/null @@ -1,78 +0,0 @@ -#!/bin/sh -# -# Copy this script, put it outside the Trilinos source directory, and -# build there. -# -#----------------------------------------------------------------------------- -# Building on 'kokkos-dev.sandia.gov' with enabled capabilities: -# -# -# -# module loaded on 'kokkos-dev.sandia.gov' for this build -# -# module load cmake/2.8.11.2 gcc/4.8.3 -# -#----------------------------------------------------------------------------- -# Source and installation directories: - -TRILINOS_SOURCE_DIR=${HOME}/Trilinos -TRILINOS_INSTALL_DIR=${HOME}/TrilinosInstall/`date +%F` - -CMAKE_CONFIGURE="" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_INSTALL_PREFIX=${TRILINOS_INSTALL_DIR}" - -#----------------------------------------------------------------------------- -# Debug/optimized - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_BUILD_TYPE:STRING=DEBUG" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Kokkos_ENABLE_BOUNDS_CHECK:BOOL=ON" - -# CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_BUILD_TYPE:STRING=RELEASE" - -#----------------------------------------------------------------------------- - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_CXX_FLAGS:STRING=-Wall" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_C_COMPILER=gcc" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_CXX_COMPILER=g++" - -#----------------------------------------------------------------------------- -# Configure for Kokkos subpackages and tests: - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_Fortran:BOOL=OFF" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_ALL_PACKAGES:BOOL=OFF" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_EXAMPLES:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_TESTS:BOOL=ON" - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_KokkosCore:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_KokkosContainers:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_KokkosAlgorithms:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_TpetraKernels:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_KokkosExample:BOOL=ON" - -#----------------------------------------------------------------------------- -# Kokkos Pthread explicitly OFF, TPL Pthread ON for gtest - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D TPL_ENABLE_Pthread:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Kokkos_ENABLE_Pthread:BOOL=OFF" - -#----------------------------------------------------------------------------- -# C++11 - -# CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_CXX11:BOOL=ON" -# CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Kokkos_ENABLE_CXX11:BOOL=ON" - -#----------------------------------------------------------------------------- -# -# Remove CMake output files to force reconfigure from scratch. -# - -rm -rf CMake* Trilinos* packages Dart* Testing cmake_install.cmake MakeFile* - -# - -echo cmake ${CMAKE_CONFIGURE} ${TRILINOS_SOURCE_DIR} - -cmake ${CMAKE_CONFIGURE} ${TRILINOS_SOURCE_DIR} - -#----------------------------------------------------------------------------- - diff --git a/lib/kokkos/config/kokkos_dev/config-core-intel-cuda-omp.sh b/lib/kokkos/config/kokkos_dev/config-core-intel-cuda-omp.sh deleted file mode 100755 index e2ab1f1c00..0000000000 --- a/lib/kokkos/config/kokkos_dev/config-core-intel-cuda-omp.sh +++ /dev/null @@ -1,89 +0,0 @@ -#!/bin/sh -# -# Copy this script, put it outside the Trilinos source directory, and -# build there. -# -#----------------------------------------------------------------------------- -# Building on 'kokkos-dev.sandia.gov' with enabled capabilities: -# -# Intel, OpenMP, Cuda -# -# module loaded on 'kokkos-dev.sandia.gov' for this build -# -# module load cmake/2.8.11.2 cuda/7.0.4 intel/2015.0.090 nvcc-wrapper/intel -# -#----------------------------------------------------------------------------- -# Source and installation directories: - -TRILINOS_SOURCE_DIR=${HOME}/Trilinos -TRILINOS_INSTALL_DIR=${HOME}/TrilinosInstall/`date +%F` - -CMAKE_CONFIGURE="" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_INSTALL_PREFIX=${TRILINOS_INSTALL_DIR}" - -#----------------------------------------------------------------------------- -# Debug/optimized - -# CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_BUILD_TYPE:STRING=DEBUG" -# CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Kokkos_ENABLE_BOUNDS_CHECK:BOOL=ON" - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_BUILD_TYPE:STRING=RELEASE" - -#----------------------------------------------------------------------------- - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_CXX_FLAGS:STRING=-Wall" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_C_COMPILER=icc" - -# CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_CXX_COMPILER=icpc" - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_CXX_COMPILER=nvcc_wrapper" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D TPL_ENABLE_CUDA:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D TPL_ENABLE_CUSPARSE:BOOL=ON" - -#----------------------------------------------------------------------------- -# Configure for Kokkos subpackages and tests: - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_Fortran:BOOL=OFF" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_ALL_PACKAGES:BOOL=OFF" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_EXAMPLES:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_TESTS:BOOL=ON" - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_KokkosCore:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_KokkosContainers:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_KokkosAlgorithms:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_TpetraKernels:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_KokkosExample:BOOL=ON" - -#----------------------------------------------------------------------------- -# Pthread explicitly OFF - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D TPL_ENABLE_Pthread:BOOL=OFF" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Kokkos_ENABLE_Pthread:BOOL=OFF" - -#----------------------------------------------------------------------------- -# OpenMP - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_OpenMP:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Kokkos_ENABLE_OpenMP:BOOL=ON" - -#----------------------------------------------------------------------------- -# C++11 - -# CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_CXX11:BOOL=ON" -# CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Kokkos_ENABLE_CXX11:BOOL=ON" - -#----------------------------------------------------------------------------- -# -# Remove CMake output files to force reconfigure from scratch. -# - -rm -rf CMake* Trilinos* packages Dart* Testing cmake_install.cmake MakeFile* - -# - -echo cmake ${CMAKE_CONFIGURE} ${TRILINOS_SOURCE_DIR} - -cmake ${CMAKE_CONFIGURE} ${TRILINOS_SOURCE_DIR} - -#----------------------------------------------------------------------------- - diff --git a/lib/kokkos/config/kokkos_dev/config-core-intel-omp.sh b/lib/kokkos/config/kokkos_dev/config-core-intel-omp.sh deleted file mode 100755 index fd56d41161..0000000000 --- a/lib/kokkos/config/kokkos_dev/config-core-intel-omp.sh +++ /dev/null @@ -1,84 +0,0 @@ -#!/bin/sh -# -# Copy this script, put it outside the Trilinos source directory, and -# build there. -# -#----------------------------------------------------------------------------- -# Building on 'kokkos-dev.sandia.gov' with enabled capabilities: -# -# Intel, OpenMP -# -# module loaded on 'kokkos-dev.sandia.gov' for this build -# -# module load cmake/2.8.11.2 intel/13.SP1.1.106 -# -#----------------------------------------------------------------------------- -# Source and installation directories: - -TRILINOS_SOURCE_DIR=${HOME}/Trilinos -TRILINOS_INSTALL_DIR=${HOME}/TrilinosInstall/`date +%F` - -CMAKE_CONFIGURE="" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_INSTALL_PREFIX=${TRILINOS_INSTALL_DIR}" - -#----------------------------------------------------------------------------- -# Debug/optimized - -# CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_BUILD_TYPE:STRING=DEBUG" -# CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Kokkos_ENABLE_BOUNDS_CHECK:BOOL=ON" - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_BUILD_TYPE:STRING=RELEASE" - -#----------------------------------------------------------------------------- - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_CXX_FLAGS:STRING=-Wall" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_C_COMPILER=icc" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_CXX_COMPILER=icpc" - -#----------------------------------------------------------------------------- -# Configure for Kokkos subpackages and tests: - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_Fortran:BOOL=OFF" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_ALL_PACKAGES:BOOL=OFF" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_EXAMPLES:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_TESTS:BOOL=ON" - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_KokkosCore:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_KokkosContainers:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_KokkosAlgorithms:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_TpetraKernels:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_KokkosExample:BOOL=ON" - -#----------------------------------------------------------------------------- -# Pthread explicitly OFF - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D TPL_ENABLE_Pthread:BOOL=OFF" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Kokkos_ENABLE_Pthread:BOOL=OFF" - -#----------------------------------------------------------------------------- -# OpenMP - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_OpenMP:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Kokkos_ENABLE_OpenMP:BOOL=ON" - -#----------------------------------------------------------------------------- -# C++11 - -# CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_CXX11:BOOL=ON" -# CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Kokkos_ENABLE_CXX11:BOOL=ON" - -#----------------------------------------------------------------------------- -# -# Remove CMake output files to force reconfigure from scratch. -# - -rm -rf CMake* Trilinos* packages Dart* Testing cmake_install.cmake MakeFile* - -# - -echo cmake ${CMAKE_CONFIGURE} ${TRILINOS_SOURCE_DIR} - -cmake ${CMAKE_CONFIGURE} ${TRILINOS_SOURCE_DIR} - -#----------------------------------------------------------------------------- - diff --git a/lib/kokkos/config/kokkos_dev/config-core-omp.sh b/lib/kokkos/config/kokkos_dev/config-core-omp.sh deleted file mode 100755 index f91ecd5254..0000000000 --- a/lib/kokkos/config/kokkos_dev/config-core-omp.sh +++ /dev/null @@ -1,77 +0,0 @@ -#!/bin/sh -# -# Copy this script, put it outside the Trilinos source directory, and -# build there. -# -#----------------------------------------------------------------------------- -# Building on 'kokkos-dev.sandia.gov' with enabled capabilities: -# -# OpenMP -# -# module loaded on 'kokkos-dev.sandia.gov' for this build -# -# module load cmake/2.8.11.2 gcc/4.8.3 -# -#----------------------------------------------------------------------------- -# Source and installation directories: - -TRILINOS_SOURCE_DIR=${HOME}/Trilinos -TRILINOS_INSTALL_DIR=${HOME}/TrilinosInstall/`date +%F` - -CMAKE_CONFIGURE="" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_INSTALL_PREFIX=${TRILINOS_INSTALL_DIR}" - -#----------------------------------------------------------------------------- -# Debug/optimized - -# CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_BUILD_TYPE:STRING=DEBUG" -# CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Kokkos_ENABLE_BOUNDS_CHECK:BOOL=ON" - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_BUILD_TYPE:STRING=RELEASE" - -#----------------------------------------------------------------------------- - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_CXX_FLAGS:STRING=-Wall" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_C_COMPILER=gcc" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_CXX_COMPILER=g++" - -#----------------------------------------------------------------------------- -# Configure for Kokkos subpackages and tests: - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_Fortran:BOOL=OFF" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_ALL_PACKAGES:BOOL=OFF" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_EXAMPLES:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_TESTS:BOOL=ON" - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_KokkosCore:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_KokkosContainers:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_KokkosAlgorithms:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_TpetraKernels:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_KokkosExample:BOOL=ON" - -#----------------------------------------------------------------------------- -# OpenMP - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_OpenMP:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Kokkos_ENABLE_OpenMP:BOOL=ON" - -# Pthread explicitly OFF, otherwise tribits will automatically turn it on - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D TPL_ENABLE_Pthread:BOOL=OFF" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Kokkos_ENABLE_Pthread:BOOL=OFF" - -#----------------------------------------------------------------------------- -# -# Remove CMake output files to force reconfigure from scratch. -# - -rm -rf CMake* Trilinos* packages Dart* Testing cmake_install.cmake MakeFile* - -# - -echo cmake ${CMAKE_CONFIGURE} ${TRILINOS_SOURCE_DIR} - -cmake ${CMAKE_CONFIGURE} ${TRILINOS_SOURCE_DIR} - -#----------------------------------------------------------------------------- - diff --git a/lib/kokkos/config/kokkos_dev/config-core-threads-hwloc.sh b/lib/kokkos/config/kokkos_dev/config-core-threads-hwloc.sh deleted file mode 100755 index 19ab969023..0000000000 --- a/lib/kokkos/config/kokkos_dev/config-core-threads-hwloc.sh +++ /dev/null @@ -1,87 +0,0 @@ -#!/bin/sh -# -# Copy this script, put it outside the Trilinos source directory, and -# build there. -# -#----------------------------------------------------------------------------- -# Building on 'kokkos-dev.sandia.gov' with enabled capabilities: -# -# Threads, hwloc -# -# module loaded on 'kokkos-dev.sandia.gov' for this build -# -# module load cmake/2.8.11.2 gcc/4.8.3 -# -#----------------------------------------------------------------------------- -# Source and installation directories: - -TRILINOS_SOURCE_DIR=${HOME}/Trilinos -TRILINOS_INSTALL_DIR=${HOME}/TrilinosInstall/`date +%F` - -CMAKE_CONFIGURE="" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_INSTALL_PREFIX=${TRILINOS_INSTALL_DIR}" - -#----------------------------------------------------------------------------- -# Debug/optimized - -# CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_BUILD_TYPE:STRING=DEBUG" -# CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Kokkos_ENABLE_BOUNDS_CHECK:BOOL=ON" - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_BUILD_TYPE:STRING=RELEASE" - -#----------------------------------------------------------------------------- - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_CXX_FLAGS:STRING=-Wall" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_C_COMPILER=gcc" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_CXX_COMPILER=g++" - -#----------------------------------------------------------------------------- -# Configure for Kokkos subpackages and tests: - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_Fortran:BOOL=OFF" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_ALL_PACKAGES:BOOL=OFF" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_EXAMPLES:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_TESTS:BOOL=ON" - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_KokkosCore:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_KokkosContainers:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_KokkosAlgorithms:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_TpetraKernels:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_KokkosExample:BOOL=ON" - -#----------------------------------------------------------------------------- -# Hardware locality configuration: - -HWLOC_BASE_DIR="/home/projects/hwloc/1.7.1/host/gnu/4.7.3" - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D TPL_ENABLE_HWLOC:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D HWLOC_INCLUDE_DIRS:FILEPATH=${HWLOC_BASE_DIR}/include" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D HWLOC_LIBRARY_DIRS:FILEPATH=${HWLOC_BASE_DIR}/lib" - -#----------------------------------------------------------------------------- -# Pthread - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D TPL_ENABLE_Pthread:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Kokkos_ENABLE_Pthread:BOOL=ON" - -#----------------------------------------------------------------------------- -# C++11 - -# CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_CXX11:BOOL=ON" -# CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Kokkos_ENABLE_CXX11:BOOL=ON" - -#----------------------------------------------------------------------------- -# -# Remove CMake output files to force reconfigure from scratch. -# - -rm -rf CMake* Trilinos* packages Dart* Testing cmake_install.cmake MakeFile* - -# - -echo cmake ${CMAKE_CONFIGURE} ${TRILINOS_SOURCE_DIR} - -cmake ${CMAKE_CONFIGURE} ${TRILINOS_SOURCE_DIR} - -#----------------------------------------------------------------------------- - diff --git a/lib/kokkos/config/nvcc_wrapper b/lib/kokkos/config/nvcc_wrapper deleted file mode 100755 index d339da4fcd..0000000000 --- a/lib/kokkos/config/nvcc_wrapper +++ /dev/null @@ -1,340 +0,0 @@ -#!/bin/bash -# -# This shell script (nvcc_wrapper) wraps both the host compiler and -# NVCC, if you are building legacy C or C++ code with CUDA enabled. -# The script remedies some differences between the interface of NVCC -# and that of the host compiler, in particular for linking. -# It also means that a legacy code doesn't need separate .cu files; -# it can just use .cpp files. -# -# Default settings: change those according to your machine. For -# example, you may have have two different wrappers with either icpc -# or g++ as their back-end compiler. The defaults can be overwritten -# by using the usual arguments (e.g., -arch=sm_30 -ccbin icpc). - -default_arch="sm_35" -#default_arch="sm_50" - -# -# The default C++ compiler. -# -host_compiler=${NVCC_WRAPPER_DEFAULT_COMPILER:-"g++"} -#host_compiler="icpc" -#host_compiler="/usr/local/gcc/4.8.3/bin/g++" -#host_compiler="/usr/local/gcc/4.9.1/bin/g++" - -# -# Internal variables -# - -# C++ files -cpp_files="" - -# Host compiler arguments -xcompiler_args="" - -# Cuda (NVCC) only arguments -cuda_args="" - -# Arguments for both NVCC and Host compiler -shared_args="" - -# Argument -c -compile_arg="" - -# Argument -o -output_arg="" - -# Linker arguments -xlinker_args="" - -# Object files passable to NVCC -object_files="" - -# Link objects for the host linker only -object_files_xlinker="" - -# Shared libraries with version numbers are not handled correctly by NVCC -shared_versioned_libraries_host="" -shared_versioned_libraries="" - -# Does the User set the architecture -arch_set=0 - -# Does the user overwrite the host compiler -ccbin_set=0 - -#Error code of compilation -error_code=0 - -# Do a dry run without actually compiling -dry_run=0 - -# Skip NVCC compilation and use host compiler directly -host_only=0 -host_only_args="" - -# Enable workaround for CUDA 6.5 for pragma ident -replace_pragma_ident=0 - -# Mark first host compiler argument -first_xcompiler_arg=1 - -temp_dir=${TMPDIR:-/tmp} - -# Check if we have an optimization argument already -optimization_applied=0 - -# Check if we have -std=c++X or --std=c++X already -stdcxx_applied=0 - -# Run nvcc a second time to generate dependencies if needed -depfile_separate=0 -depfile_output_arg="" -depfile_target_arg="" - -#echo "Arguments: $# $@" - -while [ $# -gt 0 ] -do - case $1 in - #show the executed command - --show|--nvcc-wrapper-show) - dry_run=1 - ;; - #run host compilation only - --host-only) - host_only=1 - ;; - #replace '#pragma ident' with '#ident' this is needed to compile OpenMPI due to a configure script bug and a non standardized behaviour of pragma with macros - --replace-pragma-ident) - replace_pragma_ident=1 - ;; - #handle source files to be compiled as cuda files - *.cpp|*.cxx|*.cc|*.C|*.c++|*.cu) - cpp_files="$cpp_files $1" - ;; - # Ensure we only have one optimization flag because NVCC doesn't allow muliple - -O*) - if [ $optimization_applied -eq 1 ]; then - echo "nvcc_wrapper - *warning* you have set multiple optimization flags (-O*), only the first is used because nvcc can only accept a single optimization setting." - else - shared_args="$shared_args $1" - optimization_applied=1 - fi - ;; - #Handle shared args (valid for both nvcc and the host compiler) - -D*|-I*|-L*|-l*|-g|--help|--version|-E|-M|-shared) - shared_args="$shared_args $1" - ;; - #Handle compilation argument - -c) - compile_arg="$1" - ;; - #Handle output argument - -o) - output_arg="$output_arg $1 $2" - shift - ;; - # Handle depfile arguments. We map them to a separate call to nvcc. - -MD|-MMD) - depfile_separate=1 - host_only_args="$host_only_args $1" - ;; - -MF) - depfile_output_arg="-o $2" - host_only_args="$host_only_args $1 $2" - shift - ;; - -MT) - depfile_target_arg="$1 $2" - host_only_args="$host_only_args $1 $2" - shift - ;; - #Handle known nvcc args - -gencode*|--dryrun|--verbose|--keep|--keep-dir*|-G|--relocatable-device-code*|-lineinfo|-expt-extended-lambda|--resource-usage|-Xptxas*) - cuda_args="$cuda_args $1" - ;; - #Handle more known nvcc args - --expt-extended-lambda|--expt-relaxed-constexpr) - cuda_args="$cuda_args $1" - ;; - #Handle known nvcc args that have an argument - -rdc|-maxrregcount|--default-stream) - cuda_args="$cuda_args $1 $2" - shift - ;; - #Handle c++11 - --std=c++11|-std=c++11|--std=c++14|-std=c++14|--std=c++1z|-std=c++1z) - if [ $stdcxx_applied -eq 1 ]; then - echo "nvcc_wrapper - *warning* you have set multiple optimization flags (-std=c++1* or --std=c++1*), only the first is used because nvcc can only accept a single std setting" - else - shared_args="$shared_args $1" - stdcxx_applied=1 - fi - ;; - - #strip of -std=c++98 due to nvcc warnings and Tribits will place both -std=c++11 and -std=c++98 - -std=c++98|--std=c++98) - ;; - #strip of pedantic because it produces endless warnings about #LINE added by the preprocessor - -pedantic|-Wpedantic|-ansi) - ;; - #strip of -Woverloaded-virtual to avoid "cc1: warning: command line option ‘-Woverloaded-virtual’ is valid for C++/ObjC++ but not for C" - -Woverloaded-virtual) - ;; - #strip -Xcompiler because we add it - -Xcompiler) - if [ $first_xcompiler_arg -eq 1 ]; then - xcompiler_args="$2" - first_xcompiler_arg=0 - else - xcompiler_args="$xcompiler_args,$2" - fi - shift - ;; - #strip of "-x cu" because we add that - -x) - if [[ $2 != "cu" ]]; then - if [ $first_xcompiler_arg -eq 1 ]; then - xcompiler_args="-x,$2" - first_xcompiler_arg=0 - else - xcompiler_args="$xcompiler_args,-x,$2" - fi - fi - shift - ;; - #Handle -ccbin (if its not set we can set it to a default value) - -ccbin) - cuda_args="$cuda_args $1 $2" - ccbin_set=1 - host_compiler=$2 - shift - ;; - #Handle -arch argument (if its not set use a default - -arch*) - cuda_args="$cuda_args $1" - arch_set=1 - ;; - #Handle -Xcudafe argument - -Xcudafe) - cuda_args="$cuda_args -Xcudafe $2" - shift - ;; - #Handle args that should be sent to the linker - -Wl*) - xlinker_args="$xlinker_args -Xlinker ${1:4:${#1}}" - host_linker_args="$host_linker_args ${1:4:${#1}}" - ;; - #Handle object files: -x cu applies to all input files, so give them to linker, except if only linking - *.a|*.so|*.o|*.obj) - object_files="$object_files $1" - object_files_xlinker="$object_files_xlinker -Xlinker $1" - ;; - #Handle object files which always need to use "-Xlinker": -x cu applies to all input files, so give them to linker, except if only linking - @*|*.dylib) - object_files="$object_files -Xlinker $1" - object_files_xlinker="$object_files_xlinker -Xlinker $1" - ;; - #Handle shared libraries with *.so.* names which nvcc can't do. - *.so.*) - shared_versioned_libraries_host="$shared_versioned_libraries_host $1" - shared_versioned_libraries="$shared_versioned_libraries -Xlinker $1" - ;; - #All other args are sent to the host compiler - *) - if [ $first_xcompiler_arg -eq 1 ]; then - xcompiler_args=$1 - first_xcompiler_arg=0 - else - xcompiler_args="$xcompiler_args,$1" - fi - ;; - esac - - shift -done - -#Add default host compiler if necessary -if [ $ccbin_set -ne 1 ]; then - cuda_args="$cuda_args -ccbin $host_compiler" -fi - -#Add architecture command -if [ $arch_set -ne 1 ]; then - cuda_args="$cuda_args -arch=$default_arch" -fi - -#Compose compilation command -nvcc_command="nvcc $cuda_args $shared_args $xlinker_args $shared_versioned_libraries" -if [ $first_xcompiler_arg -eq 0 ]; then - nvcc_command="$nvcc_command -Xcompiler $xcompiler_args" -fi - -#Compose host only command -host_command="$host_compiler $shared_args $host_only_args $compile_arg $output_arg $xcompiler_args $host_linker_args $shared_versioned_libraries_host" - -#nvcc does not accept '#pragma ident SOME_MACRO_STRING' but it does accept '#ident SOME_MACRO_STRING' -if [ $replace_pragma_ident -eq 1 ]; then - cpp_files2="" - for file in $cpp_files - do - var=`grep pragma ${file} | grep ident | grep "#"` - if [ "${#var}" -gt 0 ] - then - sed 's/#[\ \t]*pragma[\ \t]*ident/#ident/g' $file > $temp_dir/nvcc_wrapper_tmp_$file - cpp_files2="$cpp_files2 $temp_dir/nvcc_wrapper_tmp_$file" - else - cpp_files2="$cpp_files2 $file" - fi - done - cpp_files=$cpp_files2 - #echo $cpp_files -fi - -if [ "$cpp_files" ]; then - nvcc_command="$nvcc_command $object_files_xlinker -x cu $cpp_files" -else - nvcc_command="$nvcc_command $object_files" -fi - -if [ "$cpp_files" ]; then - host_command="$host_command $object_files $cpp_files" -else - host_command="$host_command $object_files" -fi - -if [ $depfile_separate -eq 1 ]; then - # run nvcc a second time to generate dependencies (without compiling) - nvcc_depfile_command="$nvcc_command -M $depfile_target_arg $depfile_output_arg" -else - nvcc_depfile_command="" -fi - -nvcc_command="$nvcc_command $compile_arg $output_arg" - -#Print command for dryrun -if [ $dry_run -eq 1 ]; then - if [ $host_only -eq 1 ]; then - echo $host_command - elif [ -n "$nvcc_depfile_command" ]; then - echo $nvcc_command "&&" $nvcc_depfile_command - else - echo $nvcc_command - fi - exit 0 -fi - -#Run compilation command -if [ $host_only -eq 1 ]; then - $host_command -elif [ -n "$nvcc_depfile_command" ]; then - $nvcc_command && $nvcc_depfile_command -else - $nvcc_command -fi -error_code=$? - -#Report error code -exit $error_code diff --git a/lib/kokkos/config/test_all_sandia b/lib/kokkos/config/test_all_sandia index 660ab91ff5..28b4a64b10 100755 --- a/lib/kokkos/config/test_all_sandia +++ b/lib/kokkos/config/test_all_sandia @@ -14,25 +14,52 @@ PROCESSOR=`uname -p` if [[ "$HOSTNAME" =~ (white|ride).* ]]; then MACHINE=white -elif [[ "$HOSTNAME" =~ .*bowman.* ]]; then + module load git +fi + +if [[ "$HOSTNAME" =~ .*bowman.* ]]; then MACHINE=bowman -elif [[ "$HOSTNAME" =~ n.* ]]; then # Warning: very generic name + module load git +fi + +if [[ "$HOSTNAME" =~ n.* ]]; then # Warning: very generic name if [[ "$PROCESSOR" = "aarch64" ]]; then MACHINE=sullivan + module load git fi -elif [[ "$HOSTNAME" =~ node.* ]]; then # Warning: very generic name +fi + +if [[ "$HOSTNAME" =~ node.* ]]; then # Warning: very generic name + if [[ "$MACHINE" = "" ]]; then MACHINE=shepard -elif [[ "$HOSTNAME" =~ apollo ]]; then + module load git + fi +fi + +if [[ "$HOSTNAME" =~ apollo ]]; then MACHINE=apollo -elif [[ "$HOSTNAME" =~ sullivan ]]; then + module load git +fi + +if [[ "$HOSTNAME" =~ sullivan ]]; then MACHINE=sullivan -elif [ ! -z "$SEMS_MODULEFILES_ROOT" ]; then - MACHINE=sems -else + module load git +fi + +if [ ! -z "$SEMS_MODULEFILES_ROOT" ]; then + if [[ "$MACHINE" = "" ]]; then + MACHINE=sems + module load sems-git + fi +fi + +if [[ "$MACHINE" = "" ]]; then echo "Unrecognized machine" >&2 exit 1 fi +echo "Running on machine: $MACHINE" + GCC_BUILD_LIST="OpenMP,Pthread,Serial,OpenMP_Serial,Pthread_Serial" IBM_BUILD_LIST="OpenMP,Serial,OpenMP_Serial" ARM_GCC_BUILD_LIST="OpenMP,Serial,OpenMP_Serial" @@ -45,7 +72,8 @@ GCC_WARNING_FLAGS="-Wall,-Wshadow,-pedantic,-Werror,-Wsign-compare,-Wtype-limits IBM_WARNING_FLAGS="-Wall,-Wshadow,-pedantic,-Werror,-Wsign-compare,-Wtype-limits,-Wuninitialized" CLANG_WARNING_FLAGS="-Wall,-Wshadow,-pedantic,-Werror,-Wsign-compare,-Wtype-limits,-Wuninitialized" INTEL_WARNING_FLAGS="-Wall,-Wshadow,-pedantic,-Werror,-Wsign-compare,-Wtype-limits,-Wuninitialized" -CUDA_WARNING_FLAGS="-Wall,-Wshadow,-pedantic,-Werror,-Wsign-compare,-Wtype-limits,-Wuninitialized" +#CUDA_WARNING_FLAGS="-Wall,-Wshadow,-pedantic,-Werror,-Wsign-compare,-Wtype-limits,-Wuninitialized" +CUDA_WARNING_FLAGS="-Wall,-Wshadow,-pedantic,-Wsign-compare,-Wtype-limits,-Wuninitialized" PGI_WARNING_FLAGS="" # Default. Machine specific can override. @@ -142,6 +170,18 @@ else KOKKOS_PATH=$( cd $KOKKOS_PATH && pwd ) fi +UNCOMMITTED=`cd ${KOKKOS_PATH}; git status --porcelain 2>/dev/null` +if ! [ -z "$UNCOMMITTED" ]; then + echo "WARNING!! THE FOLLOWING CHANGES ARE UNCOMMITTED!! :" + echo "$UNCOMMITTED" + echo "" +fi + +GITSTATUS=`cd ${KOKKOS_PATH}; git log -n 1 --format=oneline` +echo "Repository Status: " ${GITSTATUS} +echo "" +echo "" + # # Machine specific config. # @@ -149,7 +189,7 @@ fi if [ "$MACHINE" = "sems" ]; then source /projects/sems/modulefiles/utils/sems-modules-init.sh - BASE_MODULE_LIST="sems-env,kokkos-env,sems-/,kokkos-hwloc/1.10.1/base" + BASE_MODULE_LIST="sems-env,kokkos-env,kokkos-hwloc/1.10.1/base,sems-/" CUDA_MODULE_LIST="sems-env,kokkos-env,kokkos-/,sems-gcc/4.8.4,kokkos-hwloc/1.10.1/base" CUDA8_MODULE_LIST="sems-env,kokkos-env,kokkos-/,sems-gcc/5.3.0,kokkos-hwloc/1.10.1/base" @@ -178,9 +218,9 @@ if [ "$MACHINE" = "sems" ]; then "clang/3.7.1 $BASE_MODULE_LIST $CLANG_BUILD_LIST clang++ $CLANG_WARNING_FLAGS" "clang/3.8.1 $BASE_MODULE_LIST $CLANG_BUILD_LIST clang++ $CLANG_WARNING_FLAGS" "clang/3.9.0 $BASE_MODULE_LIST $CLANG_BUILD_LIST clang++ $CLANG_WARNING_FLAGS" - "cuda/7.0.28 $CUDA_MODULE_LIST $CUDA_BUILD_LIST $KOKKOS_PATH/config/nvcc_wrapper $CUDA_WARNING_FLAGS" - "cuda/7.5.18 $CUDA_MODULE_LIST $CUDA_BUILD_LIST $KOKKOS_PATH/config/nvcc_wrapper $CUDA_WARNING_FLAGS" - "cuda/8.0.44 $CUDA8_MODULE_LIST $CUDA_BUILD_LIST $KOKKOS_PATH/config/nvcc_wrapper $CUDA_WARNING_FLAGS" + "cuda/7.0.28 $CUDA_MODULE_LIST $CUDA_BUILD_LIST $KOKKOS_PATH/bin/nvcc_wrapper $CUDA_WARNING_FLAGS" + "cuda/7.5.18 $CUDA_MODULE_LIST $CUDA_BUILD_LIST $KOKKOS_PATH/bin/nvcc_wrapper $CUDA_WARNING_FLAGS" + "cuda/8.0.44 $CUDA8_MODULE_LIST $CUDA_BUILD_LIST $KOKKOS_PATH/bin/nvcc_wrapper $CUDA_WARNING_FLAGS" ) fi elif [ "$MACHINE" = "white" ]; then @@ -191,14 +231,14 @@ elif [ "$MACHINE" = "white" ]; then BASE_MODULE_LIST="/" IBM_MODULE_LIST="/xl/" CUDA_MODULE_LIST="/,gcc/5.4.0" - CUDA_MODULE_LIST2="/,gcc/6.3.0,ibm/xl/13.1.6-BETA" + CUDA_MODULE_LIST2="/,gcc/6.3.0,ibm/xl/13.1.6" # Don't do pthread on white. GCC_BUILD_LIST="OpenMP,Serial,OpenMP_Serial" # Format: (compiler module-list build-list exe-name warning-flag) COMPILERS=("gcc/5.4.0 $BASE_MODULE_LIST $IBM_BUILD_LIST g++ $GCC_WARNING_FLAGS" - "ibm/13.1.3 $IBM_MODULE_LIST $IBM_BUILD_LIST xlC $IBM_WARNING_FLAGS" + "ibm/13.1.6 $IBM_MODULE_LIST $IBM_BUILD_LIST xlC $IBM_WARNING_FLAGS" "cuda/8.0.44 $CUDA_MODULE_LIST $CUDA_IBM_BUILD_LIST ${KOKKOS_PATH}/bin/nvcc_wrapper $CUDA_WARNING_FLAGS" "cuda/9.0.103 $CUDA_MODULE_LIST2 $CUDA_IBM_BUILD_LIST ${KOKKOS_PATH}/bin/nvcc_wrapper $CUDA_WARNING_FLAGS" ) @@ -281,7 +321,7 @@ elif [ "$MACHINE" = "apollo" ]; then CUDA_MODULE_LIST="sems-env,kokkos-env,kokkos-/,sems-gcc/4.8.4,kokkos-hwloc/1.10.1/base" CUDA8_MODULE_LIST="sems-env,kokkos-env,kokkos-/,sems-gcc/5.3.0,kokkos-hwloc/1.10.1/base" - CLANG_MODULE_LIST="sems-env,kokkos-env,sems-git,sems-cmake/3.5.2,/,cuda/8.0.44" + CLANG_MODULE_LIST="sems-env,kokkos-env,sems-git,sems-cmake/3.5.2,/,cuda/9.0.69" NVCC_MODULE_LIST="sems-env,kokkos-env,sems-git,sems-cmake/3.5.2,/,sems-gcc/5.3.0" BUILD_LIST_CUDA_NVCC="Cuda_Serial,Cuda_OpenMP" @@ -294,13 +334,13 @@ elif [ "$MACHINE" = "apollo" ]; then "gcc/5.1.0 $BASE_MODULE_LIST "Serial" g++ $GCC_WARNING_FLAGS" "intel/16.0.1 $BASE_MODULE_LIST "OpenMP" icpc $INTEL_WARNING_FLAGS" "clang/3.9.0 $BASE_MODULE_LIST "Pthread_Serial" clang++ $CLANG_WARNING_FLAGS" - "clang/4.0.0 $CLANG_MODULE_LIST "Cuda_Pthread" clang++ $CUDA_WARNING_FLAGS" - "cuda/8.0.44 $CUDA_MODULE_LIST "Cuda_OpenMP" $KOKKOS_PATH/bin/nvcc_wrapper $CUDA_WARNING_FLAGS" + "clang/6.0 $CLANG_MODULE_LIST "Cuda_Pthread" clang++ $CUDA_WARNING_FLAGS" + "cuda/9.1 $CUDA_MODULE_LIST "Cuda_OpenMP" $KOKKOS_PATH/bin/nvcc_wrapper $CUDA_WARNING_FLAGS" ) else # Format: (compiler module-list build-list exe-name warning-flag) - COMPILERS=("cuda/8.0.44 $CUDA8_MODULE_LIST $BUILD_LIST_CUDA_NVCC $KOKKOS_PATH/bin/nvcc_wrapper $CUDA_WARNING_FLAGS" - "clang/4.0.0 $CLANG_MODULE_LIST $BUILD_LIST_CUDA_CLANG clang++ $CUDA_WARNING_FLAGS" + COMPILERS=("cuda/9.1 $CUDA8_MODULE_LIST $BUILD_LIST_CUDA_NVCC $KOKKOS_PATH/bin/nvcc_wrapper $CUDA_WARNING_FLAGS" + "clang/6.0 $CLANG_MODULE_LIST $BUILD_LIST_CUDA_CLANG clang++ $CUDA_WARNING_FLAGS" "clang/3.9.0 $CLANG_MODULE_LIST $BUILD_LIST_CLANG clang++ $CLANG_WARNING_FLAGS" "gcc/4.8.4 $BASE_MODULE_LIST $GCC_BUILD_LIST g++ $GCC_WARNING_FLAGS" "gcc/4.9.3 $BASE_MODULE_LIST $GCC_BUILD_LIST g++ $GCC_WARNING_FLAGS" @@ -311,13 +351,11 @@ elif [ "$MACHINE" = "apollo" ]; then "intel/17.0.1 $BASE_MODULE_LIST $INTEL_BUILD_LIST icpc $INTEL_WARNING_FLAGS" "clang/3.5.2 $BASE_MODULE_LIST $CLANG_BUILD_LIST clang++ $CLANG_WARNING_FLAGS" "clang/3.6.1 $BASE_MODULE_LIST $CLANG_BUILD_LIST clang++ $CLANG_WARNING_FLAGS" - "cuda/7.0.28 $CUDA_MODULE_LIST $CUDA_BUILD_LIST $KOKKOS_PATH/bin/nvcc_wrapper $CUDA_WARNING_FLAGS" - "cuda/7.5.18 $CUDA_MODULE_LIST $CUDA_BUILD_LIST $KOKKOS_PATH/bin/nvcc_wrapper $CUDA_WARNING_FLAGS" ) fi if [ -z "$ARCH_FLAG" ]; then - ARCH_FLAG="--arch=SNB,Kepler35" + ARCH_FLAG="--arch=SNB,Volta70" fi NUM_JOBS_TO_RUN_IN_PARALLEL=2 @@ -700,17 +738,19 @@ wait_summarize_and_exit() { echo $passed_test $(cat $PASSED_DIR/$passed_test) done - echo "#######################################################" - echo "FAILED TESTS" - echo "#######################################################" - - local failed_test local -i rv=0 - for failed_test in $(\ls -1 $FAILED_DIR | sort) - do - echo $failed_test "("$(cat $FAILED_DIR/$failed_test)" failed)" - rv=$rv+1 - done + if [ "$(ls -A $FAILED_DIR)" ]; then + echo "#######################################################" + echo "FAILED TESTS" + echo "#######################################################" + + local failed_test + for failed_test in $(\ls -1 $FAILED_DIR | sort) + do + echo $failed_test "("$(cat $FAILED_DIR/$failed_test)" failed)" + rv=$rv+1 + done + fi exit $rv } diff --git a/lib/kokkos/containers/performance_tests/TestCuda.cpp b/lib/kokkos/containers/performance_tests/TestCuda.cpp index 208387425f..682f3f52f7 100644 --- a/lib/kokkos/containers/performance_tests/TestCuda.cpp +++ b/lib/kokkos/containers/performance_tests/TestCuda.cpp @@ -35,7 +35,7 @@ // NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. // -// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov) +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) // // ************************************************************************ //@HEADER diff --git a/lib/kokkos/containers/performance_tests/TestDynRankView.hpp b/lib/kokkos/containers/performance_tests/TestDynRankView.hpp index ced74c6f51..0d2fae32a3 100644 --- a/lib/kokkos/containers/performance_tests/TestDynRankView.hpp +++ b/lib/kokkos/containers/performance_tests/TestDynRankView.hpp @@ -35,7 +35,7 @@ // NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. // -// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov) +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) // // ************************************************************************ //@HEADER @@ -64,8 +64,8 @@ struct InitViewFunctor { KOKKOS_INLINE_FUNCTION void operator()(const int i) const { - for (unsigned j = 0; j < _inview.dimension(1); ++j) { - for (unsigned k = 0; k < _inview.dimension(2); ++k) { + for (unsigned j = 0; j < _inview.extent(1); ++j) { + for (unsigned k = 0; k < _inview.extent(2); ++k) { _inview(i,j,k) = i/2 -j*j + k/3; } } @@ -84,8 +84,8 @@ struct InitViewFunctor { KOKKOS_INLINE_FUNCTION void operator()(const int i) const { - for (unsigned j = 0; j < _inview.dimension(1); ++j) { - for (unsigned k = 0; k < _inview.dimension(2); ++k) { + for (unsigned j = 0; j < _inview.extent(1); ++j) { + for (unsigned k = 0; k < _inview.extent(2); ++k) { _outview(i) += _inview(i,j,k) ; } } @@ -104,8 +104,8 @@ struct InitStrideViewFunctor { KOKKOS_INLINE_FUNCTION void operator()(const int i) const { - for (unsigned j = 0; j < _inview.dimension(1); ++j) { - for (unsigned k = 0; k < _inview.dimension(2); ++k) { + for (unsigned j = 0; j < _inview.extent(1); ++j) { + for (unsigned k = 0; k < _inview.extent(2); ++k) { _inview(i,j,k) = i/2 -j*j + k/3; } } @@ -123,8 +123,8 @@ struct InitViewRank7Functor { KOKKOS_INLINE_FUNCTION void operator()(const int i) const { - for (unsigned j = 0; j < _inview.dimension(1); ++j) { - for (unsigned k = 0; k < _inview.dimension(2); ++k) { + for (unsigned j = 0; j < _inview.extent(1); ++j) { + for (unsigned k = 0; k < _inview.extent(2); ++k) { _inview(i,j,k,0,0,0,0) = i/2 -j*j + k/3; } } @@ -143,8 +143,8 @@ struct InitDynRankViewFunctor { KOKKOS_INLINE_FUNCTION void operator()(const int i) const { - for (unsigned j = 0; j < _inview.dimension(1); ++j) { - for (unsigned k = 0; k < _inview.dimension(2); ++k) { + for (unsigned j = 0; j < _inview.extent(1); ++j) { + for (unsigned k = 0; k < _inview.extent(2); ++k) { _inview(i,j,k) = i/2 -j*j + k/3; } } @@ -163,8 +163,8 @@ struct InitDynRankViewFunctor { KOKKOS_INLINE_FUNCTION void operator()(const int i) const { - for (unsigned j = 0; j < _inview.dimension(1); ++j) { - for (unsigned k = 0; k < _inview.dimension(2); ++k) { + for (unsigned j = 0; j < _inview.extent(1); ++j) { + for (unsigned k = 0; k < _inview.extent(2); ++k) { _outview(i) += _inview(i,j,k) ; } } diff --git a/lib/kokkos/containers/performance_tests/TestGlobal2LocalIds.hpp b/lib/kokkos/containers/performance_tests/TestGlobal2LocalIds.hpp index 66f1fbf092..dcaca776be 100644 --- a/lib/kokkos/containers/performance_tests/TestGlobal2LocalIds.hpp +++ b/lib/kokkos/containers/performance_tests/TestGlobal2LocalIds.hpp @@ -34,7 +34,7 @@ // NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. // -// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov) +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) // // ************************************************************************ //@HEADER @@ -76,7 +76,7 @@ struct generate_ids generate_ids( local_id_view & ids) : local_2_global(ids) { - Kokkos::parallel_for(local_2_global.dimension_0(), *this); + Kokkos::parallel_for(local_2_global.extent(0), *this); } @@ -116,7 +116,7 @@ struct fill_map fill_map( global_id_view gIds, local_id_view lIds) : global_2_local(gIds) , local_2_global(lIds) { - Kokkos::parallel_for(local_2_global.dimension_0(), *this); + Kokkos::parallel_for(local_2_global.extent(0), *this); } KOKKOS_INLINE_FUNCTION @@ -143,7 +143,7 @@ struct find_test find_test( global_id_view gIds, local_id_view lIds, value_type & num_errors) : global_2_local(gIds) , local_2_global(lIds) { - Kokkos::parallel_reduce(local_2_global.dimension_0(), *this, num_errors); + Kokkos::parallel_reduce(local_2_global.extent(0), *this, num_errors); } KOKKOS_INLINE_FUNCTION diff --git a/lib/kokkos/containers/performance_tests/TestMain.cpp b/lib/kokkos/containers/performance_tests/TestMain.cpp index 1224af7cdb..217b01a57a 100644 --- a/lib/kokkos/containers/performance_tests/TestMain.cpp +++ b/lib/kokkos/containers/performance_tests/TestMain.cpp @@ -35,7 +35,7 @@ // NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. // -// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov) +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) // // ************************************************************************ //@HEADER diff --git a/lib/kokkos/containers/performance_tests/TestOpenMP.cpp b/lib/kokkos/containers/performance_tests/TestOpenMP.cpp index 012f45bab7..66d497552e 100644 --- a/lib/kokkos/containers/performance_tests/TestOpenMP.cpp +++ b/lib/kokkos/containers/performance_tests/TestOpenMP.cpp @@ -35,7 +35,7 @@ // NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. // -// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov) +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) // // ************************************************************************ //@HEADER diff --git a/lib/kokkos/containers/performance_tests/TestROCm.cpp b/lib/kokkos/containers/performance_tests/TestROCm.cpp index 6647d23065..3cf9f3bd14 100644 --- a/lib/kokkos/containers/performance_tests/TestROCm.cpp +++ b/lib/kokkos/containers/performance_tests/TestROCm.cpp @@ -35,7 +35,7 @@ // NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. // -// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov) +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) // // ************************************************************************ //@HEADER diff --git a/lib/kokkos/containers/performance_tests/TestScatterView.hpp b/lib/kokkos/containers/performance_tests/TestScatterView.hpp index 4fd69173c0..03129d2b09 100644 --- a/lib/kokkos/containers/performance_tests/TestScatterView.hpp +++ b/lib/kokkos/containers/performance_tests/TestScatterView.hpp @@ -35,7 +35,7 @@ // NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. // -// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov) +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) // // ************************************************************************ //@HEADER diff --git a/lib/kokkos/containers/performance_tests/TestThreads.cpp b/lib/kokkos/containers/performance_tests/TestThreads.cpp index a8910a3c72..a951a5ca56 100644 --- a/lib/kokkos/containers/performance_tests/TestThreads.cpp +++ b/lib/kokkos/containers/performance_tests/TestThreads.cpp @@ -35,7 +35,7 @@ // NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. // -// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov) +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) // // ************************************************************************ //@HEADER diff --git a/lib/kokkos/containers/performance_tests/TestUnorderedMapPerformance.hpp b/lib/kokkos/containers/performance_tests/TestUnorderedMapPerformance.hpp index 93a206c996..e8734b259d 100644 --- a/lib/kokkos/containers/performance_tests/TestUnorderedMapPerformance.hpp +++ b/lib/kokkos/containers/performance_tests/TestUnorderedMapPerformance.hpp @@ -34,7 +34,7 @@ // NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. // -// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov) +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) // // ************************************************************************ //@HEADER diff --git a/lib/kokkos/containers/src/Kokkos_Bitset.hpp b/lib/kokkos/containers/src/Kokkos_Bitset.hpp index 7714506e92..c48058d75d 100644 --- a/lib/kokkos/containers/src/Kokkos_Bitset.hpp +++ b/lib/kokkos/containers/src/Kokkos_Bitset.hpp @@ -35,7 +35,7 @@ // NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. // -// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov) +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) // // ************************************************************************ //@HEADER @@ -147,7 +147,7 @@ public: if (m_last_block_mask) { //clear the unused bits in the last block typedef Kokkos::Impl::DeepCopy< typename execution_space::memory_space, Kokkos::HostSpace > raw_deep_copy; - raw_deep_copy( m_blocks.ptr_on_device() + (m_blocks.dimension_0() -1u), &m_last_block_mask, sizeof(unsigned)); + raw_deep_copy( m_blocks.data() + (m_blocks.extent(0) -1u), &m_last_block_mask, sizeof(unsigned)); } } @@ -212,7 +212,7 @@ public: KOKKOS_FORCEINLINE_FUNCTION unsigned max_hint() const { - return m_blocks.dimension_0(); + return m_blocks.extent(0); } /// find a bit set to 1 near the hint @@ -221,10 +221,10 @@ public: KOKKOS_INLINE_FUNCTION Kokkos::pair find_any_set_near( unsigned hint , unsigned scan_direction = BIT_SCAN_FORWARD_MOVE_HINT_FORWARD ) const { - const unsigned block_idx = (hint >> block_shift) < m_blocks.dimension_0() ? (hint >> block_shift) : 0; + const unsigned block_idx = (hint >> block_shift) < m_blocks.extent(0) ? (hint >> block_shift) : 0; const unsigned offset = hint & block_mask; unsigned block = volatile_load(&m_blocks[ block_idx ]); - block = !m_last_block_mask || (block_idx < (m_blocks.dimension_0()-1)) ? block : block & m_last_block_mask ; + block = !m_last_block_mask || (block_idx < (m_blocks.extent(0)-1)) ? block : block & m_last_block_mask ; return find_any_helper(block_idx, offset, block, scan_direction); } @@ -238,7 +238,7 @@ public: const unsigned block_idx = hint >> block_shift; const unsigned offset = hint & block_mask; unsigned block = volatile_load(&m_blocks[ block_idx ]); - block = !m_last_block_mask || (block_idx < (m_blocks.dimension_0()-1) ) ? ~block : ~block & m_last_block_mask ; + block = !m_last_block_mask || (block_idx < (m_blocks.extent(0)-1) ) ? ~block : ~block & m_last_block_mask ; return find_any_helper(block_idx, offset, block, scan_direction); } @@ -281,8 +281,8 @@ private: unsigned update_hint( long long block_idx, unsigned offset, unsigned scan_direction ) const { block_idx += scan_direction & MOVE_HINT_BACKWARD ? -1 : 1; - block_idx = block_idx >= 0 ? block_idx : m_blocks.dimension_0() - 1; - block_idx = block_idx < static_cast(m_blocks.dimension_0()) ? block_idx : 0; + block_idx = block_idx >= 0 ? block_idx : m_blocks.extent(0) - 1; + block_idx = block_idx < static_cast(m_blocks.extent(0)) ? block_idx : 0; return static_cast(block_idx)*block_size + offset; } @@ -407,7 +407,7 @@ void deep_copy( Bitset & dst, Bitset const& src) } typedef Kokkos::Impl::DeepCopy< typename DstDevice::memory_space, typename SrcDevice::memory_space > raw_deep_copy; - raw_deep_copy(dst.m_blocks.ptr_on_device(), src.m_blocks.ptr_on_device(), sizeof(unsigned)*src.m_blocks.dimension_0()); + raw_deep_copy(dst.m_blocks.data(), src.m_blocks.data(), sizeof(unsigned)*src.m_blocks.extent(0)); } template @@ -418,7 +418,7 @@ void deep_copy( Bitset & dst, ConstBitset const& src) } typedef Kokkos::Impl::DeepCopy< typename DstDevice::memory_space, typename SrcDevice::memory_space > raw_deep_copy; - raw_deep_copy(dst.m_blocks.ptr_on_device(), src.m_blocks.ptr_on_device(), sizeof(unsigned)*src.m_blocks.dimension_0()); + raw_deep_copy(dst.m_blocks.data(), src.m_blocks.data(), sizeof(unsigned)*src.m_blocks.extent(0)); } template @@ -429,7 +429,7 @@ void deep_copy( ConstBitset & dst, ConstBitset const& src) } typedef Kokkos::Impl::DeepCopy< typename DstDevice::memory_space, typename SrcDevice::memory_space > raw_deep_copy; - raw_deep_copy(dst.m_blocks.ptr_on_device(), src.m_blocks.ptr_on_device(), sizeof(unsigned)*src.m_blocks.dimension_0()); + raw_deep_copy(dst.m_blocks.data(), src.m_blocks.data(), sizeof(unsigned)*src.m_blocks.extent(0)); } } // namespace Kokkos diff --git a/lib/kokkos/containers/src/Kokkos_DualView.hpp b/lib/kokkos/containers/src/Kokkos_DualView.hpp index 35cc8ec753..74fe4418f8 100644 --- a/lib/kokkos/containers/src/Kokkos_DualView.hpp +++ b/lib/kokkos/containers/src/Kokkos_DualView.hpp @@ -35,7 +35,7 @@ // NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. // -// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov) +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) // // ************************************************************************ //@HEADER @@ -262,14 +262,14 @@ public: modified_host (View ("DualView::modified_host")) { if ( int(d_view.rank) != int(h_view.rank) || - d_view.dimension_0() != h_view.dimension_0() || - d_view.dimension_1() != h_view.dimension_1() || - d_view.dimension_2() != h_view.dimension_2() || - d_view.dimension_3() != h_view.dimension_3() || - d_view.dimension_4() != h_view.dimension_4() || - d_view.dimension_5() != h_view.dimension_5() || - d_view.dimension_6() != h_view.dimension_6() || - d_view.dimension_7() != h_view.dimension_7() || + d_view.extent(0) != h_view.extent(0) || + d_view.extent(1) != h_view.extent(1) || + d_view.extent(2) != h_view.extent(2) || + d_view.extent(3) != h_view.extent(3) || + d_view.extent(4) != h_view.extent(4) || + d_view.extent(5) != h_view.extent(5) || + d_view.extent(6) != h_view.extent(6) || + d_view.extent(7) != h_view.extent(7) || d_view.stride_0() != h_view.stride_0() || d_view.stride_1() != h_view.stride_1() || d_view.stride_2() != h_view.stride_2() || @@ -503,6 +503,18 @@ public: /* Realloc on Device */ ::Kokkos::realloc(d_view,n0,n1,n2,n3,n4,n5,n6,n7); + + const bool sizeMismatch = ( h_view.extent(0) != n0 ) || + ( h_view.extent(1) != n1 ) || + ( h_view.extent(2) != n2 ) || + ( h_view.extent(3) != n3 ) || + ( h_view.extent(4) != n4 ) || + ( h_view.extent(5) != n5 ) || + ( h_view.extent(6) != n6 ) || + ( h_view.extent(7) != n7 ); + if ( sizeMismatch ) + ::Kokkos::resize(h_view,n0,n1,n2,n3,n4,n5,n6,n7); + t_host temp_view = create_mirror_view( d_view ); /* Remap on Host */ @@ -510,6 +522,8 @@ public: h_view = temp_view; + d_view = create_mirror_view( typename t_dev::execution_space(), h_view ); + /* Mark Host copy as modified */ modified_host() = modified_host()+1; } @@ -530,22 +544,34 @@ public: d_view.stride(stride_); } + template< typename iType > + KOKKOS_INLINE_FUNCTION constexpr + typename std::enable_if< std::is_integral::value , size_t >::type + extent( const iType & r ) const + { return d_view.extent(r); } + + template< typename iType > + KOKKOS_INLINE_FUNCTION constexpr + typename std::enable_if< std::is_integral::value , int >::type + extent_int( const iType & r ) const + { return static_cast(d_view.extent(r)); } + /* \brief return size of dimension 0 */ - size_t dimension_0() const {return d_view.dimension_0();} + size_t dimension_0() const {return d_view.extent(0);} /* \brief return size of dimension 1 */ - size_t dimension_1() const {return d_view.dimension_1();} + size_t dimension_1() const {return d_view.extent(1);} /* \brief return size of dimension 2 */ - size_t dimension_2() const {return d_view.dimension_2();} + size_t dimension_2() const {return d_view.extent(2);} /* \brief return size of dimension 3 */ - size_t dimension_3() const {return d_view.dimension_3();} + size_t dimension_3() const {return d_view.extent(3);} /* \brief return size of dimension 4 */ - size_t dimension_4() const {return d_view.dimension_4();} + size_t dimension_4() const {return d_view.extent(4);} /* \brief return size of dimension 5 */ - size_t dimension_5() const {return d_view.dimension_5();} + size_t dimension_5() const {return d_view.extent(5);} /* \brief return size of dimension 6 */ - size_t dimension_6() const {return d_view.dimension_6();} + size_t dimension_6() const {return d_view.extent(6);} /* \brief return size of dimension 7 */ - size_t dimension_7() const {return d_view.dimension_7();} + size_t dimension_7() const {return d_view.extent(7);} //@} }; diff --git a/lib/kokkos/containers/src/Kokkos_DynRankView.hpp b/lib/kokkos/containers/src/Kokkos_DynRankView.hpp index d22d6b865d..ccf53b3d50 100644 --- a/lib/kokkos/containers/src/Kokkos_DynRankView.hpp +++ b/lib/kokkos/containers/src/Kokkos_DynRankView.hpp @@ -35,16 +35,16 @@ // NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. // -// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov) +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) // // ************************************************************************ //@HEADER */ /// \file Kokkos_DynRankView.hpp -/// \brief Declaration and definition of Kokkos::Experimental::DynRankView. +/// \brief Declaration and definition of Kokkos::DynRankView. /// -/// This header file declares and defines Kokkos::Experimental::DynRankView and its +/// This header file declares and defines Kokkos::DynRankView and its /// related nonmember functions. #ifndef KOKKOS_DYNRANKVIEW_HPP @@ -55,7 +55,6 @@ #include namespace Kokkos { -namespace Experimental { template< typename DataType , class ... Properties > class DynRankView; //forward declare @@ -156,7 +155,7 @@ struct DynRankDimTraits { // Extra overload to match that for specialize types template KOKKOS_INLINE_FUNCTION - static typename std::enable_if< (std::is_same::value || std::is_same::value || std::is_same::value) , typename Traits::array_layout >::type createLayout( const ViewCtorProp& prop, const typename Traits::array_layout& layout ) + static typename std::enable_if< (std::is_same::value || std::is_same::value || std::is_same::value) , typename Traits::array_layout >::type createLayout( const Kokkos::Impl::ViewCtorProp& prop, const typename Traits::array_layout& layout ) { return createLayout( layout ); } @@ -318,7 +317,6 @@ void dyn_rank_view_verify_operator_bounds struct ViewToDynRankViewTag {}; } // namespace Impl -} // namespace Experimental namespace Impl { @@ -348,7 +346,7 @@ class ViewMapping< DstTraits , SrcTraits , ) ) ) - ) , Kokkos::Experimental::Impl::ViewToDynRankViewTag >::type > + ) , Kokkos::Impl::ViewToDynRankViewTag >::type > { private: @@ -375,7 +373,7 @@ public: template < typename DT , typename ... DP , typename ST , typename ... SP > KOKKOS_INLINE_FUNCTION - static void assign( Kokkos::Experimental::DynRankView< DT , DP...> & dst , const Kokkos::View< ST , SP... > & src ) + static void assign( Kokkos::DynRankView< DT , DP...> & dst , const Kokkos::View< ST , SP... > & src ) { static_assert( is_assignable_value_type , "View assignment must have same value type or const = non-const" ); @@ -395,8 +393,6 @@ public: } //end Impl -namespace Experimental { - /* \class DynRankView * \brief Container that creates a Kokkos view with rank determined at runtime. * Essentially this is a rank 7 view @@ -415,7 +411,7 @@ namespace Experimental { template< class > struct is_dyn_rank_view : public std::false_type {}; template< class D, class ... P > -struct is_dyn_rank_view< Kokkos::Experimental::DynRankView > : public std::true_type {}; +struct is_dyn_rank_view< Kokkos::DynRankView > : public std::true_type {}; template< typename DataType , class ... Properties > @@ -425,7 +421,7 @@ class DynRankView : public ViewTraits< DataType , Properties ... > private: template < class , class ... > friend class DynRankView ; - template < class , class ... > friend class Impl::ViewMapping ; + template < class , class ... > friend class Kokkos::Impl::ViewMapping ; public: typedef ViewTraits< DataType , Properties ... > drvtraits ; @@ -437,7 +433,7 @@ public: private: typedef Kokkos::Impl::ViewMapping< traits , void > map_type ; - typedef Kokkos::Experimental::Impl::SharedAllocationTracker track_type ; + typedef Kokkos::Impl::SharedAllocationTracker track_type ; track_type m_track ; map_type m_map ; @@ -601,7 +597,7 @@ private: // rank of the calling operator - included as first argument in ARG #define KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( ARG ) \ DynRankView::template verify_space< Kokkos::Impl::ActiveExecutionMemorySpace >::check(); \ - Kokkos::Experimental::Impl::dyn_rank_view_verify_operator_bounds< typename traits::memory_space > ARG ; + Kokkos::Impl::dyn_rank_view_verify_operator_bounds< typename traits::memory_space > ARG ; #else @@ -778,6 +774,140 @@ public: return m_map.reference(i0,i1,i2,i3,i4,i5,i6); } + // Rank 0 + KOKKOS_INLINE_FUNCTION + reference_type access() const + { + KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (0 , this->rank(), m_track, m_map) ) + return implementation_map().reference(); + //return m_map.reference(0,0,0,0,0,0,0); + } + + // Rank 1 + // Rank 1 parenthesis + template< typename iType > + KOKKOS_INLINE_FUNCTION + typename std::enable_if< (std::is_same::value && std::is_integral::value), reference_type>::type + access(const iType & i0 ) const + { + KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (1 , this->rank(), m_track, m_map, i0) ) + return m_map.reference(i0); + } + + template< typename iType > + KOKKOS_INLINE_FUNCTION + typename std::enable_if< !(std::is_same::value && std::is_integral::value), reference_type>::type + access(const iType & i0 ) const + { + KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (1 , this->rank(), m_track, m_map, i0) ) + return m_map.reference(i0,0,0,0,0,0,0); + } + + // Rank 2 + template< typename iType0 , typename iType1 > + KOKKOS_INLINE_FUNCTION + typename std::enable_if< (std::is_same::value && std::is_integral::value && std::is_integral::value), reference_type>::type + access(const iType0 & i0 , const iType1 & i1 ) const + { + KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (2 , this->rank(), m_track, m_map, i0, i1) ) + return m_map.reference(i0,i1); + } + + template< typename iType0 , typename iType1 > + KOKKOS_INLINE_FUNCTION + typename std::enable_if< !(std::is_same::value && std::is_integral::value), reference_type>::type + access(const iType0 & i0 , const iType1 & i1 ) const + { + KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (2 , this->rank(), m_track, m_map, i0, i1) ) + return m_map.reference(i0,i1,0,0,0,0,0); + } + + // Rank 3 + template< typename iType0 , typename iType1 , typename iType2 > + KOKKOS_INLINE_FUNCTION + typename std::enable_if< (std::is_same::value && std::is_integral::value && std::is_integral::value && std::is_integral::value), reference_type>::type + access(const iType0 & i0 , const iType1 & i1 , const iType2 & i2 ) const + { + KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (3 , this->rank(), m_track, m_map, i0, i1, i2) ) + return m_map.reference(i0,i1,i2); + } + + template< typename iType0 , typename iType1 , typename iType2 > + KOKKOS_INLINE_FUNCTION + typename std::enable_if< !(std::is_same::value && std::is_integral::value), reference_type>::type + access(const iType0 & i0 , const iType1 & i1 , const iType2 & i2 ) const + { + KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (3 , this->rank(), m_track, m_map, i0, i1, i2) ) + return m_map.reference(i0,i1,i2,0,0,0,0); + } + + // Rank 4 + template< typename iType0 , typename iType1 , typename iType2 , typename iType3 > + KOKKOS_INLINE_FUNCTION + typename std::enable_if< (std::is_same::value && std::is_integral::value && std::is_integral::value && std::is_integral::value && std::is_integral::value), reference_type>::type + access(const iType0 & i0 , const iType1 & i1 , const iType2 & i2 , const iType3 & i3 ) const + { + KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (4 , this->rank(), m_track, m_map, i0, i1, i2, i3) ) + return m_map.reference(i0,i1,i2,i3); + } + + template< typename iType0 , typename iType1 , typename iType2 , typename iType3 > + KOKKOS_INLINE_FUNCTION + typename std::enable_if< !(std::is_same::value && std::is_integral::value), reference_type>::type + access(const iType0 & i0 , const iType1 & i1 , const iType2 & i2 , const iType3 & i3 ) const + { + KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (4 , this->rank(), m_track, m_map, i0, i1, i2, i3) ) + return m_map.reference(i0,i1,i2,i3,0,0,0); + } + + // Rank 5 + template< typename iType0 , typename iType1 , typename iType2 , typename iType3, typename iType4 > + KOKKOS_INLINE_FUNCTION + typename std::enable_if< (std::is_same::value && std::is_integral::value && std::is_integral::value && std::is_integral::value && std::is_integral::value && std::is_integral::value), reference_type>::type + access(const iType0 & i0 , const iType1 & i1 , const iType2 & i2 , const iType3 & i3 , const iType4 & i4 ) const + { + KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (5 , this->rank(), m_track, m_map, i0, i1, i2, i3, i4) ) + return m_map.reference(i0,i1,i2,i3,i4); + } + + template< typename iType0 , typename iType1 , typename iType2 , typename iType3, typename iType4 > + KOKKOS_INLINE_FUNCTION + typename std::enable_if< !(std::is_same::value && std::is_integral::value), reference_type>::type + access(const iType0 & i0 , const iType1 & i1 , const iType2 & i2 , const iType3 & i3 , const iType4 & i4 ) const + { + KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (5 , this->rank(), m_track, m_map, i0, i1, i2, i3, i4) ) + return m_map.reference(i0,i1,i2,i3,i4,0,0); + } + + // Rank 6 + template< typename iType0 , typename iType1 , typename iType2 , typename iType3, typename iType4 , typename iType5 > + KOKKOS_INLINE_FUNCTION + typename std::enable_if< (std::is_same::value && std::is_integral::value && std::is_integral::value && std::is_integral::value && std::is_integral::value && std::is_integral::value && std::is_integral::value), reference_type>::type + access(const iType0 & i0 , const iType1 & i1 , const iType2 & i2 , const iType3 & i3 , const iType4 & i4 , const iType5 & i5 ) const + { + KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (6 , this->rank(), m_track, m_map, i0, i1, i2, i3, i4, i5) ) + return m_map.reference(i0,i1,i2,i3,i4,i5); + } + + template< typename iType0 , typename iType1 , typename iType2 , typename iType3, typename iType4 , typename iType5 > + KOKKOS_INLINE_FUNCTION + typename std::enable_if< !(std::is_same::value && std::is_integral::value), reference_type>::type + access(const iType0 & i0 , const iType1 & i1 , const iType2 & i2 , const iType3 & i3 , const iType4 & i4 , const iType5 & i5 ) const + { + KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (6 , this->rank(), m_track, m_map, i0, i1, i2, i3, i4, i5) ) + return m_map.reference(i0,i1,i2,i3,i4,i5,0); + } + + // Rank 7 + template< typename iType0 , typename iType1 , typename iType2 , typename iType3, typename iType4 , typename iType5 , typename iType6 > + KOKKOS_INLINE_FUNCTION + typename std::enable_if< (std::is_integral::value && std::is_integral::value && std::is_integral::value && std::is_integral::value && std::is_integral::value && std::is_integral::value && std::is_integral::value), reference_type>::type + access(const iType0 & i0 , const iType1 & i1 , const iType2 & i2 , const iType3 & i3 , const iType4 & i4 , const iType5 & i5 , const iType6 & i6 ) const + { + KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (7 , this->rank(), m_track, m_map, i0, i1, i2, i3, i4, i5, i6) ) + return m_map.reference(i0,i1,i2,i3,i4,i5,i6); + } + #undef KOKKOS_IMPL_VIEW_OPERATOR_VERIFY //---------------------------------------- @@ -830,7 +960,6 @@ public: return *this; } -// Experimental // Copy/Assign View to DynRankView template< class RT , class ... RP > KOKKOS_INLINE_FUNCTION @@ -840,7 +969,7 @@ public: , m_rank( rhs.Rank ) { typedef typename View::traits SrcTraits ; - typedef Kokkos::Impl::ViewMapping< traits , SrcTraits , Kokkos::Experimental::Impl::ViewToDynRankViewTag > Mapping ; + typedef Kokkos::Impl::ViewMapping< traits , SrcTraits , Kokkos::Impl::ViewToDynRankViewTag > Mapping ; static_assert( Mapping::is_assignable , "Incompatible DynRankView copy construction" ); Mapping::assign( *this , rhs ); } @@ -850,7 +979,7 @@ public: DynRankView & operator = ( const View & rhs ) { typedef typename View::traits SrcTraits ; - typedef Kokkos::Impl::ViewMapping< traits , SrcTraits , Kokkos::Experimental::Impl::ViewToDynRankViewTag > Mapping ; + typedef Kokkos::Impl::ViewMapping< traits , SrcTraits , Kokkos::Impl::ViewToDynRankViewTag > Mapping ; static_assert( Mapping::is_assignable , "Incompatible View to DynRankView copy assignment" ); Mapping::assign( *this , rhs ); return *this ; @@ -872,8 +1001,8 @@ public: // unused arg_layout dimensions must be set to ~size_t(0) so that rank deduction can properly take place template< class ... P > explicit inline - DynRankView( const Impl::ViewCtorProp< P ... > & arg_prop - , typename std::enable_if< ! Impl::ViewCtorProp< P... >::has_pointer + DynRankView( const Kokkos::Impl::ViewCtorProp< P ... > & arg_prop + , typename std::enable_if< ! Kokkos::Impl::ViewCtorProp< P... >::has_pointer , typename traits::array_layout >::type const & arg_layout ) @@ -882,11 +1011,11 @@ public: , m_rank( Impl::DynRankDimTraits::template computeRank< typename traits::array_layout, P...>(arg_prop, arg_layout) ) { // Append layout and spaces if not input - typedef Impl::ViewCtorProp< P ... > alloc_prop_input ; + typedef Kokkos::Impl::ViewCtorProp< P ... > alloc_prop_input ; // use 'std::integral_constant' for non-types // to avoid duplicate class error. - typedef Impl::ViewCtorProp + typedef Kokkos::Impl::ViewCtorProp < P ... , typename std::conditional < alloc_prop_input::has_label @@ -931,7 +1060,7 @@ public: #endif //------------------------------------------------------------ - Kokkos::Experimental::Impl::SharedAllocationRecord<> * + Kokkos::Impl::SharedAllocationRecord<> * record = m_map.allocate_shared( prop , Impl::DynRankDimTraits::template createLayout(arg_prop, arg_layout) ); //------------------------------------------------------------ @@ -950,8 +1079,8 @@ public: // Wrappers template< class ... P > explicit KOKKOS_INLINE_FUNCTION - DynRankView( const Impl::ViewCtorProp< P ... > & arg_prop - , typename std::enable_if< Impl::ViewCtorProp< P... >::has_pointer + DynRankView( const Kokkos::Impl::ViewCtorProp< P ... > & arg_prop + , typename std::enable_if< Kokkos::Impl::ViewCtorProp< P... >::has_pointer , typename traits::array_layout >::type const & arg_layout ) @@ -972,8 +1101,8 @@ public: // Simple dimension-only layout template< class ... P > explicit inline - DynRankView( const Impl::ViewCtorProp< P ... > & arg_prop - , typename std::enable_if< ! Impl::ViewCtorProp< P... >::has_pointer + DynRankView( const Kokkos::Impl::ViewCtorProp< P ... > & arg_prop + , typename std::enable_if< ! Kokkos::Impl::ViewCtorProp< P... >::has_pointer , size_t >::type const arg_N0 = ~size_t(0) , const size_t arg_N1 = ~size_t(0) @@ -992,8 +1121,8 @@ public: template< class ... P > explicit KOKKOS_INLINE_FUNCTION - DynRankView( const Impl::ViewCtorProp< P ... > & arg_prop - , typename std::enable_if< Impl::ViewCtorProp< P... >::has_pointer + DynRankView( const Kokkos::Impl::ViewCtorProp< P ... > & arg_prop + , typename std::enable_if< Kokkos::Impl::ViewCtorProp< P... >::has_pointer , size_t >::type const arg_N0 = ~size_t(0) , const size_t arg_N1 = ~size_t(0) @@ -1015,10 +1144,10 @@ public: explicit inline DynRankView( const Label & arg_label , typename std::enable_if< - Kokkos::Experimental::Impl::is_view_label

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cvcs.size(); i++) { diff --git a/lib/colvars/colvar.h b/lib/colvars/colvar.h index 20dad2771b..32c329460d 100644 --- a/lib/colvars/colvar.h +++ b/lib/colvars/colvar.h @@ -11,8 +11,6 @@ #define COLVAR_H #include -#include -#include #include "colvarmodule.h" #include "colvarvalue.h" @@ -60,10 +58,13 @@ public: /// \brief Current actual value (not extended DOF) colvarvalue const & actual_value() const; - + + /// \brief Current running average (if calculated as set by analysis flag) + colvarvalue const & run_ave() const; + /// \brief Force constant of the spring cvm::real const & force_constant() const; - + /// \brief Current velocity (previously set by calc() or by read_traj()) colvarvalue const & velocity() const; @@ -516,7 +517,7 @@ public: // collective variable component base class class cvc; - // currently available collective variable components + // list of available collective variable components // scalar colvar components class distance; @@ -611,12 +612,15 @@ inline colvarvalue const & colvar::value() const return x_reported; } - inline colvarvalue const & colvar::actual_value() const { return x; } +inline colvarvalue const & colvar::run_ave() const +{ + return runave; +} inline colvarvalue const & colvar::velocity() const { diff --git a/lib/colvars/colvar_UIestimator.h b/lib/colvars/colvar_UIestimator.h index 7fc7f870a1..36ed938119 100644 --- a/lib/colvars/colvar_UIestimator.h +++ b/lib/colvars/colvar_UIestimator.h @@ -45,7 +45,7 @@ namespace UIestimator { this->width = width; this->dimension = lowerboundary.size(); this->y_size = y_size; // keep in mind the internal (spare) matrix is stored in diagonal form - this->y_total_size = int(pow(double(y_size), dimension) + EPSILON); + this->y_total_size = int(std::pow(double(y_size), double(dimension)) + EPSILON); // the range of the matrix is [lowerboundary, upperboundary] x_total_size = 1; @@ -121,7 +121,7 @@ namespace UIestimator { int index = 0; for (i = 0; i < dimension; i++) { if (i + 1 < dimension) - index += temp[i] * int(pow(double(y_size), dimension - i - 1) + EPSILON); + index += temp[i] * int(std::pow(double(y_size), double(dimension - i - 1)) + EPSILON); else index += temp[i]; } diff --git a/lib/colvars/colvaratoms.cpp b/lib/colvars/colvaratoms.cpp index d2a0f0a807..1be6f42e59 100644 --- a/lib/colvars/colvaratoms.cpp +++ b/lib/colvars/colvaratoms.cpp @@ -8,9 +8,11 @@ // Colvars repository at GitHub. #include "colvarmodule.h" +#include "colvarproxy.h" #include "colvarparse.h" #include "colvaratoms.h" + cvm::atom::atom() { index = -1; diff --git a/lib/colvars/colvaratoms.h b/lib/colvars/colvaratoms.h index 71c587e230..0dda6ab792 100644 --- a/lib/colvars/colvaratoms.h +++ b/lib/colvars/colvaratoms.h @@ -11,6 +11,7 @@ #define COLVARATOMS_H #include "colvarmodule.h" +#include "colvarproxy.h" #include "colvarparse.h" #include "colvardeps.h" diff --git a/lib/colvars/colvarbias.cpp b/lib/colvars/colvarbias.cpp index 301e83e730..29620fbee8 100644 --- a/lib/colvars/colvarbias.cpp +++ b/lib/colvars/colvarbias.cpp @@ -8,6 +8,7 @@ // Colvars repository at GitHub. #include "colvarmodule.h" +#include "colvarproxy.h" #include "colvarvalue.h" #include "colvarbias.h" #include "colvargrid.h" diff --git a/lib/colvars/colvarbias_abf.cpp b/lib/colvars/colvarbias_abf.cpp index e4aea8eb86..b3b5b3eb16 100644 --- a/lib/colvars/colvarbias_abf.cpp +++ b/lib/colvars/colvarbias_abf.cpp @@ -8,6 +8,7 @@ // Colvars repository at GitHub. #include "colvarmodule.h" +#include "colvarproxy.h" #include "colvar.h" #include "colvarbias_abf.h" @@ -18,16 +19,18 @@ colvarbias_abf::colvarbias_abf(char const *key) b_CZAR_estimator(false), system_force(NULL), gradients(NULL), + pmf(NULL), samples(NULL), z_gradients(NULL), z_samples(NULL), czar_gradients(NULL), + czar_pmf(NULL), last_gradients(NULL), - last_samples(NULL) + last_samples(NULL), + pabf_freq(0) { } - int colvarbias_abf::init(std::string const &conf) { colvarbias::init(conf); @@ -91,7 +94,7 @@ int colvarbias_abf::init(std::string const &conf) // ************* checking the associated colvars ******************* - if (colvars.size() == 0) { + if (num_variables() == 0) { cvm::error("Error: no collective variables specified for the ABF bias.\n"); return COLVARS_ERROR; } @@ -102,7 +105,8 @@ int colvarbias_abf::init(std::string const &conf) } bool b_extended = false; - for (size_t i = 0; i < colvars.size(); i++) { + size_t i; + for (i = 0; i < num_variables(); i++) { if (colvars[i]->value().type() != colvarvalue::type_scalar) { cvm::error("Error: ABF bias can only use scalar-type variables.\n"); @@ -132,10 +136,10 @@ int colvarbias_abf::init(std::string const &conf) } if (get_keyval(conf, "maxForce", max_force)) { - if (max_force.size() != colvars.size()) { + if (max_force.size() != num_variables()) { cvm::error("Error: Number of parameters to maxForce does not match number of colvars."); } - for (size_t i = 0; i < colvars.size(); i++) { + for (i = 0; i < num_variables(); i++) { if (max_force[i] < 0.0) { cvm::error("Error: maxForce should be non-negative."); } @@ -145,9 +149,9 @@ int colvarbias_abf::init(std::string const &conf) cap_force = false; } - bin.assign(colvars.size(), 0); - force_bin.assign(colvars.size(), 0); - system_force = new cvm::real [colvars.size()]; + bin.assign(num_variables(), 0); + force_bin.assign(num_variables(), 0); + system_force = new cvm::real [num_variables()]; // Construct empty grids based on the colvars if (cvm::debug()) { @@ -159,14 +163,14 @@ int colvarbias_abf::init(std::string const &conf) gradients->samples = samples; samples->has_parent_data = true; - // Data for eABF z-based estimator - if (b_extended) { + // Data for eAB F z-based estimator + if ( b_extended ) { get_keyval(conf, "CZARestimator", b_CZAR_estimator, true); // CZAR output files for stratified eABF get_keyval(conf, "writeCZARwindowFile", b_czar_window_file, false, colvarparse::parse_silent); - z_bin.assign(colvars.size(), 0); + z_bin.assign(num_variables(), 0); z_samples = new colvar_grid_count(colvars); z_samples->request_actual_value(); z_gradients = new colvar_grid_gradient(colvars); @@ -176,6 +180,27 @@ int colvarbias_abf::init(std::string const &conf) czar_gradients = new colvar_grid_gradient(colvars); } + // For now, we integrate on-the-fly iff the grid is < 3D + if ( num_variables() <= 3 ) { + pmf = new integrate_potential(colvars, gradients); + if ( b_CZAR_estimator ) { + czar_pmf = new integrate_potential(colvars, czar_gradients); + } + get_keyval(conf, "integrate", b_integrate, true); // Integrate for output + if ( num_variables() > 1 ) { + // Projected ABF + get_keyval(conf, "pABFintegrateFreq", pabf_freq, 0); + // Parameters for integrating initial (and final) gradient data + get_keyval(conf, "integrateInitSteps", integrate_initial_steps, 1e4); + get_keyval(conf, "integrateInitTol", integrate_initial_tol, 1e-6); + // for updating the integrated PMF on the fly + get_keyval(conf, "integrateSteps", integrate_steps, 100); + get_keyval(conf, "integrateTol", integrate_tol, 1e-4); + } + } else { + b_integrate = false; + } + // For shared ABF, we store a second set of grids. // This used to be only if "shared" was defined, // but now we allow calling share externally (e.g. from Tcl). @@ -188,6 +213,8 @@ int colvarbias_abf::init(std::string const &conf) // If custom grids are provided, read them if ( input_prefix.size() > 0 ) { read_gradients_samples(); + // Update divergence to account for input data + pmf->set_div(); } // if extendedLangrangian is on, then call UI estimator @@ -202,7 +229,7 @@ int colvarbias_abf::init(std::string const &conf) bool UI_restart = (input_prefix.size() > 0); - for (size_t i = 0; i < colvars.size(); i++) + for (i = 0; i < num_variables(); i++) { UI_lowerboundary.push_back(colvars[i]->lower_boundary); UI_upperboundary.push_back(colvars[i]->upper_boundary); @@ -238,6 +265,11 @@ colvarbias_abf::~colvarbias_abf() gradients = NULL; } + if (pmf) { + delete pmf; + pmf = NULL; + } + if (z_samples) { delete z_samples; z_samples = NULL; @@ -253,6 +285,11 @@ colvarbias_abf::~colvarbias_abf() czar_gradients = NULL; } + if (czar_pmf) { + delete czar_pmf; + czar_pmf = NULL; + } + // shared ABF // We used to only do this if "shared" was defined, // but now we can call shared externally @@ -278,44 +315,48 @@ colvarbias_abf::~colvarbias_abf() int colvarbias_abf::update() { - if (cvm::debug()) cvm::log("Updating ABF bias " + this->name); + int iter; - if (cvm::step_relative() == 0) { - - // At first timestep, do only: - // initialization stuff (file operations relying on n_abf_biases - // compute current value of colvars - - for (size_t i = 0; i < colvars.size(); i++) { - bin[i] = samples->current_bin_scalar(i); - } + if (cvm::debug()) cvm::log("Updating ABF bias " + this->name); - } else { + size_t i; + for (i = 0; i < num_variables(); i++) { + bin[i] = samples->current_bin_scalar(i); + } + if (cvm::proxy->total_forces_same_step()) { + // e.g. in LAMMPS, total forces are current + force_bin = bin; + } - for (size_t i = 0; i < colvars.size(); i++) { - bin[i] = samples->current_bin_scalar(i); - } + if (cvm::step_relative() > 0 || cvm::proxy->total_forces_same_step()) { - if ( update_bias && samples->index_ok(force_bin) ) { - // Only if requested and within bounds of the grid... + if (update_bias) { +// if (b_adiabatic_reweighting) { +// // Update gradients non-locally based on conditional distribution of +// // fictitious variable TODO +// +// } else + if (samples->index_ok(force_bin)) { + // Only if requested and within bounds of the grid... - for (size_t i = 0; i < colvars.size(); i++) { - // get total forces (lagging by 1 timestep) from colvars - // and subtract previous ABF force if necessary - update_system_force(i); - } - if (cvm::proxy->total_forces_same_step()) { - // e.g. in LAMMPS, total forces are current - force_bin = bin; + for (i = 0; i < num_variables(); i++) { + // get total forces (lagging by 1 timestep) from colvars + // and subtract previous ABF force if necessary + update_system_force(i); + } + gradients->acc_force(force_bin, system_force); + if ( b_integrate ) { + pmf->update_div_neighbors(force_bin); + } } - gradients->acc_force(force_bin, system_force); } + if ( z_gradients && update_bias ) { - for (size_t i = 0; i < colvars.size(); i++) { + for (i = 0; i < num_variables(); i++) { z_bin[i] = z_samples->current_bin_scalar(i); } if ( z_samples->index_ok(z_bin) ) { - for (size_t i = 0; i < colvars.size(); i++) { + for (i = 0; i < num_variables(); i++) { // If we are outside the range of xi, the force has not been obtained above // the function is just an accessor, so cheap to call again anyway update_system_force(i); @@ -323,6 +364,14 @@ int colvarbias_abf::update() z_gradients->acc_force(z_bin, system_force); } } + + if ( b_integrate ) { + if ( pabf_freq && cvm::step_relative() % pabf_freq == 0 ) { + cvm::real err; + iter = pmf->integrate(integrate_steps, integrate_tol, err); + pmf->set_zero_minimum(); // TODO: do this only when necessary + } + } } if (!cvm::proxy->total_forces_same_step()) { @@ -332,14 +381,14 @@ int colvarbias_abf::update() } // Reset biasing forces from previous timestep - for (size_t i = 0; i < colvars.size(); i++) { + for (i = 0; i < num_variables(); i++) { colvar_forces[i].reset(); } // Compute and apply the new bias, if applicable if (is_enabled(f_cvb_apply_force) && samples->index_ok(bin)) { - size_t count = samples->value(bin); + cvm::real count = samples->value(bin); cvm::real fact = 1.0; // Factor that ensures smooth introduction of the force @@ -348,21 +397,34 @@ int colvarbias_abf::update() (cvm::real(count - min_samples)) / (cvm::real(full_samples - min_samples)); } - const cvm::real * grad = &(gradients->value(bin)); + std::vector grad(num_variables()); + if ( pabf_freq ) { + // In projected ABF, the force is the PMF gradient estimate + pmf->vector_gradient_finite_diff(bin, grad); + } else { + // Normal ABF + gradients->vector_value(bin, grad); + } + +// if ( b_adiabatic_reweighting) { +// // Average of force according to conditional distribution of fictitious variable +// // need freshly integrated PMF, gradient TODO +// } else if ( fact != 0.0 ) { - if ( (colvars.size() == 1) && colvars[0]->periodic_boundaries() ) { + if ( (num_variables() == 1) && colvars[0]->periodic_boundaries() ) { // Enforce a zero-mean bias on periodic, 1D coordinates // in other words: boundary condition is that the biasing potential is periodic - colvar_forces[0].real_value = fact * (grad[0] / cvm::real(count) - gradients->average()); + // This is enforced naturally if using integrated PMF + colvar_forces[0].real_value = fact * (grad[0] - gradients->average ()); } else { - for (size_t i = 0; i < colvars.size(); i++) { + for (size_t i = 0; i < num_variables(); i++) { // subtracting the mean force (opposite of the FE gradient) means adding the gradient - colvar_forces[i].real_value = fact * grad[i] / cvm::real(count); + colvar_forces[i].real_value = fact * grad[i]; } } if (cap_force) { - for (size_t i = 0; i < colvars.size(); i++) { + for (size_t i = 0; i < num_variables(); i++) { if ( colvar_forces[i].real_value * colvar_forces[i].real_value > max_force[i] * max_force[i] ) { colvar_forces[i].real_value = (colvar_forces[i].real_value > 0 ? max_force[i] : -1.0 * max_force[i]); } @@ -407,9 +469,9 @@ int colvarbias_abf::update() // update UI estimator every step if (b_UI_estimator) { - std::vector x(colvars.size(),0); - std::vector y(colvars.size(),0); - for (size_t i = 0; i < colvars.size(); i++) + std::vector x(num_variables(),0); + std::vector y(num_variables(),0); + for (size_t i = 0; i < num_variables(); i++) { x[i] = colvars[i]->actual_value(); y[i] = colvars[i]->value(); @@ -509,26 +571,60 @@ void colvarbias_abf::write_gradients_samples(const std::string &prefix, bool app cvm::proxy->output_stream(samples_out_name, mode); if (!samples_os) { cvm::error("Error opening ABF samples file " + samples_out_name + " for writing"); + return; } samples->write_multicol(*samples_os); cvm::proxy->close_output_stream(samples_out_name); + // In dimension higher than 2, dx is easier to handle and visualize + if (num_variables() > 2) { + std::string samples_dx_out_name = prefix + ".count.dx"; + std::ostream *samples_dx_os = cvm::proxy->output_stream(samples_dx_out_name, mode); + if (!samples_os) { + cvm::error("Error opening samples file " + samples_dx_out_name + " for writing"); + return; + } + samples->write_opendx(*samples_dx_os); + *samples_dx_os << std::endl; + cvm::proxy->close_output_stream(samples_dx_out_name); + } + std::ostream *gradients_os = cvm::proxy->output_stream(gradients_out_name, mode); if (!gradients_os) { cvm::error("Error opening ABF gradient file " + gradients_out_name + " for writing"); + return; } gradients->write_multicol(*gradients_os); cvm::proxy->close_output_stream(gradients_out_name); - if (colvars.size() == 1) { - // Do numerical integration and output a PMF + if (b_integrate) { + // Do numerical integration (to high precision) and output a PMF + cvm::real err; + pmf->integrate(integrate_initial_steps, integrate_initial_tol, err); + pmf->set_zero_minimum(); + std::string pmf_out_name = prefix + ".pmf"; std::ostream *pmf_os = cvm::proxy->output_stream(pmf_out_name, mode); if (!pmf_os) { cvm::error("Error opening pmf file " + pmf_out_name + " for writing"); + return; + } + pmf->write_multicol(*pmf_os); + + // In dimension higher than 2, dx is easier to handle and visualize + if (num_variables() > 2) { + std::string pmf_dx_out_name = prefix + ".pmf.dx"; + std::ostream *pmf_dx_os = cvm::proxy->output_stream(pmf_dx_out_name, mode); + if (!pmf_dx_os) { + cvm::error("Error opening pmf file " + pmf_dx_out_name + " for writing"); + return; + } + pmf->write_opendx(*pmf_dx_os); + *pmf_dx_os << std::endl; + cvm::proxy->close_output_stream(pmf_dx_out_name); } - gradients->write_1D_integral(*pmf_os); + *pmf_os << std::endl; cvm::proxy->close_output_stream(pmf_out_name); } @@ -542,6 +638,7 @@ void colvarbias_abf::write_gradients_samples(const std::string &prefix, bool app cvm::proxy->output_stream(z_samples_out_name, mode); if (!z_samples_os) { cvm::error("Error opening eABF z-histogram file " + z_samples_out_name + " for writing"); + return; } z_samples->write_multicol(*z_samples_os); cvm::proxy->close_output_stream(z_samples_out_name); @@ -553,6 +650,7 @@ void colvarbias_abf::write_gradients_samples(const std::string &prefix, bool app cvm::proxy->output_stream(z_gradients_out_name, mode); if (!z_gradients_os) { cvm::error("Error opening eABF z-gradient file " + z_gradients_out_name + " for writing"); + return; } z_gradients->write_multicol(*z_gradients_os); cvm::proxy->close_output_stream(z_gradients_out_name); @@ -563,8 +661,7 @@ void colvarbias_abf::write_gradients_samples(const std::string &prefix, bool app czar_gradients->index_ok(ix); czar_gradients->incr(ix)) { for (size_t n = 0; n < czar_gradients->multiplicity(); n++) { czar_gradients->set_value(ix, z_gradients->value_output(ix, n) - - cvm::temperature() * cvm::boltzmann() * z_samples->log_gradient_finite_diff(ix, n), - n); + - cvm::temperature() * cvm::boltzmann() * z_samples->log_gradient_finite_diff(ix, n), n); } } @@ -574,17 +671,39 @@ void colvarbias_abf::write_gradients_samples(const std::string &prefix, bool app cvm::proxy->output_stream(czar_gradients_out_name, mode); if (!czar_gradients_os) { cvm::error("Error opening CZAR gradient file " + czar_gradients_out_name + " for writing"); + return; } czar_gradients->write_multicol(*czar_gradients_os); cvm::proxy->close_output_stream(czar_gradients_out_name); - if (colvars.size() == 1) { - // Do numerical integration and output a PMF + if (b_integrate) { + // Do numerical integration (to high precision) and output a PMF + cvm::real err; + czar_pmf->set_div(); + czar_pmf->integrate(integrate_initial_steps, integrate_initial_tol, err); + czar_pmf->set_zero_minimum(); + std::string czar_pmf_out_name = prefix + ".czar.pmf"; - std::ostream *czar_pmf_os = - cvm::proxy->output_stream(czar_pmf_out_name, mode); - if (!czar_pmf_os) cvm::error("Error opening CZAR pmf file " + czar_pmf_out_name + " for writing"); - czar_gradients->write_1D_integral(*czar_pmf_os); + std::ostream *czar_pmf_os = cvm::proxy->output_stream(czar_pmf_out_name, mode); + if (!czar_pmf_os) { + cvm::error("Error opening CZAR pmf file " + czar_pmf_out_name + " for writing"); + return; + } + czar_pmf->write_multicol(*czar_pmf_os); + + // In dimension higher than 2, dx is easier to handle and visualize + if (num_variables() > 2) { + std::string czar_pmf_dx_out_name = prefix + ".czar.pmf.dx"; + std::ostream *czar_pmf_dx_os = cvm::proxy->output_stream(czar_pmf_dx_out_name, mode); + if (!czar_pmf_dx_os) { + cvm::error("Error opening CZAR pmf file " + czar_pmf_dx_out_name + " for writing"); + return; + } + czar_pmf->write_opendx(*czar_pmf_dx_os); + *czar_pmf_dx_os << std::endl; + cvm::proxy->close_output_stream(czar_pmf_dx_out_name); + } + *czar_pmf_os << std::endl; cvm::proxy->close_output_stream(czar_pmf_out_name); } @@ -708,6 +827,10 @@ std::istream & colvarbias_abf::read_state_data(std::istream& is) if (! gradients->read_raw(is)) { return is; } + if (b_integrate) { + // Update divergence to account for restart data + pmf->set_div(); + } if (b_CZAR_estimator) { diff --git a/lib/colvars/colvarbias_abf.h b/lib/colvars/colvarbias_abf.h index 1defe72268..0260401292 100644 --- a/lib/colvars/colvarbias_abf.h +++ b/lib/colvars/colvarbias_abf.h @@ -40,28 +40,44 @@ private: /// Base filename(s) for reading previous gradient data (replaces data from restart file) std::vector input_prefix; - bool update_bias; - bool hide_Jacobian; - size_t full_samples; - size_t min_samples; + bool update_bias; + bool hide_Jacobian; + bool b_integrate; + + size_t full_samples; + size_t min_samples; /// frequency for updating output files - int output_freq; + int output_freq; /// Write combined files with a history of all output data? - bool b_history_files; + bool b_history_files; /// Write CZAR output file for stratified eABF (.zgrad) - bool b_czar_window_file; - size_t history_freq; + bool b_czar_window_file; + size_t history_freq; /// Umbrella Integration estimator of free energy from eABF UIestimator::UIestimator eabf_UI; - // Run UI estimator? - bool b_UI_estimator; - // Run CZAR estimator? - bool b_CZAR_estimator; - - /// Cap applied biasing force? + /// Run UI estimator? + bool b_UI_estimator; + /// Run CZAR estimator? + bool b_CZAR_estimator; + + /// Frequency for updating pABF PMF (if zero, pABF is not used) + int pabf_freq; + /// Max number of CG iterations for integrating PMF at startup and for file output + int integrate_initial_steps; + /// Tolerance for integrating PMF at startup and for file output + cvm::real integrate_initial_tol; + /// Max number of CG iterations for integrating PMF at on-the-fly pABF updates + int integrate_steps; + /// Tolerance for integrating PMF at on-the-fly pABF updates + cvm::real integrate_tol; + + /// Cap the biasing force to be applied? bool cap_force; std::vector max_force; + // Frequency for updating 2D gradients + int integrate_freq; + // Internal data and methods std::vector bin, force_bin, z_bin; @@ -71,12 +87,16 @@ private: colvar_grid_gradient *gradients; /// n-dim grid of number of samples colvar_grid_count *samples; + /// n-dim grid of pmf (dimension 1 to 3) + integrate_potential *pmf; /// n-dim grid: average force on "real" coordinate for eABF z-based estimator colvar_grid_gradient *z_gradients; /// n-dim grid of number of samples on "real" coordinate for eABF z-based estimator colvar_grid_count *z_samples; /// n-dim grid contining CZAR estimator of "real" free energy gradients colvar_grid_gradient *czar_gradients; + /// n-dim grid of CZAR pmf (dimension 1 to 3) + integrate_potential *czar_pmf; inline int update_system_force(size_t i) { @@ -96,9 +116,9 @@ private: } // shared ABF - bool shared_on; - size_t shared_freq; - int shared_last_step; + bool shared_on; + size_t shared_freq; + int shared_last_step; // Share between replicas -- may be called independently of update virtual int replica_share(); @@ -114,12 +134,12 @@ private: //// Give the count at a given bin index. virtual int bin_count(int bin_index); - /// Write human-readable FE gradients and sample count - void write_gradients_samples(const std::string &prefix, bool append = false); - void write_last_gradients_samples(const std::string &prefix, bool append = false); + /// Write human-readable FE gradients and sample count, and DX file in dim > 2 + void write_gradients_samples(const std::string &prefix, bool append = false); + void write_last_gradients_samples(const std::string &prefix, bool append = false); /// Read human-readable FE gradients and sample count (if not using restart) - void read_gradients_samples(); + void read_gradients_samples(); std::istream& read_state_data(std::istream&); std::ostream& write_state_data(std::ostream&); diff --git a/lib/colvars/colvarbias_alb.cpp b/lib/colvars/colvarbias_alb.cpp index 124a15c5da..187ecc363a 100644 --- a/lib/colvars/colvarbias_alb.cpp +++ b/lib/colvars/colvarbias_alb.cpp @@ -7,13 +7,11 @@ // If you wish to distribute your changes, please submit them to the // Colvars repository at GitHub. -#include -#include -#include +#include #include "colvarmodule.h" -#include "colvarbias_alb.h" #include "colvarbias.h" +#include "colvarbias_alb.h" #ifdef _MSC_VER #if _MSC_VER <= 1700 @@ -45,22 +43,22 @@ int colvarbias_alb::init(std::string const &conf) size_t i; // get the initial restraint centers - colvar_centers.resize(colvars.size()); + colvar_centers.resize(num_variables()); - means.resize(colvars.size()); - ssd.resize(colvars.size()); //sum of squares of differences from mean + means.resize(num_variables()); + ssd.resize(num_variables()); //sum of squares of differences from mean //setup force vectors - max_coupling_range.resize(colvars.size()); - max_coupling_rate.resize(colvars.size()); - coupling_accum.resize(colvars.size()); - set_coupling.resize(colvars.size()); - current_coupling.resize(colvars.size()); - coupling_rate.resize(colvars.size()); + max_coupling_range.resize(num_variables()); + max_coupling_rate.resize(num_variables()); + coupling_accum.resize(num_variables()); + set_coupling.resize(num_variables()); + current_coupling.resize(num_variables()); + coupling_rate.resize(num_variables()); enable(f_cvb_apply_force); - for (i = 0; i < colvars.size(); i++) { + for (i = 0; i < num_variables(); i++) { colvar_centers[i].type(colvars[i]->value()); //zero moments means[i] = ssd[i] = 0; @@ -70,7 +68,7 @@ int colvarbias_alb::init(std::string const &conf) } if (get_keyval(conf, "centers", colvar_centers, colvar_centers)) { - for (i = 0; i < colvars.size(); i++) { + for (i = 0; i < num_variables(); i++) { colvar_centers[i].apply_constraints(); } } else { @@ -78,7 +76,7 @@ int colvarbias_alb::init(std::string const &conf) cvm::fatal_error("Error: must define the initial centers of adaptive linear bias .\n"); } - if (colvar_centers.size() != colvars.size()) + if (colvar_centers.size() != num_variables()) cvm::fatal_error("Error: number of centers does not match " "that of collective variables.\n"); @@ -100,17 +98,17 @@ int colvarbias_alb::init(std::string const &conf) //initial guess if (!get_keyval(conf, "forceConstant", set_coupling, set_coupling)) - for (i =0 ; i < colvars.size(); i++) + for (i =0 ; i < num_variables(); i++) set_coupling[i] = 0.; //how we're going to increase to that point - for (i = 0; i < colvars.size(); i++) + for (i = 0; i < num_variables(); i++) coupling_rate[i] = (set_coupling[i] - current_coupling[i]) / update_freq; if (!get_keyval(conf, "forceRange", max_coupling_range, max_coupling_range)) { //set to default - for (i = 0; i < colvars.size(); i++) { + for (i = 0; i < num_variables(); i++) { if (cvm::temperature() > 0) max_coupling_range[i] = 3 * cvm::temperature() * cvm::boltzmann(); else @@ -120,7 +118,7 @@ int colvarbias_alb::init(std::string const &conf) if (!get_keyval(conf, "rateMax", max_coupling_rate, max_coupling_rate)) { //set to default - for (i = 0; i < colvars.size(); i++) { + for (i = 0; i < num_variables(); i++) { max_coupling_rate[i] = max_coupling_range[i] / (10 * update_freq); } } @@ -151,7 +149,7 @@ int colvarbias_alb::update() // Force and energy calculation bool finished_equil_flag = 1; cvm::real delta; - for (size_t i = 0; i < colvars.size(); i++) { + for (size_t i = 0; i < num_variables(); i++) { colvar_forces[i] = -1.0 * restraint_force(restraint_convert_k(current_coupling[i], colvars[i]->width), colvars[i], colvar_centers[i]); @@ -168,7 +166,9 @@ int colvarbias_alb::update() } else { //check if we've reached the setpoint - if (coupling_rate[i] == 0 || pow(current_coupling[i] - set_coupling[i],2) < pow(coupling_rate[i],2)) { + cvm::real const coupling_diff = current_coupling[i] - set_coupling[i]; + if ((coupling_rate[i] == 0) || + ((coupling_diff*coupling_diff) < (coupling_rate[i]*coupling_rate[i]))) { finished_equil_flag &= 1; //we continue equilibrating as long as we haven't reached all the set points } else { @@ -209,7 +209,7 @@ int colvarbias_alb::update() cvm::real temp; //reset means and sum of squares of differences - for (size_t i = 0; i < colvars.size(); i++) { + for (size_t i = 0; i < num_variables(); i++) { temp = 2. * (means[i] / (static_cast (colvar_centers[i])) - 1) * ssd[i] / (update_calls - 1); @@ -222,7 +222,7 @@ int colvarbias_alb::update() ssd[i] = 0; //stochastic if we do that update or not - if (colvars.size() == 1 || rand() < RAND_MAX / ((int) colvars.size())) { + if (num_variables() == 1 || rand() < RAND_MAX / ((int) num_variables())) { coupling_accum[i] += step_size * step_size; current_coupling[i] = set_coupling[i]; set_coupling[i] += max_coupling_range[i] / sqrt(coupling_accum[i]) * step_size; @@ -284,37 +284,37 @@ std::string const colvarbias_alb::get_state_params() const std::ostringstream os; os << " setCoupling "; size_t i; - for (i = 0; i < colvars.size(); i++) { + for (i = 0; i < num_variables(); i++) { os << std::setprecision(cvm::en_prec) << std::setw(cvm::en_width) << set_coupling[i] << "\n"; } os << " currentCoupling "; - for (i = 0; i < colvars.size(); i++) { + for (i = 0; i < num_variables(); i++) { os << std::setprecision(cvm::en_prec) << std::setw(cvm::en_width) << current_coupling[i] << "\n"; } os << " maxCouplingRange "; - for (i = 0; i < colvars.size(); i++) { + for (i = 0; i < num_variables(); i++) { os << std::setprecision(cvm::en_prec) << std::setw(cvm::en_width) << max_coupling_range[i] << "\n"; } os << " couplingRate "; - for (i = 0; i < colvars.size(); i++) { + for (i = 0; i < num_variables(); i++) { os << std::setprecision(cvm::en_prec) << std::setw(cvm::en_width) << coupling_rate[i] << "\n"; } os << " couplingAccum "; - for (i = 0; i < colvars.size(); i++) { + for (i = 0; i < num_variables(); i++) { os << std::setprecision(cvm::en_prec) << std::setw(cvm::en_width) << coupling_accum[i] << "\n"; } os << " mean "; - for (i = 0; i < colvars.size(); i++) { + for (i = 0; i < num_variables(); i++) { os << std::setprecision(cvm::en_prec) << std::setw(cvm::en_width) << means[i] << "\n"; } os << " ssd "; - for (i = 0; i < colvars.size(); i++) { + for (i = 0; i < num_variables(); i++) { os << std::setprecision(cvm::en_prec) << std::setw(cvm::en_width) << ssd[i] << "\n"; } @@ -350,7 +350,7 @@ std::ostream & colvarbias_alb::write_traj_label(std::ostream &os) } if (b_output_centers) - for (size_t i = 0; i < colvars.size(); i++) { + for (size_t i = 0; i < num_variables(); i++) { size_t const this_cv_width = (colvars[i]->value()).output_width(cvm::cv_width); os << " x0_" << cvm::wrap_string(colvars[i]->name, this_cv_width-3); @@ -378,7 +378,7 @@ std::ostream & colvarbias_alb::write_traj(std::ostream &os) if (b_output_centers) - for (size_t i = 0; i < colvars.size(); i++) { + for (size_t i = 0; i < num_variables(); i++) { os << " " << std::setprecision(cvm::cv_prec) << std::setw(cvm::cv_width) << colvar_centers[i]; diff --git a/lib/colvars/colvarbias_histogram.cpp b/lib/colvars/colvarbias_histogram.cpp index 0722e6384d..329b1d9dc0 100644 --- a/lib/colvars/colvarbias_histogram.cpp +++ b/lib/colvars/colvarbias_histogram.cpp @@ -8,10 +8,10 @@ // Colvars repository at GitHub. #include "colvarmodule.h" +#include "colvarproxy.h" #include "colvar.h" #include "colvarbias_histogram.h" -/// Histogram "bias" constructor colvarbias_histogram::colvarbias_histogram(char const *key) : colvarbias(key), @@ -44,7 +44,7 @@ int colvarbias_histogram::init(std::string const &conf) get_keyval(conf, "gatherVectorColvars", colvar_array, colvar_array); if (colvar_array) { - for (i = 0; i < colvars.size(); i++) { // should be all vector + for (i = 0; i < num_variables(); i++) { // should be all vector if (colvars[i]->value().type() != colvarvalue::type_vector) { cvm::error("Error: used gatherVectorColvars with non-vector colvar.\n", INPUT_ERROR); return INPUT_ERROR; @@ -63,7 +63,7 @@ int colvarbias_histogram::init(std::string const &conf) } } } else { - for (i = 0; i < colvars.size(); i++) { // should be all scalar + for (i = 0; i < num_variables(); i++) { // should be all scalar if (colvars[i]->value().type() != colvarvalue::type_scalar) { cvm::error("Error: only scalar colvars are supported when gatherVectorColvars is off.\n", INPUT_ERROR); return INPUT_ERROR; @@ -77,7 +77,7 @@ int colvarbias_histogram::init(std::string const &conf) get_keyval(conf, "weights", weights, weights); } - for (i = 0; i < colvars.size(); i++) { + for (i = 0; i < num_variables(); i++) { colvars[i]->enable(f_cv_grid); } @@ -116,7 +116,7 @@ int colvarbias_histogram::update() } // assign a valid bin size - bin.assign(colvars.size(), 0); + bin.assign(num_variables(), 0); if (out_name.size() == 0) { // At the first timestep, we need to assign out_name since @@ -137,7 +137,7 @@ int colvarbias_histogram::update() if (colvar_array_size == 0) { // update indices for scalar values size_t i; - for (i = 0; i < colvars.size(); i++) { + for (i = 0; i < num_variables(); i++) { bin[i] = grid->current_bin_scalar(i); } @@ -148,7 +148,7 @@ int colvarbias_histogram::update() // update indices for vector/array values size_t iv, i; for (iv = 0; iv < colvar_array_size; iv++) { - for (i = 0; i < colvars.size(); i++) { + for (i = 0; i < num_variables(); i++) { bin[i] = grid->current_bin_scalar(i, iv); } diff --git a/lib/colvars/colvarbias_meta.cpp b/lib/colvars/colvarbias_meta.cpp index b0d154dfc9..f3ae3631a0 100644 --- a/lib/colvars/colvarbias_meta.cpp +++ b/lib/colvars/colvarbias_meta.cpp @@ -27,7 +27,8 @@ #define PATHSEP "/" #endif - +#include "colvarmodule.h" +#include "colvarproxy.h" #include "colvar.h" #include "colvarbias_meta.h" diff --git a/lib/colvars/colvarbias_restraint.cpp b/lib/colvars/colvarbias_restraint.cpp index 23534f56eb..4ed1a95f94 100644 --- a/lib/colvars/colvarbias_restraint.cpp +++ b/lib/colvars/colvarbias_restraint.cpp @@ -7,7 +7,10 @@ // If you wish to distribute your changes, please submit them to the // Colvars repository at GitHub. +#include + #include "colvarmodule.h" +#include "colvarproxy.h" #include "colvarvalue.h" #include "colvarbias_restraint.h" @@ -150,13 +153,14 @@ colvarbias_restraint_k::colvarbias_restraint_k(char const *key) : colvarbias(key), colvarbias_ti(key), colvarbias_restraint(key) { force_k = -1.0; + check_positive_k = true; } int colvarbias_restraint_k::init(std::string const &conf) { get_keyval(conf, "forceConstant", force_k, (force_k > 0.0 ? force_k : 1.0)); - if (force_k < 0.0) { + if (check_positive_k && (force_k < 0.0)) { cvm::error("Error: undefined or invalid force constant.\n", INPUT_ERROR); return INPUT_ERROR; } @@ -177,6 +181,7 @@ colvarbias_restraint_moving::colvarbias_restraint_moving(char const *key) target_nstages = 0; target_nsteps = 0; stage = 0; + acc_work = 0.0; b_chg_centers = false; b_chg_force_k = false; } @@ -203,6 +208,14 @@ int colvarbias_restraint_moving::init(std::string const &conf) cvm::error("Error: targetNumStages and lambdaSchedule are incompatible.\n", INPUT_ERROR); return cvm::get_error(); } + + get_keyval_feature(this, conf, "outputAccumulatedWork", + f_cvb_output_acc_work, + is_enabled(f_cvb_output_acc_work)); + if (is_enabled(f_cvb_output_acc_work) && (target_nstages > 0)) { + return cvm::error("Error: outputAccumulatedWork and targetNumStages " + "are incompatible.\n", INPUT_ERROR); + } } return COLVARS_OK; @@ -246,8 +259,6 @@ colvarbias_restraint_centers_moving::colvarbias_restraint_centers_moving(char co { b_chg_centers = false; b_output_centers = false; - b_output_acc_work = false; - acc_work = 0.0; } @@ -288,9 +299,6 @@ int colvarbias_restraint_centers_moving::init(std::string const &conf) 0.5); } - get_keyval(conf, "outputAccumulatedWork", b_output_acc_work, - b_output_acc_work); // TODO this conflicts with stages - } else { target_centers.clear(); } @@ -382,12 +390,14 @@ int colvarbias_restraint_centers_moving::update() int colvarbias_restraint_centers_moving::update_acc_work() { - if (b_output_acc_work) { - if ((cvm::step_relative() > 0) && - (cvm::step_absolute() <= target_nsteps)) { - for (size_t i = 0; i < num_variables(); i++) { - // project forces on the calculated increments at this step - acc_work += colvar_forces[i] * centers_incr[i]; + if (b_chg_centers) { + if (is_enabled(f_cvb_output_acc_work)) { + if ((cvm::step_relative() > 0) && + (cvm::step_absolute() <= target_nsteps)) { + for (size_t i = 0; i < num_variables(); i++) { + // project forces on the calculated increments at this step + acc_work += colvar_forces[i] * centers_incr[i]; + } } } } @@ -410,7 +420,7 @@ std::string const colvarbias_restraint_centers_moving::get_state_params() const } os << "\n"; - if (b_output_acc_work) { + if (is_enabled(f_cvb_output_acc_work)) { os << "accumulatedWork " << std::setprecision(cvm::en_prec) << std::setw(cvm::en_width) << acc_work << "\n"; @@ -429,7 +439,7 @@ int colvarbias_restraint_centers_moving::set_state_params(std::string const &con // cvm::log ("Reading the updated restraint centers from the restart.\n"); if (!get_keyval(conf, "centers", colvar_centers)) cvm::error("Error: restraint centers are missing from the restart.\n"); - if (b_output_acc_work) { + if (is_enabled(f_cvb_output_acc_work)) { if (!get_keyval(conf, "accumulatedWork", acc_work)) cvm::error("Error: accumulatedWork is missing from the restart.\n"); } @@ -449,7 +459,7 @@ std::ostream & colvarbias_restraint_centers_moving::write_traj_label(std::ostrea } } - if (b_output_acc_work) { + if (b_chg_centers && is_enabled(f_cvb_output_acc_work)) { os << " W_" << cvm::wrap_string(this->name, cvm::en_width-2); } @@ -468,7 +478,7 @@ std::ostream & colvarbias_restraint_centers_moving::write_traj(std::ostream &os) } } - if (b_output_acc_work) { + if (b_chg_centers && is_enabled(f_cvb_output_acc_work)) { os << " " << std::setprecision(cvm::en_prec) << std::setw(cvm::en_width) << acc_work; @@ -488,10 +498,11 @@ colvarbias_restraint_k_moving::colvarbias_restraint_k_moving(char const *key) { b_chg_force_k = false; target_equil_steps = 0; - target_force_k = 0.0; - starting_force_k = 0.0; + target_force_k = -1.0; + starting_force_k = -1.0; force_k_exp = 1.0; restraint_FE = 0.0; + force_k_incr = 0.0; } @@ -569,14 +580,13 @@ int colvarbias_restraint_k_moving::update() if (target_equil_steps == 0 || cvm::step_absolute() % target_nsteps >= target_equil_steps) { // Start averaging after equilibration period, if requested - // Square distance normalized by square colvar width - cvm::real dist_sq = 0.0; + // Derivative of energy with respect to force_k + cvm::real dU_dk = 0.0; for (size_t i = 0; i < num_variables(); i++) { - dist_sq += d_restraint_potential_dk(i); + dU_dk += d_restraint_potential_dk(i); } - - restraint_FE += 0.5 * force_k_exp * std::pow(lambda, force_k_exp - 1.0) - * (target_force_k - starting_force_k) * dist_sq; + restraint_FE += force_k_exp * std::pow(lambda, force_k_exp - 1.0) + * (target_force_k - starting_force_k) * dU_dk; } // Finish current stage... @@ -607,10 +617,13 @@ int colvarbias_restraint_k_moving::update() } else if (cvm::step_absolute() <= target_nsteps) { + // update force constant (slow growth) lambda = cvm::real(cvm::step_absolute()) / cvm::real(target_nsteps); + cvm::real const force_k_old = force_k; force_k = starting_force_k + (target_force_k - starting_force_k) * std::pow(lambda, force_k_exp); + force_k_incr = force_k - force_k_old; } } @@ -618,6 +631,23 @@ int colvarbias_restraint_k_moving::update() } +int colvarbias_restraint_k_moving::update_acc_work() +{ + if (b_chg_force_k) { + if (is_enabled(f_cvb_output_acc_work)) { + if (cvm::step_relative() > 0) { + cvm::real dU_dk = 0.0; + for (size_t i = 0; i < num_variables(); i++) { + dU_dk += d_restraint_potential_dk(i); + } + acc_work += dU_dk * force_k_incr; + } + } + } + return COLVARS_OK; +} + + std::string const colvarbias_restraint_k_moving::get_state_params() const { std::ostringstream os; @@ -626,6 +656,12 @@ std::string const colvarbias_restraint_k_moving::get_state_params() const os << "forceConstant " << std::setprecision(cvm::en_prec) << std::setw(cvm::en_width) << force_k << "\n"; + + if (is_enabled(f_cvb_output_acc_work)) { + os << "accumulatedWork " + << std::setprecision(cvm::en_prec) << std::setw(cvm::en_width) + << acc_work << "\n"; + } } return os.str(); } @@ -639,6 +675,10 @@ int colvarbias_restraint_k_moving::set_state_params(std::string const &conf) // cvm::log ("Reading the updated force constant from the restart.\n"); if (!get_keyval(conf, "forceConstant", force_k, force_k)) cvm::error("Error: force constant is missing from the restart.\n"); + if (is_enabled(f_cvb_output_acc_work)) { + if (!get_keyval(conf, "accumulatedWork", acc_work)) + cvm::error("Error: accumulatedWork is missing from the restart.\n"); + } } return COLVARS_OK; @@ -647,12 +687,21 @@ int colvarbias_restraint_k_moving::set_state_params(std::string const &conf) std::ostream & colvarbias_restraint_k_moving::write_traj_label(std::ostream &os) { + if (b_chg_force_k && is_enabled(f_cvb_output_acc_work)) { + os << " W_" + << cvm::wrap_string(this->name, cvm::en_width-2); + } return os; } std::ostream & colvarbias_restraint_k_moving::write_traj(std::ostream &os) { + if (b_chg_force_k && is_enabled(f_cvb_output_acc_work)) { + os << " " + << std::setprecision(cvm::en_prec) << std::setw(cvm::en_width) + << acc_work; + } return os; } @@ -765,6 +814,7 @@ int colvarbias_restraint_harmonic::update() // update accumulated work using the current forces error_code |= colvarbias_restraint_centers_moving::update_acc_work(); + error_code |= colvarbias_restraint_k_moving::update_acc_work(); return error_code; } @@ -876,8 +926,8 @@ colvarbias_restraint_harmonic_walls::colvarbias_restraint_harmonic_walls(char co colvarbias_restraint_moving(key), colvarbias_restraint_k_moving(key) { - lower_wall_k = 0.0; - upper_wall_k = 0.0; + lower_wall_k = -1.0; + upper_wall_k = -1.0; } @@ -887,26 +937,6 @@ int colvarbias_restraint_harmonic_walls::init(std::string const &conf) colvarbias_restraint_moving::init(conf); colvarbias_restraint_k_moving::init(conf); - get_keyval(conf, "lowerWallConstant", lower_wall_k, - (lower_wall_k > 0.0) ? lower_wall_k : force_k); - get_keyval(conf, "upperWallConstant", upper_wall_k, - (upper_wall_k > 0.0) ? upper_wall_k : force_k); - - if (lower_wall_k * upper_wall_k > 0.0) { - for (size_t i = 0; i < num_variables(); i++) { - if (variables(i)->width != 1.0) - cvm::log("The lower and upper wall force constants for colvar \""+ - variables(i)->name+ - "\" will be rescaled to "+ - cvm::to_str(lower_wall_k / - (variables(i)->width * variables(i)->width))+ - " and "+ - cvm::to_str(upper_wall_k / - (variables(i)->width * variables(i)->width))+ - " according to the specified width.\n"); - } - } - enable(f_cvb_scalar_variables); size_t i; @@ -942,16 +972,23 @@ int colvarbias_restraint_harmonic_walls::init(std::string const &conf) } if ((lower_walls.size() == 0) && (upper_walls.size() == 0)) { - cvm::error("Error: no walls provided.\n", INPUT_ERROR); - return INPUT_ERROR; + return cvm::error("Error: no walls provided.\n", INPUT_ERROR); + } + + if (lower_walls.size() > 0) { + get_keyval(conf, "lowerWallConstant", lower_wall_k, + (lower_wall_k > 0.0) ? lower_wall_k : force_k); + } + if (upper_walls.size() > 0) { + get_keyval(conf, "upperWallConstant", upper_wall_k, + (upper_wall_k > 0.0) ? upper_wall_k : force_k); } if ((lower_walls.size() == 0) || (upper_walls.size() == 0)) { for (i = 0; i < num_variables(); i++) { if (variables(i)->is_enabled(f_cv_periodic)) { - cvm::error("Error: at least one variable is periodic, " - "both walls must be provided.\n", INPUT_ERROR); - return INPUT_ERROR; + return cvm::error("Error: at least one variable is periodic, " + "both walls must be provided.\n", INPUT_ERROR); } } } @@ -972,19 +1009,49 @@ int colvarbias_restraint_harmonic_walls::init(std::string const &conf) INPUT_ERROR); return INPUT_ERROR; } - force_k = lower_wall_k * upper_wall_k; - // transform the two constants to relative values + force_k = std::sqrt(lower_wall_k * upper_wall_k); + // transform the two constants to relative values using gemetric mean as ref + // to preserve force_k if provided as single parameter // (allow changing both via force_k) lower_wall_k /= force_k; upper_wall_k /= force_k; + } else { + // If only one wall is defined, need to rescale as well + if (lower_walls.size() > 0) { + force_k = lower_wall_k; + lower_wall_k = 1.0; + } + if (upper_walls.size() > 0) { + force_k = upper_wall_k; + upper_wall_k = 1.0; + } } - for (i = 0; i < num_variables(); i++) { - if (variables(i)->width != 1.0) - cvm::log("The force constant for colvar \""+variables(i)->name+ - "\" will be rescaled to "+ - cvm::to_str(force_k / (variables(i)->width * variables(i)->width))+ - " according to the specified width.\n"); + // Initialize starting value of the force constant (in case it's changing) + starting_force_k = force_k; + + if (lower_walls.size() > 0) { + for (i = 0; i < num_variables(); i++) { + if (variables(i)->width != 1.0) + cvm::log("The lower wall force constant for colvar \""+ + variables(i)->name+ + "\" will be rescaled to "+ + cvm::to_str(lower_wall_k * force_k / + (variables(i)->width * variables(i)->width))+ + " according to the specified width.\n"); + } + } + + if (upper_walls.size() > 0) { + for (i = 0; i < num_variables(); i++) { + if (variables(i)->width != 1.0) + cvm::log("The upper wall force constant for colvar \""+ + variables(i)->name+ + "\" will be rescaled to "+ + cvm::to_str(upper_wall_k * force_k / + (variables(i)->width * variables(i)->width))+ + " according to the specified width.\n"); + } } return COLVARS_OK; @@ -1001,6 +1068,8 @@ int colvarbias_restraint_harmonic_walls::update() error_code |= colvarbias_restraint::update(); + error_code |= colvarbias_restraint_k_moving::update_acc_work(); + return error_code; } @@ -1134,6 +1203,7 @@ colvarbias_restraint_linear::colvarbias_restraint_linear(char const *key) colvarbias_restraint_centers_moving(key), colvarbias_restraint_k_moving(key) { + check_positive_k = false; } @@ -1177,6 +1247,7 @@ int colvarbias_restraint_linear::update() // update accumulated work using the current forces error_code |= colvarbias_restraint_centers_moving::update_acc_work(); + error_code |= colvarbias_restraint_k_moving::update_acc_work(); return error_code; } diff --git a/lib/colvars/colvarbias_restraint.h b/lib/colvars/colvarbias_restraint.h index b10649cab1..3ee999c262 100644 --- a/lib/colvars/colvarbias_restraint.h +++ b/lib/colvars/colvarbias_restraint.h @@ -89,8 +89,12 @@ public: virtual int change_configuration(std::string const &conf); protected: + /// \brief Restraint force constant cvm::real force_k; + + /// \brief Whether the force constant should be positive + bool check_positive_k; }; @@ -129,6 +133,9 @@ protected: /// \brief Number of steps required to reach the target force constant /// or restraint centers long target_nsteps; + + /// \brief Accumulated work (computed when outputAccumulatedWork == true) + cvm::real acc_work; }; @@ -157,8 +164,7 @@ protected: /// \brief Initial value of the restraint centers std::vector initial_centers; - /// \brief Amplitude of the restraint centers' increment at each step - /// towards the new values (calculated from target_nsteps) + /// \brief Increment of the restraint centers at each step std::vector centers_incr; /// \brief Update the centers by interpolating between initial and target @@ -167,12 +173,6 @@ protected: /// Whether to write the current restraint centers to the trajectory file bool b_output_centers; - /// Whether to write the current accumulated work to the trajectory file - bool b_output_acc_work; - - /// \brief Accumulated work - cvm::real acc_work; - /// Update the accumulated work int update_acc_work(); }; @@ -212,6 +212,12 @@ protected: /// \brief Equilibration steps for restraint FE calculation through TI cvm::real target_equil_steps; + + /// \brief Increment of the force constant at each step + cvm::real force_k_incr; + + /// Update the accumulated work + int update_acc_work(); }; diff --git a/lib/colvars/colvarcomp.h b/lib/colvars/colvarcomp.h index b94d798be9..52078a3a30 100644 --- a/lib/colvars/colvarcomp.h +++ b/lib/colvars/colvarcomp.h @@ -20,52 +20,48 @@ // simple_scalar_dist_functions (derived_class) -#include -#include - - #include "colvarmodule.h" #include "colvar.h" #include "colvaratoms.h" -/// \brief Colvar component (base class); most implementations of -/// \link cvc \endlink utilize one or more \link -/// colvarmodule::atom \endlink or \link colvarmodule::atom_group -/// \endlink objects to access atoms. +/// \brief Colvar component (base class for collective variables) /// /// A \link cvc \endlink object (or an object of a -/// cvc-derived class) specifies how to calculate a collective -/// variable, its gradients and other related physical quantities -/// which do not depend only on the numeric value (the \link colvar -/// \endlink class already serves this purpose). +/// cvc-derived class) implements the calculation of a collective +/// variable, its gradients and any other related physical quantities +/// that depend on microscopic degrees of freedom. +/// +/// No restriction is set to what kind of calculation a \link cvc \endlink +/// object performs (usually an analytical function of atomic coordinates). +/// The only constraints are that: \par /// -/// No restriction is set to what kind of calculation a \link -/// cvc \endlink object performs (usually calculate an -/// analytical function of atomic coordinates). The only constraint -/// is that the value calculated is implemented as a \link colvarvalue -/// \endlink object. This serves to provide a unique way to calculate -/// scalar and non-scalar collective variables, and specify if and how -/// they can be combined together by the parent \link colvar \endlink -/// object. +/// - The value is calculated by the \link calc_value() \endlink +/// method, and is an object of \link colvarvalue \endlink class. This +/// provides a transparent way to treat scalar and non-scalar variables +/// alike, and allows an automatic selection of the applicable algorithms. +/// +/// - The object provides an implementation \link apply_force() \endlink to +/// apply forces to atoms. Typically, one or more \link cvm::atom_group +/// \endlink objects are used, but this is not a requirement for as long as +/// the \link cvc \endlink object communicates with the simulation program. /// /// If you wish to implement a new collective variable component, you /// should write your own class by inheriting directly from \link -/// cvc \endlink, or one of its derived classes (for instance, -/// \link distance \endlink is frequently used, because it provides +/// colvar::cvc \endlink, or one of its derived classes (for instance, +/// \link colvar::distance \endlink is frequently used, because it provides /// useful data and function members for any colvar based on two -/// atom groups). The steps are: \par -/// 1. add the name of this class under colvar.h \par -/// 2. add a call to the parser in colvar.C, within the function colvar::colvar() \par -/// 3. declare the class in colvarcomp.h \par -/// 4. implement the class in one of the files colvarcomp_*.C +/// atom groups). +/// +/// The steps are: \par +/// 1. Declare the new class as a derivative of \link colvar::cvc \endlink +/// in the file \link colvarcomp.h \endlink +/// 2. Implement the new class in a file named colvarcomp_.cpp +/// 3. Declare the name of the new class inside the \link colvar \endlink class +/// in \link colvar.h \endlink (see "list of available components") +/// 4. Add a call for the new class in colvar::init_components() +//// (file: colvar.cpp) /// -/// -/// The cvm::atom and cvm::atom_group classes are available to -/// transparently communicate with the simulation program. However, -/// they are not strictly needed, as long as all the degrees of -/// freedom associated to the cvc are properly evolved by a simple -/// call to e.g. apply_force(). class colvar::cvc : public colvarparse, public colvardeps @@ -155,7 +151,7 @@ public: /// \brief Calculate the atomic gradients, to be reused later in /// order to apply forces - virtual void calc_gradients() = 0; + virtual void calc_gradients() {} /// \brief Calculate the atomic fit gradients void calc_fit_gradients(); diff --git a/lib/colvars/colvarcomp_distances.cpp b/lib/colvars/colvarcomp_distances.cpp index ce8055843f..9911f4c87e 100644 --- a/lib/colvars/colvarcomp_distances.cpp +++ b/lib/colvars/colvarcomp_distances.cpp @@ -581,6 +581,12 @@ colvar::distance_inv::distance_inv(std::string const &conf) } } + if (is_enabled(f_cvc_debug_gradient)) { + cvm::log("Warning: debugGradients will not give correct results " + "for distanceInv, because its value and gradients are computed " + "simultaneously.\n"); + } + x.type(colvarvalue::type_scalar); } @@ -601,11 +607,9 @@ void colvar::distance_inv::calc_value() for (cvm::atom_iter ai2 = group2->begin(); ai2 != group2->end(); ai2++) { cvm::rvector const dv = ai2->pos - ai1->pos; cvm::real const d2 = dv.norm2(); - cvm::real dinv = 1.0; - for (int ne = 0; ne < exponent/2; ne++) - dinv *= 1.0/d2; + cvm::real const dinv = cvm::integer_power(d2, -1*(exponent/2)); x.real_value += dinv; - cvm::rvector const dsumddv = -(cvm::real(exponent)) * dinv/d2 * dv; + cvm::rvector const dsumddv = -1.0*(exponent/2) * dinv/d2 * 2.0 * dv; ai1->grad += -1.0 * dsumddv; ai2->grad += dsumddv; } @@ -615,11 +619,9 @@ void colvar::distance_inv::calc_value() for (cvm::atom_iter ai2 = group2->begin(); ai2 != group2->end(); ai2++) { cvm::rvector const dv = cvm::position_distance(ai1->pos, ai2->pos); cvm::real const d2 = dv.norm2(); - cvm::real dinv = 1.0; - for (int ne = 0; ne < exponent/2; ne++) - dinv *= 1.0/d2; + cvm::real const dinv = cvm::integer_power(d2, -1*(exponent/2)); x.real_value += dinv; - cvm::rvector const dsumddv = -(cvm::real(exponent)) * dinv/d2 * dv; + cvm::rvector const dsumddv = -1.0*(exponent/2) * dinv/d2 * 2.0 * dv; ai1->grad += -1.0 * dsumddv; ai2->grad += dsumddv; } @@ -627,13 +629,11 @@ void colvar::distance_inv::calc_value() } x.real_value *= 1.0 / cvm::real(group1->size() * group2->size()); - x.real_value = std::pow(x.real_value, -1.0/(cvm::real(exponent))); -} + x.real_value = std::pow(x.real_value, -1.0/cvm::real(exponent)); - -void colvar::distance_inv::calc_gradients() -{ - cvm::real const dxdsum = (-1.0/(cvm::real(exponent))) * std::pow(x.real_value, exponent+1) / cvm::real(group1->size() * group2->size()); + cvm::real const dxdsum = (-1.0/(cvm::real(exponent))) * + cvm::integer_power(x.real_value, exponent+1) / + cvm::real(group1->size() * group2->size()); for (cvm::atom_iter ai1 = group1->begin(); ai1 != group1->end(); ai1++) { ai1->grad *= dxdsum; } @@ -643,6 +643,11 @@ void colvar::distance_inv::calc_gradients() } +void colvar::distance_inv::calc_gradients() +{ +} + + void colvar::distance_inv::apply_force(colvarvalue const &force) { if (!group1->noforce) diff --git a/lib/colvars/colvardeps.cpp b/lib/colvars/colvardeps.cpp index ac906e7be7..a058ad55c2 100644 --- a/lib/colvars/colvardeps.cpp +++ b/lib/colvars/colvardeps.cpp @@ -8,10 +8,16 @@ // Colvars repository at GitHub. +#include "colvarmodule.h" +#include "colvarproxy.h" #include "colvardeps.h" + colvardeps::colvardeps() - : time_step_factor (1) {} +{ + time_step_factor = 1; +} + colvardeps::~colvardeps() { size_t i; @@ -416,6 +422,9 @@ void colvardeps::init_cvb_requires() { init_feature(f_cvb_get_total_force, "obtain total force", f_type_dynamic); f_req_children(f_cvb_get_total_force, f_cv_total_force); + init_feature(f_cvb_output_acc_work, "output accumulated work", f_type_user); + f_req_self(f_cvb_output_acc_work, f_cvb_apply_force); + init_feature(f_cvb_history_dependent, "history-dependent", f_type_static); init_feature(f_cvb_time_dependent, "time-dependent", f_type_static); diff --git a/lib/colvars/colvardeps.h b/lib/colvars/colvardeps.h index bd892fbca8..940eefb01b 100644 --- a/lib/colvars/colvardeps.h +++ b/lib/colvars/colvardeps.h @@ -225,6 +225,8 @@ public: f_cvb_apply_force, /// \brief requires total forces f_cvb_get_total_force, + /// \brief whether this bias should record the accumulated work + f_cvb_output_acc_work, /// \brief depends on simulation history f_cvb_history_dependent, /// \brief depends on time diff --git a/lib/colvars/colvargrid.cpp b/lib/colvars/colvargrid.cpp index 9016e2c23a..1ac4aae133 100644 --- a/lib/colvars/colvargrid.cpp +++ b/lib/colvars/colvargrid.cpp @@ -14,6 +14,7 @@ #include "colvarcomp.h" #include "colvargrid.h" +#include colvar_grid_count::colvar_grid_count() : colvar_grid() @@ -22,43 +23,37 @@ colvar_grid_count::colvar_grid_count() } colvar_grid_count::colvar_grid_count(std::vector const &nx_i, - size_t const &def_count) + size_t const &def_count) : colvar_grid(nx_i, def_count, 1) {} colvar_grid_count::colvar_grid_count(std::vector &colvars, - size_t const &def_count) - : colvar_grid(colvars, def_count, 1) + size_t const &def_count, + bool margin) + : colvar_grid(colvars, def_count, 1, margin) {} colvar_grid_scalar::colvar_grid_scalar() - : colvar_grid(), samples(NULL), grad(NULL) + : colvar_grid(), samples(NULL) {} colvar_grid_scalar::colvar_grid_scalar(colvar_grid_scalar const &g) - : colvar_grid(g), samples(NULL), grad(NULL) + : colvar_grid(g), samples(NULL) { - grad = new cvm::real[nd]; } colvar_grid_scalar::colvar_grid_scalar(std::vector const &nx_i) - : colvar_grid(nx_i, 0.0, 1), samples(NULL), grad(NULL) + : colvar_grid(nx_i, 0.0, 1), samples(NULL) { - grad = new cvm::real[nd]; } colvar_grid_scalar::colvar_grid_scalar(std::vector &colvars, bool margin) - : colvar_grid(colvars, 0.0, 1, margin), samples(NULL), grad(NULL) + : colvar_grid(colvars, 0.0, 1, margin), samples(NULL) { - grad = new cvm::real[nd]; } colvar_grid_scalar::~colvar_grid_scalar() { - if (grad) { - delete [] grad; - grad = NULL; - } } cvm::real colvar_grid_scalar::maximum_value() const @@ -143,18 +138,18 @@ void colvar_grid_gradient::write_1D_integral(std::ostream &os) os << "# xi A(xi)\n"; - if ( cv.size() != 1 ) { + if (cv.size() != 1) { cvm::error("Cannot write integral for multi-dimensional gradient grids."); return; } integral = 0.0; - int_vals.push_back( 0.0 ); + int_vals.push_back(0.0); min = 0.0; // correction for periodic colvars, so that the PMF is periodic cvm::real corr; - if ( periodic[0] ) { + if (periodic[0]) { corr = average(); } else { corr = 0.0; @@ -171,7 +166,7 @@ void colvar_grid_gradient::write_1D_integral(std::ostream &os) } if ( integral < min ) min = integral; - int_vals.push_back( integral ); + int_vals.push_back(integral); } bin = 0.0; @@ -192,3 +187,670 @@ void colvar_grid_gradient::write_1D_integral(std::ostream &os) +integrate_potential::integrate_potential(std::vector &colvars, colvar_grid_gradient * gradients) + : colvar_grid_scalar(colvars, true), + gradients(gradients) +{ + // parent class colvar_grid_scalar is constructed with margin option set to true + // hence PMF grid is wider than gradient grid if non-PBC + + if (nd > 1) { + divergence.resize(nt); + + // Compute inverse of Laplacian diagonal for Jacobi preconditioning + // For now all code related to preconditioning is commented out + // until a method better than Jacobi is implemented +// cvm::log("Preparing inverse diagonal for preconditioning..."); +// inv_lap_diag.resize(nt); +// std::vector id(nt), lap_col(nt); +// for (int i = 0; i < nt; i++) { +// if (i % (nt / 100) == 0) +// cvm::log(cvm::to_str(i)); +// id[i] = 1.; +// atimes(id, lap_col); +// id[i] = 0.; +// inv_lap_diag[i] = 1. / lap_col[i]; +// } +// cvm::log("Done."); + } +} + + +int integrate_potential::integrate(const int itmax, const cvm::real &tol, cvm::real & err) +{ + int iter = 0; + + if (nd == 1) { + + cvm::real sum = 0.0; + cvm::real corr; + if ( periodic[0] ) { + corr = gradients->average(); // Enforce PBC by subtracting average gradient + } else { + corr = 0.0; + } + + std::vector ix; + // Iterate over valid indices in gradient grid + for (ix = new_index(); gradients->index_ok(ix); incr(ix)) { + set_value(ix, sum); + sum += (gradients->value_output(ix) - corr) * widths[0]; + } + if (index_ok(ix)) { + // This will happen if non-periodic: then PMF grid has one extra bin wrt gradient grid + set_value(ix, sum); + } + + } else if (nd <= 3) { + + nr_linbcg_sym(divergence, data, tol, itmax, iter, err); + cvm::log("Integrated in " + cvm::to_str(iter) + " steps, error: " + cvm::to_str(err)); + + } else { + cvm::error("Cannot integrate PMF in dimension > 3\n"); + } + + return iter; +} + + +void integrate_potential::set_div() +{ + if (nd == 1) return; + for (std::vector ix = new_index(); index_ok(ix); incr(ix)) { + update_div_local(ix); + } +} + + +void integrate_potential::update_div_neighbors(const std::vector &ix0) +{ + std::vector ix(ix0); + int i, j, k; + + // If not periodic, expanded grid ensures that neighbors of ix0 are valid grid points + if (nd == 1) { + return; + + } else if (nd == 2) { + + update_div_local(ix); + ix[0]++; wrap(ix); + update_div_local(ix); + ix[1]++; wrap(ix); + update_div_local(ix); + ix[0]--; wrap(ix); + update_div_local(ix); + + } else if (nd == 3) { + + for (i = 0; i<2; i++) { + ix[1] = ix0[1]; + for (j = 0; j<2; j++) { + ix[2] = ix0[2]; + for (k = 0; k<2; k++) { + wrap(ix); + update_div_local(ix); + ix[2]++; + } + ix[1]++; + } + ix[0]++; + } + } +} + +void integrate_potential::get_grad(cvm::real * g, std::vector &ix) +{ + size_t count, i; + bool edge = gradients->wrap_edge(ix); // Detect edge if non-PBC + + if (gradients->samples) { + count = gradients->samples->value(ix); + } else { + count = 1; + } + + if (!edge && count) { + cvm::real const *grad = &(gradients->value(ix)); + cvm::real const fact = 1.0 / count; + for ( i = 0; i &ix0) +{ + const int linear_index = address(ix0); + int i, j, k; + std::vector ix = ix0; + const cvm::real * g; + + if (nd == 2) { + // gradients at grid points surrounding the current scalar grid point + cvm::real g00[2], g01[2], g10[2], g11[2]; + + get_grad(g11, ix); + ix[0] = ix0[0] - 1; + get_grad(g01, ix); + ix[1] = ix0[1] - 1; + get_grad(g00, ix); + ix[0] = ix0[0]; + get_grad(g10, ix); + + divergence[linear_index] = ((g10[0]-g00[0] + g11[0]-g01[0]) / widths[0] + + (g01[1]-g00[1] + g11[1]-g10[1]) / widths[1]) * 0.5; + } else if (nd == 3) { + cvm::real gc[24]; // stores 3d gradients in 8 contiguous bins + int index = 0; + + ix[0] = ix0[0] - 1; + for (i = 0; i<2; i++) { + ix[1] = ix0[1] - 1; + for (j = 0; j<2; j++) { + ix[2] = ix0[2] - 1; + for (k = 0; k<2; k++) { + get_grad(gc + index, ix); + index += 3; + ix[2]++; + } + ix[1]++; + } + ix[0]++; + } + + divergence[linear_index] = + ((gc[3*4]-gc[0] + gc[3*5]-gc[3*1] + gc[3*6]-gc[3*2] + gc[3*7]-gc[3*3]) + / widths[0] + + (gc[3*2+1]-gc[0+1] + gc[3*3+1]-gc[3*1+1] + gc[3*6+1]-gc[3*4+1] + gc[3*7+1]-gc[3*5+1]) + / widths[1] + + (gc[3*1+2]-gc[0+2] + gc[3*3+2]-gc[3*2+2] + gc[3*5+2]-gc[3*4+2] + gc[3*7+2]-gc[3*6+2]) + / widths[2]) * 0.25; + } +} + + +/// Multiplication by sparse matrix representing Laplacian +/// NOTE: Laplacian must be symmetric for solving with CG +void integrate_potential::atimes(const std::vector &A, std::vector &LA) +{ + if (nd == 2) { + // DIMENSION 2 + + size_t index, index2; + int i, j; + cvm::real fact; + const cvm::real ffx = 1.0 / (widths[0] * widths[0]); + const cvm::real ffy = 1.0 / (widths[1] * widths[1]); + const int h = nx[1]; + const int w = nx[0]; + // offsets for 4 reference points of the Laplacian stencil + int xm = -h; + int xp = h; + int ym = -1; + int yp = 1; + + // NOTE on performance: this version is slightly sub-optimal because + // it contains two double loops on the core of the array (for x and y terms) + // The slightly faster version is in commit 0254cb5a2958cb2e135f268371c4b45fad34866b + // yet it is much uglier, and probably horrible to extend to dimension 3 + // All terms in the matrix are assigned (=) during the x loops, then updated (+=) + // with the y (and z) contributions + + + // All x components except on x edges + index = h; // Skip first column + + // Halve the term on y edges (if any) to preserve symmetry of the Laplacian matrix + // (Long Chen, Finite Difference Methods, UCI, 2017) + fact = periodic[1] ? 1.0 : 0.5; + + for (i=1; i &b, std::vector &x) +{ + for (size_t i=0; i &b, std::vector &x, const cvm::real &tol, + const int itmax, int &iter, cvm::real &err) +{ + cvm::real ak,akden,bk,bkden,bknum,bnrm; + const cvm::real EPS=1.0e-14; + int j; + std::vector p(nt), r(nt), z(nt); + + iter=0; + atimes(x,r); + for (j=0;j &colvars, - size_t const &def_count = 0); + size_t const &def_count = 0, + bool margin = false); /// Increment the counter at given position inline void incr_count(std::vector const &ix) @@ -1210,12 +1236,13 @@ public: int A0, A1, A2; std::vector ix = ix0; + // TODO this can be rewritten more concisely with wrap_edge() if (periodic[n]) { ix[n]--; wrap(ix); - A0 = data[address(ix)]; + A0 = value(ix); ix = ix0; ix[n]++; wrap(ix); - A1 = data[address(ix)]; + A1 = value(ix); if (A0 * A1 == 0) { return 0.; // can't handle empty bins } else { @@ -1224,10 +1251,10 @@ public: } } else if (ix[n] > 0 && ix[n] < nx[n]-1) { // not an edge ix[n]--; - A0 = data[address(ix)]; + A0 = value(ix); ix = ix0; ix[n]++; - A1 = data[address(ix)]; + A1 = value(ix); if (A0 * A1 == 0) { return 0.; // can't handle empty bins } else { @@ -1238,9 +1265,9 @@ public: // edge: use 2nd order derivative int increment = (ix[n] == 0 ? 1 : -1); // move right from left edge, or the other way around - A0 = data[address(ix)]; - ix[n] += increment; A1 = data[address(ix)]; - ix[n] += increment; A2 = data[address(ix)]; + A0 = value(ix); + ix[n] += increment; A1 = value(ix); + ix[n] += increment; A2 = value(ix); if (A0 * A1 * A2 == 0) { return 0.; // can't handle empty bins } else { @@ -1249,6 +1276,49 @@ public: } } } + + /// \brief Return the gradient of discrete count from finite differences + /// on the *same* grid for dimension n + inline cvm::real gradient_finite_diff(const std::vector &ix0, + int n = 0) + { + int A0, A1, A2; + std::vector ix = ix0; + + // FIXME this can be rewritten more concisely with wrap_edge() + if (periodic[n]) { + ix[n]--; wrap(ix); + A0 = value(ix); + ix = ix0; + ix[n]++; wrap(ix); + A1 = value(ix); + if (A0 * A1 == 0) { + return 0.; // can't handle empty bins + } else { + return cvm::real(A1 - A0) / (widths[n] * 2.); + } + } else if (ix[n] > 0 && ix[n] < nx[n]-1) { // not an edge + ix[n]--; + A0 = value(ix); + ix = ix0; + ix[n]++; + A1 = value(ix); + if (A0 * A1 == 0) { + return 0.; // can't handle empty bins + } else { + return cvm::real(A1 - A0) / (widths[n] * 2.); + } + } else { + // edge: use 2nd order derivative + int increment = (ix[n] == 0 ? 1 : -1); + // move right from left edge, or the other way around + A0 = value(ix); + ix[n] += increment; A1 = value(ix); + ix[n] += increment; A2 = value(ix); + return (-1.5 * cvm::real(A0) + 2. * cvm::real(A1) + - 0.5 * cvm::real(A2)) * increment / widths[n]; + } + } }; @@ -1289,27 +1359,57 @@ public: has_data = true; } - /// Return the gradient of the scalar field from finite differences - inline const cvm::real * gradient_finite_diff( const std::vector &ix0 ) + /// \brief Return the gradient of the scalar field from finite differences + /// Input coordinates are those of gradient grid, shifted wrt scalar grid + /// Should not be called on edges of scalar grid, provided the latter has margins + /// wrt gradient grid + inline void vector_gradient_finite_diff( const std::vector &ix0, std::vector &grad) { cvm::real A0, A1; std::vector ix; - if (nd != 2) { - cvm::error("Finite differences available in dimension 2 only."); - return grad; - } - for (unsigned int n = 0; n < nd; n++) { + size_t i, j, k, n; + + if (nd == 2) { + for (n = 0; n < 2; n++) { + ix = ix0; + A0 = value(ix); + ix[n]++; wrap(ix); + A1 = value(ix); + ix[1-n]++; wrap(ix); + A1 += value(ix); + ix[n]--; wrap(ix); + A0 += value(ix); + grad[n] = 0.5 * (A1 - A0) / widths[n]; + } + } else if (nd == 3) { + + cvm::real p[8]; // potential values within cube, indexed in binary (4 i + 2 j + k) ix = ix0; - A0 = data[address(ix)]; - ix[n]++; wrap(ix); - A1 = data[address(ix)]; - ix[1-n]++; wrap(ix); - A1 += data[address(ix)]; - ix[n]--; wrap(ix); - A0 += data[address(ix)]; - grad[n] = 0.5 * (A1 - A0) / widths[n]; + int index = 0; + for (i = 0; i<2; i++) { + ix[1] = ix0[1]; + for (j = 0; j<2; j++) { + ix[2] = ix0[2]; + for (k = 0; k<2; k++) { + wrap(ix); + p[index++] = value(ix); + ix[2]++; + } + ix[1]++; + } + ix[0]++; + } + + // The following would be easier to read using binary literals + // 100 101 110 111 000 001 010 011 + grad[0] = 0.25 * ((p[4] + p[5] + p[6] + p[7]) - (p[0] + p[1] + p[2] + p[3])) / widths[0]; + // 010 011 110 111 000 001 100 101 + grad[1] = 0.25 * ((p[2] + p[3] + p[6] + p[7]) - (p[0] + p[1] + p[4] + p[5])) / widths[0]; + // 001 011 101 111 000 010 100 110 + grad[2] = 0.25 * ((p[1] + p[3] + p[5] + p[7]) - (p[0] + p[2] + p[4] + p[6])) / widths[0]; + } else { + cvm::error("Finite differences available in dimension 2 and 3 only."); } - return grad; } /// \brief Return the value of the function at ix divided by its @@ -1373,10 +1473,6 @@ public: /// \brief Assuming that the map is a normalized probability density, /// calculates the entropy (uses widths if they are defined) cvm::real entropy() const; - -private: - // gradient - cvm::real * grad; }; @@ -1390,6 +1486,10 @@ public: /// should be divided colvar_grid_count *samples; + /// \brief Provide the floating point weights by which each binned value + /// should be divided (alternate to samples, only one should be non-null) + colvar_grid_scalar *weights; + /// Default constructor colvar_grid_gradient(); @@ -1403,6 +1503,29 @@ public: /// Constructor from a vector of colvars colvar_grid_gradient(std::vector &colvars); + /// \brief Get a vector with the binned value(s) indexed by ix, normalized if applicable + inline void vector_value(std::vector const &ix, std::vector &v) const + { + cvm::real const * p = &value(ix); + if (samples) { + int count = samples->value(ix); + if (count) { + cvm::real invcount = 1.0 / count; + for (size_t i = 0; i < mult; i++) { + v[i] = invcount * p[i]; + } + } else { + for (size_t i = 0; i < mult; i++) { + v[i] = 0.0; + } + } + } else { + for (size_t i = 0; i < mult; i++) { + v[i] = p[i]; + } + } + } + /// \brief Accumulate the value inline void acc_value(std::vector const &ix, std::vector const &values) { for (size_t imult = 0; imult < mult; imult++) { @@ -1412,23 +1535,25 @@ public: samples->incr_count(ix); } - /// \brief Accumulate the gradient - inline void acc_grad(std::vector const &ix, cvm::real const *grads) { + /// \brief Accumulate the gradient based on the force (i.e. sums the + /// opposite of the force) + inline void acc_force(std::vector const &ix, cvm::real const *forces) { for (size_t imult = 0; imult < mult; imult++) { - data[address(ix) + imult] += grads[imult]; + data[address(ix) + imult] -= forces[imult]; } if (samples) samples->incr_count(ix); } /// \brief Accumulate the gradient based on the force (i.e. sums the - /// opposite of the force) - inline void acc_force(std::vector const &ix, cvm::real const *forces) { + /// opposite of the force) with a non-integer weight + inline void acc_force_weighted(std::vector const &ix, + cvm::real const *forces, + cvm::real weight) { for (size_t imult = 0; imult < mult; imult++) { - data[address(ix) + imult] -= forces[imult]; + data[address(ix) + imult] -= forces[imult] * weight; } - if (samples) - samples->incr_count(ix); + weights->acc_value(ix, weight); } /// \brief Return the value of the function at ix divided by its @@ -1498,5 +1623,70 @@ public: }; + +/// Integrate (1D, 2D or 3D) gradients + +class integrate_potential : public colvar_grid_scalar +{ + public: + + integrate_potential(); + + virtual ~integrate_potential() + {} + + /// Constructor from a vector of colvars + gradient grid + integrate_potential (std::vector &colvars, colvar_grid_gradient * gradients); + + /// \brief Calculate potential from divergence (in 2D); return number of steps + int integrate (const int itmax, const cvm::real & tol, cvm::real & err); + + /// \brief Update matrix containing divergence and boundary conditions + /// based on new gradient point value, in neighboring bins + void update_div_neighbors(const std::vector &ix); + + /// \brief Set matrix containing divergence and boundary conditions + /// based on complete gradient grid + void set_div(); + + /// \brief Add constant to potential so that its minimum value is zero + /// Useful e.g. for output + inline void set_zero_minimum() { + add_constant(-1.0 * minimum_value()); + } + + protected: + + // Reference to gradient grid + colvar_grid_gradient *gradients; + + /// Array holding divergence + boundary terms (modified Neumann) if not periodic + std::vector divergence; + +// std::vector inv_lap_diag; // Inverse of the diagonal of the Laplacian; for conditioning + + /// \brief Update matrix containing divergence and boundary conditions + /// called by update_div_neighbors + void update_div_local(const std::vector &ix); + + /// Obtain the gradient vector at given location ix, if available + /// or zero if it is on the edge of the gradient grid + /// ix gets wrapped in PBC + void get_grad(cvm::real * g, std::vector &ix); + + /// \brief Solve linear system based on CG, valid for symmetric matrices only + void nr_linbcg_sym(const std::vector &b, std::vector &x, + const cvm::real &tol, const int itmax, int &iter, cvm::real &err); + + /// l2 norm of a vector + cvm::real l2norm(const std::vector &x); + + /// Multiplication by sparse matrix representing Lagrangian (or its transpose) + void atimes(const std::vector &x, std::vector &r); + +// /// Inversion of preconditioner matrix +// void asolve(const std::vector &b, std::vector &x); +}; + #endif diff --git a/lib/colvars/colvarmodule.cpp b/lib/colvars/colvarmodule.cpp index 200c2d6848..9898e2d5e8 100644 --- a/lib/colvars/colvarmodule.cpp +++ b/lib/colvars/colvarmodule.cpp @@ -24,6 +24,7 @@ #include "colvaratoms.h" #include "colvarcomp.h" + colvarmodule::colvarmodule(colvarproxy *proxy_in) { depth_s = 0; @@ -417,10 +418,10 @@ int colvarmodule::parse_biases(std::string const &conf) "Please ensure that their forces do not counteract each other.\n"); } - if (biases.size() || use_scripted_forces) { + if (num_biases() || use_scripted_forces) { cvm::log(cvm::line_marker); cvm::log("Collective variables biases initialized, "+ - cvm::to_str(biases.size())+" in total.\n"); + cvm::to_str(num_biases())+" in total.\n"); } else { if (!use_scripted_forces) { cvm::log("No collective variables biases were defined.\n"); @@ -431,12 +432,37 @@ int colvarmodule::parse_biases(std::string const &conf) } +int colvarmodule::num_variables() const +{ + return colvars.size(); +} + + +int colvarmodule::num_variables_feature(int feature_id) const +{ + size_t n = 0; + for (std::vector::const_iterator cvi = colvars.begin(); + cvi != colvars.end(); + cvi++) { + if ((*cvi)->is_enabled(feature_id)) { + n++; + } + } + return n; +} + + +int colvarmodule::num_biases() const +{ + return biases.size(); +} + + int colvarmodule::num_biases_feature(int feature_id) const { - colvarmodule *cv = cvm::main(); size_t n = 0; - for (std::vector::iterator bi = cv->biases.begin(); - bi != cv->biases.end(); + for (std::vector::const_iterator bi = biases.begin(); + bi != biases.end(); bi++) { if ((*bi)->is_enabled(feature_id)) { n++; @@ -448,10 +474,9 @@ int colvarmodule::num_biases_feature(int feature_id) const int colvarmodule::num_biases_type(std::string const &type) const { - colvarmodule *cv = cvm::main(); size_t n = 0; - for (std::vector::iterator bi = cv->biases.begin(); - bi != cv->biases.end(); + for (std::vector::const_iterator bi = biases.begin(); + bi != biases.end(); bi++) { if ((*bi)->bias_type == type) { n++; @@ -465,7 +490,7 @@ std::vector const colvarmodule::time_dependent_biases() const { size_t i; std::vector biases_names; - for (i = 0; i < biases.size(); i++) { + for (i = 0; i < num_biases(); i++) { if (biases[i]->is_enabled(colvardeps::f_cvb_apply_force) && biases[i]->is_enabled(colvardeps::f_cvb_active) && (biases[i]->is_enabled(colvardeps::f_cvb_history_dependent) || @@ -790,7 +815,7 @@ int colvarmodule::calc_biases() { // update the biases and communicate their forces to the collective // variables - if (cvm::debug() && biases.size()) + if (cvm::debug() && num_biases()) cvm::log("Updating collective variable biases.\n"); std::vector::iterator bi; @@ -852,7 +877,7 @@ int colvarmodule::update_colvar_forces() std::vector::iterator bi; // sum the forces from all biases for each collective variable - if (cvm::debug() && biases.size()) + if (cvm::debug() && num_biases()) cvm::log("Collecting forces from all biases.\n"); cvm::increase_depth(); for (bi = biases_active()->begin(); bi != biases_active()->end(); bi++) { @@ -1073,8 +1098,6 @@ int colvarmodule::reset() int colvarmodule::setup_input() { - if (this->size() == 0) return cvm::get_error(); - std::string restart_in_name(""); // read the restart configuration, if available @@ -1107,14 +1130,12 @@ int colvarmodule::setup_input() } } - return (cvm::get_error() ? COLVARS_ERROR : COLVARS_OK); + return cvm::get_error(); } int colvarmodule::setup_output() { - if (this->size() == 0) return cvm::get_error(); - int error_code = COLVARS_OK; // output state file (restart) @@ -1123,7 +1144,8 @@ int colvarmodule::setup_output() std::string(""); if (restart_out_name.size()) { - cvm::log("The restart output state file will be \""+restart_out_name+"\".\n"); + cvm::log("The restart output state file will be \""+ + restart_out_name+"\".\n"); } output_prefix() = proxy->output_prefix(); @@ -1154,7 +1176,7 @@ int colvarmodule::setup_output() set_error_bits(FILE_ERROR); } - return (cvm::get_error() ? COLVARS_ERROR : COLVARS_OK); + return cvm::get_error(); } @@ -1738,6 +1760,89 @@ int cvm::load_coords_xyz(char const *filename, } + +// Wrappers to proxy functions: these may go in the future + +cvm::real cvm::unit_angstrom() +{ + return proxy->unit_angstrom(); +} + + +cvm::real cvm::boltzmann() +{ + return proxy->boltzmann(); +} + + +cvm::real cvm::temperature() +{ + return proxy->temperature(); +} + + +cvm::real cvm::dt() +{ + return proxy->dt(); +} + + +void cvm::request_total_force() +{ + proxy->request_total_force(true); +} + +cvm::rvector cvm::position_distance(atom_pos const &pos1, + atom_pos const &pos2) +{ + return proxy->position_distance(pos1, pos2); +} + +cvm::real cvm::position_dist2(cvm::atom_pos const &pos1, + cvm::atom_pos const &pos2) +{ + return proxy->position_dist2(pos1, pos2); +} + +cvm::real cvm::rand_gaussian(void) +{ + return proxy->rand_gaussian(); +} + + + +bool cvm::replica_enabled() +{ + return proxy->replica_enabled(); +} + +int cvm::replica_index() +{ + return proxy->replica_index(); +} + +int cvm::replica_num() +{ + return proxy->replica_num(); +} + +void cvm::replica_comm_barrier() +{ + return proxy->replica_comm_barrier(); +} + +int cvm::replica_comm_recv(char* msg_data, int buf_len, int src_rep) +{ + return proxy->replica_comm_recv(msg_data,buf_len,src_rep); +} + +int cvm::replica_comm_send(char* msg_data, int msg_len, int dest_rep) +{ + return proxy->replica_comm_send(msg_data,msg_len,dest_rep); +} + + + // shared pointer to the proxy object colvarproxy *colvarmodule::proxy = NULL; diff --git a/lib/colvars/colvarmodule.h b/lib/colvars/colvarmodule.h index 14e5d56701..64a98b77a0 100644 --- a/lib/colvars/colvarmodule.h +++ b/lib/colvars/colvarmodule.h @@ -39,16 +39,14 @@ You can browse the class hierarchy or the list of source files. #define FILE_ERROR (1<<4) #define MEMORY_ERROR (1<<5) #define FATAL_ERROR (1<<6) // Should be set, or not, together with other bits -#define DELETE_COLVARS (1<<7) // Instruct the caller to delete cvm +//#define DELETE_COLVARS (1<<7) // Instruct the caller to delete cvm #define COLVARS_NO_SUCH_FRAME (1<<8) // Cannot load the requested frame #include #include -#include -#include -#include #include -#include +#include +#include #include #include @@ -84,12 +82,18 @@ public: /// Defining an abstract real number allows to switch precision typedef double real; - /// Override std::pow with a product for n positive integer - static inline real integer_power(real x, int n) + /// Override std::pow with a product for n integer + static inline real integer_power(real const &x, int const n) { - real result = 1.0; - for (int i = 0; i < n; i++) result *= x; - return result; + // Original code: math_special.h in LAMMPS + double yy, ww; + if (x == 0.0) return 0.0; + int nn = (n > 0) ? n : -n; + ww = x; + for (yy = 1.0; nn != 0; nn >>= 1, ww *=ww) { + if (nn & 1) yy *= ww; + } + return (n > 0) ? yy : 1.0/yy; } /// Residue identifier @@ -301,13 +305,23 @@ private: public: + /// Return how many variables are defined + int num_variables() const; + + /// Return how many variables have this feature enabled + int num_variables_feature(int feature_id) const; + + /// Return how many biases are defined + int num_biases() const; + /// Return how many biases have this feature enabled int num_biases_feature(int feature_id) const; - /// Return how many biases are defined with this type + /// Return how many biases of this type are defined int num_biases_type(std::string const &type) const; - /// Return the names of time-dependent biases with forces enabled + /// Return the names of time-dependent biases with forces enabled (ABF, + /// metadynamics, etc) std::vector const time_dependent_biases() const; private: @@ -602,16 +616,14 @@ public: typedef colvarmodule cvm; -#include "colvartypes.h" - std::ostream & operator << (std::ostream &os, cvm::rvector const &v); std::istream & operator >> (std::istream &is, cvm::rvector &v); template std::string cvm::to_str(T const &x, - size_t const &width, - size_t const &prec) { + size_t const &width, + size_t const &prec) { std::ostringstream os; if (width) os.width(width); if (prec) { @@ -622,9 +634,10 @@ template std::string cvm::to_str(T const &x, return os.str(); } + template std::string cvm::to_str(std::vector const &x, - size_t const &width, - size_t const &prec) { + size_t const &width, + size_t const &prec) { if (!x.size()) return std::string(""); std::ostringstream os; if (prec) { @@ -645,70 +658,4 @@ template std::string cvm::to_str(std::vector const &x, } -#include "colvarproxy.h" - - -inline cvm::real cvm::unit_angstrom() -{ - return proxy->unit_angstrom(); -} - -inline cvm::real cvm::boltzmann() -{ - return proxy->boltzmann(); -} - -inline cvm::real cvm::temperature() -{ - return proxy->temperature(); -} - -inline cvm::real cvm::dt() -{ - return proxy->dt(); -} - -// Replica exchange commands -inline bool cvm::replica_enabled() { - return proxy->replica_enabled(); -} -inline int cvm::replica_index() { - return proxy->replica_index(); -} -inline int cvm::replica_num() { - return proxy->replica_num(); -} -inline void cvm::replica_comm_barrier() { - return proxy->replica_comm_barrier(); -} -inline int cvm::replica_comm_recv(char* msg_data, int buf_len, int src_rep) { - return proxy->replica_comm_recv(msg_data,buf_len,src_rep); -} -inline int cvm::replica_comm_send(char* msg_data, int msg_len, int dest_rep) { - return proxy->replica_comm_send(msg_data,msg_len,dest_rep); -} - - -inline void cvm::request_total_force() -{ - proxy->request_total_force(true); -} - -inline cvm::rvector cvm::position_distance(atom_pos const &pos1, - atom_pos const &pos2) -{ - return proxy->position_distance(pos1, pos2); -} - -inline cvm::real cvm::position_dist2(cvm::atom_pos const &pos1, - cvm::atom_pos const &pos2) -{ - return proxy->position_dist2(pos1, pos2); -} - -inline cvm::real cvm::rand_gaussian(void) -{ - return proxy->rand_gaussian(); -} - #endif diff --git a/lib/colvars/colvarparse.cpp b/lib/colvars/colvarparse.cpp index 9f333b7b76..43c8c69c04 100644 --- a/lib/colvars/colvarparse.cpp +++ b/lib/colvars/colvarparse.cpp @@ -553,7 +553,8 @@ bool colvarparse::key_lookup(std::string const &conf, size_t *save_pos) { if (cvm::debug()) { - cvm::log("Looking for the keyword \""+std::string(key_in)+"\" and its value.\n"); + cvm::log("Looking for the keyword \""+std::string(key_in)+ + "\" and its value.\n"); } // add this keyword to the register (in its camelCase version) diff --git a/lib/colvars/colvarproxy.cpp b/lib/colvars/colvarproxy.cpp index 8160144c6b..8767d5f459 100644 --- a/lib/colvars/colvarproxy.cpp +++ b/lib/colvars/colvarproxy.cpp @@ -14,6 +14,11 @@ #include #endif +#if defined(NAMD_TCL) || defined(VMDTCL) +#define COLVARS_TCL +#include +#endif + #include "colvarmodule.h" #include "colvarproxy.h" #include "colvarscript.h" @@ -420,8 +425,10 @@ colvarproxy_script::colvarproxy_script() colvarproxy_script::~colvarproxy_script() {} -char *colvarproxy_script::script_obj_to_str(unsigned char *obj) +char const *colvarproxy_script::script_obj_to_str(unsigned char *obj) { + cvm::error("Error: trying to print a script object without a scripting " + "language interface.\n", BUG_ERROR); return reinterpret_cast(obj); } @@ -451,6 +458,140 @@ int colvarproxy_script::run_colvar_gradient_callback( +colvarproxy_tcl::colvarproxy_tcl() +{ + _tcl_interp = NULL; +} + + +colvarproxy_tcl::~colvarproxy_tcl() +{ +} + + +void colvarproxy_tcl::init_tcl_pointers() +{ + cvm::error("Error: Tcl support is currently unavailable " + "outside NAMD or VMD.\n", COLVARS_NOT_IMPLEMENTED); +} + + +char const *colvarproxy_tcl::tcl_obj_to_str(unsigned char *obj) +{ +#if defined(COLVARS_TCL) + return Tcl_GetString(reinterpret_cast(obj)); +#else + return NULL; +#endif +} + + +int colvarproxy_tcl::tcl_run_force_callback() +{ +#if defined(COLVARS_TCL) + Tcl_Interp *const tcl_interp = reinterpret_cast(_tcl_interp); + std::string cmd = std::string("calc_colvar_forces ") + + cvm::to_str(cvm::step_absolute()); + int err = Tcl_Eval(tcl_interp, cmd.c_str()); + if (err != TCL_OK) { + cvm::log(std::string("Error while executing calc_colvar_forces:\n")); + cvm::error(Tcl_GetStringResult(tcl_interp)); + return COLVARS_ERROR; + } + return cvm::get_error(); +#else + return COLVARS_NOT_IMPLEMENTED; +#endif +} + + +int colvarproxy_tcl::tcl_run_colvar_callback( + std::string const &name, + std::vector const &cvc_values, + colvarvalue &value) +{ +#if defined(COLVARS_TCL) + + Tcl_Interp *const tcl_interp = reinterpret_cast(_tcl_interp); + size_t i; + std::string cmd = std::string("calc_") + name; + for (i = 0; i < cvc_values.size(); i++) { + cmd += std::string(" {") + (*(cvc_values[i])).to_simple_string() + + std::string("}"); + } + int err = Tcl_Eval(tcl_interp, cmd.c_str()); + const char *result = Tcl_GetStringResult(tcl_interp); + if (err != TCL_OK) { + return cvm::error(std::string("Error while executing ") + + cmd + std::string(":\n") + + std::string(Tcl_GetStringResult(tcl_interp)), COLVARS_ERROR); + } + std::istringstream is(result); + if (value.from_simple_string(is.str()) != COLVARS_OK) { + cvm::log("Error parsing colvar value from script:"); + cvm::error(result); + return COLVARS_ERROR; + } + return cvm::get_error(); + +#else + + return COLVARS_NOT_IMPLEMENTED; + +#endif +} + + +int colvarproxy_tcl::tcl_run_colvar_gradient_callback( + std::string const &name, + std::vector const &cvc_values, + std::vector > &gradient) +{ +#if defined(COLVARS_TCL) + + Tcl_Interp *const tcl_interp = reinterpret_cast(_tcl_interp); + size_t i; + std::string cmd = std::string("calc_") + name + "_gradient"; + for (i = 0; i < cvc_values.size(); i++) { + cmd += std::string(" {") + (*(cvc_values[i])).to_simple_string() + + std::string("}"); + } + int err = Tcl_Eval(tcl_interp, cmd.c_str()); + if (err != TCL_OK) { + return cvm::error(std::string("Error while executing ") + + cmd + std::string(":\n") + + std::string(Tcl_GetStringResult(tcl_interp)), COLVARS_ERROR); + } + Tcl_Obj **list; + int n; + Tcl_ListObjGetElements(tcl_interp, Tcl_GetObjResult(tcl_interp), + &n, &list); + if (n != int(gradient.size())) { + cvm::error("Error parsing list of gradient values from script: found " + + cvm::to_str(n) + " values instead of " + + cvm::to_str(gradient.size())); + return COLVARS_ERROR; + } + for (i = 0; i < gradient.size(); i++) { + std::istringstream is(Tcl_GetString(list[i])); + if (gradient[i].from_simple_string(is.str()) != COLVARS_OK) { + cvm::log("Gradient matrix size: " + cvm::to_str(gradient[i].size())); + cvm::log("Gradient string: " + cvm::to_str(Tcl_GetString(list[i]))); + cvm::error("Error parsing gradient value from script", COLVARS_ERROR); + return COLVARS_ERROR; + } + } + + return cvm::get_error(); + +#else + + return COLVARS_NOT_IMPLEMENTED; + +#endif +} + + colvarproxy_io::colvarproxy_io() {} @@ -541,6 +682,7 @@ colvarproxy::colvarproxy() { colvars = NULL; b_simulation_running = true; + b_delete_requested = false; } @@ -556,6 +698,14 @@ int colvarproxy::reset() } +int colvarproxy::request_deletion() +{ + return cvm::error("Error: \"delete\" command is only available in VMD; " + "please use \"reset\" instead.\n", + COLVARS_NOT_IMPLEMENTED); +} + + int colvarproxy::setup() { return COLVARS_OK; @@ -579,13 +729,3 @@ size_t colvarproxy::restart_frequency() return 0; } - - - - - - - - - - diff --git a/lib/colvars/colvarproxy.h b/lib/colvars/colvarproxy.h index e51ddfbe3b..bf29048270 100644 --- a/lib/colvars/colvarproxy.h +++ b/lib/colvars/colvarproxy.h @@ -415,7 +415,7 @@ public: }; -/// Method for scripting language interface (Tcl or Python) +/// Methods for scripting language interface (Tcl or Python) class colvarproxy_script { public: @@ -427,7 +427,7 @@ public: virtual ~colvarproxy_script(); /// Convert a script object (Tcl or Python call argument) to a C string - virtual char *script_obj_to_str(unsigned char *obj); + virtual char const *script_obj_to_str(unsigned char *obj); /// Pointer to the scripting interface object /// (does not need to be allocated in a new interface) @@ -454,6 +454,46 @@ public: }; +/// Methods for using Tcl within Colvars +class colvarproxy_tcl { + +public: + + /// Constructor + colvarproxy_tcl(); + + /// Destructor + virtual ~colvarproxy_tcl(); + + /// Is Tcl available? (trigger initialization if needed) + int tcl_available(); + + /// Tcl implementation of script_obj_to_str() + char const *tcl_obj_to_str(unsigned char *obj); + + /// Run a user-defined colvar forces script + int tcl_run_force_callback(); + + int tcl_run_colvar_callback( + std::string const &name, + std::vector const &cvcs, + colvarvalue &value); + + int tcl_run_colvar_gradient_callback( + std::string const &name, + std::vector const &cvcs, + std::vector > &gradient); + +protected: + + /// Pointer to Tcl interpreter object + void *_tcl_interp; + + /// Set Tcl pointers + virtual void init_tcl_pointers(); +}; + + /// Methods for data input/output class colvarproxy_io { @@ -540,6 +580,7 @@ class colvarproxy public colvarproxy_smp, public colvarproxy_replicas, public colvarproxy_script, + public colvarproxy_tcl, public colvarproxy_io { @@ -554,6 +595,15 @@ public: /// Destructor virtual ~colvarproxy(); + /// Request deallocation of the module (currently only implemented by VMD) + virtual int request_deletion(); + + /// Whether deallocation was requested + inline bool delete_requested() + { + return b_delete_requested; + } + /// \brief Reset proxy state, e.g. requested atoms virtual int reset(); @@ -591,6 +641,9 @@ protected: /// Whether a simulation is running (warn against irrecovarable errors) bool b_simulation_running; + /// Whether the entire module should be deallocated by the host engine + bool b_delete_requested; + }; diff --git a/lib/colvars/colvars_version.h b/lib/colvars/colvars_version.h index a92a776f8a..dc4b8bd07e 100644 --- a/lib/colvars/colvars_version.h +++ b/lib/colvars/colvars_version.h @@ -1,5 +1,5 @@ #ifndef COLVARS_VERSION -#define COLVARS_VERSION "2017-10-20" +#define COLVARS_VERSION "2018-01-17" // This file is part of the Collective Variables module (Colvars). // The original version of Colvars and its updates are located at: // https://github.com/colvars/colvars diff --git a/lib/colvars/colvarscript.cpp b/lib/colvars/colvarscript.cpp index 9570acd832..0977496b9e 100644 --- a/lib/colvars/colvarscript.cpp +++ b/lib/colvars/colvarscript.cpp @@ -74,7 +74,9 @@ int colvarscript::run(int objc, unsigned char *const objv[]) } if (objc < 2) { - return exec_command(cv_help, NULL, objc, objv); + set_str_result("No commands given: use \"cv help\" " + "for a list of commands."); + return COLVARSCRIPT_ERROR; } std::string const cmd(obj_to_str(objv[1])); @@ -123,8 +125,7 @@ int colvarscript::run(int objc, unsigned char *const objv[]) if (cmd == "delete") { // Note: the delete bit may be ignored by some backends // it is mostly useful in VMD - colvars->set_error_bits(DELETE_COLVARS); - return COLVARS_OK; + return proxy->request_deletion(); } if (cmd == "update") { @@ -272,6 +273,11 @@ int colvarscript::proc_colvar(colvar *cv, int objc, unsigned char *const objv[]) return COLVARS_OK; } + if (subcmd == "run_ave") { + result = (cv->run_ave()).to_simple_string(); + return COLVARS_OK; + } + if (subcmd == "width") { result = cvm::to_str(cv->width, 0, cvm::cv_prec); return COLVARS_OK; diff --git a/src/USER-COLVARS/colvarproxy_lammps_version.h b/src/USER-COLVARS/colvarproxy_lammps_version.h index 45ecea867f..79f77dad4e 100644 --- a/src/USER-COLVARS/colvarproxy_lammps_version.h +++ b/src/USER-COLVARS/colvarproxy_lammps_version.h @@ -1,5 +1,5 @@ #ifndef COLVARPROXY_VERSION -#define COLVARPROXY_VERSION "2017-10-20" +#define COLVARPROXY_VERSION "2017-12-01" // This file is part of the Collective Variables module (Colvars). // The original version of Colvars and its updates are located at: // https://github.com/colvars/colvars -- GitLab From 4a875dc67df5ce640eed198f9ca7de25c74e3a2f Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Fri, 23 Feb 2018 09:01:34 -0700 Subject: [PATCH 097/134] Workaround for compiler bug in gcc v4.9.3, manifest in KOKKOS SNAP --- src/SNAP/pair_snap.h | 9 ++++++--- 1 file changed, 6 insertions(+), 3 deletions(-) diff --git a/src/SNAP/pair_snap.h b/src/SNAP/pair_snap.h index 9d330f0d6f..e0d7c45063 100644 --- a/src/SNAP/pair_snap.h +++ b/src/SNAP/pair_snap.h @@ -37,8 +37,11 @@ public: virtual double init_one(int, int); virtual double memory_usage(); + double rcutfac, quadraticflag; // declared public to workaround gcc 4.9 + int ncoeff; // compiler bug, manifest in KOKKOS package + protected: - int ncoeff, ncoeffq, ncoeffall; + int ncoeffq, ncoeffall; double **bvec, ***dbvec; class SNA** sna; int nmax; @@ -97,8 +100,8 @@ protected: double *wjelem; // elements weights double **coeffelem; // element bispectrum coefficients int *map; // mapping from atom types to elements - int twojmax, diagonalstyle, switchflag, bzeroflag, quadraticflag; - double rcutfac, rfac0, rmin0, wj1, wj2; + int twojmax, diagonalstyle, switchflag, bzeroflag; + double rfac0, rmin0, wj1, wj2; int rcutfacflag, twojmaxflag; // flags for required parameters }; -- GitLab From bba4bd148985896dde1096e4a7d1c0ad726fde8f Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 23 Feb 2018 18:02:05 -0500 Subject: [PATCH 098/134] support offsets for molecule IDs (if available) in read_data similar to atomIDs suggested by felipe perez in https://sourceforge.net/p/lammps/mailman/message/36236631/ --- doc/src/read_data.txt | 35 +++++++++++++++++++++-------------- src/atom.cpp | 5 +++-- src/atom.h | 2 +- src/read_data.cpp | 28 +++++++++++++++++++++------- src/read_data.h | 2 +- 5 files changed, 47 insertions(+), 25 deletions(-) diff --git a/doc/src/read_data.txt b/doc/src/read_data.txt index 4ea60163b2..fd297e36c1 100644 --- a/doc/src/read_data.txt +++ b/doc/src/read_data.txt @@ -15,10 +15,11 @@ read_data file keyword args ... :pre file = name of data file to read in :ulb,l zero or more keyword/arg pairs may be appended :l keyword = {add} or {offset} or {shift} or {extra/atom/types} or {extra/bond/types} or {extra/angle/types} or {extra/dihedral/types} or {extra/improper/types} or {extra/bond/per/atom} or {extra/angle/per/atom} or {extra/dihedral/per/atom} or {extra/improper/per/atom} or {group} or {nocoeff} or {fix} :l - {add} arg = {append} or {Nstart} or {merge} - append = add new atoms with IDs appended to current IDs - Nstart = add new atoms with IDs starting with Nstart - merge = add new atoms with their IDs unchanged + {add} arg = {append} or {IDoffset} or {IDoffset MOLoffset} or {merge} + append = add new atoms with atom IDs appended to current IDs + IDoffset = add new atoms with atom IDs having IDoffset added + MOLoffset = add new atoms with molecule IDs having MOLoffset added (only when molecule IDs are enabled) + merge = add new atoms with their atom IDs (and molecule IDs) unchanged {offset} args = toff boff aoff doff ioff toff = offset to add to atom types boff = offset to add to bond types @@ -120,20 +121,26 @@ boundary, then the atoms may become far apart if the box size grows. This will separate the atoms in the bond, which can lead to "lost" bond atoms or bad dynamics. -The three choices for the {add} argument affect how the IDs of atoms -in the data file are treated. If {append} is specified, atoms in the -data file are added to the current system, with their atom IDs reset -so that an atomID = M in the data file becomes atomID = N+M, where N -is the largest atom ID in the current system. This rule is applied to -all occurrences of atom IDs in the data file, e.g. in the Velocity or -Bonds section. If {Nstart} is specified, then {Nstart} is a numeric -value is given, e.g. 1000, so that an atomID = M in the data file -becomes atomID = 1000+M. If {merge} is specified, the data file atoms +The three choices for the {add} argument affect how the atom IDs and +molecule IDs of atoms in the data file are treated. If {append} is +specified, atoms in the data file are added to the current system, +with their atom IDs reset so that an atomID = M in the data file +becomes atomID = N+M, where N is the largest atom ID in the current +system. This rule is applied to all occurrences of atom IDs in the +data file, e.g. in the Velocity or Bonds section. This is also done +for molecule IDs, if the atom style does support molecule IDs or +they are enabled via fix property/atom. If {IDoffset} is specified, +then {IDoffset} is a numeric value is given, e.g. 1000, so that an +atomID = M in the data file becomes atomID = 1000+M. For systems +with enabled molecule IDs, another numerical argument {MOLoffset} +is required representing the equivalent offset for molecule IDs. +If {merge} is specified, the data file atoms are added to the current system without changing their IDs. They are assumed to merge (without duplication) with the currently defined atoms. It is up to you to insure there are no multiply defined atom IDs, as LAMMPS only performs an incomplete check that this is the case -by insuring the resulting max atomID >= the number of atoms. +by insuring the resulting max atomID >= the number of atoms. For +molecule IDs, there is no check done at all. The {offset} and {shift} keywords can only be used if the {add} keyword is also specified. diff --git a/src/atom.cpp b/src/atom.cpp index 3fa470efd5..fa86046d23 100644 --- a/src/atom.cpp +++ b/src/atom.cpp @@ -822,8 +822,8 @@ void Atom::deallocate_topology() call style-specific routine to parse line ------------------------------------------------------------------------- */ -void Atom::data_atoms(int n, char *buf, tagint id_offset, int type_offset, - int shiftflag, double *shift) +void Atom::data_atoms(int n, char *buf, tagint id_offset, tagint mol_offset, + int type_offset, int shiftflag, double *shift) { int m,xptr,iptr; imageint imagedata; @@ -948,6 +948,7 @@ void Atom::data_atoms(int n, char *buf, tagint id_offset, int type_offset, coord[2] >= sublo[2] && coord[2] < subhi[2]) { avec->data_atom(xdata,imagedata,values); if (id_offset) tag[nlocal-1] += id_offset; + if (mol_offset) molecule[nlocal-1] += mol_offset; if (type_offset) { type[nlocal-1] += type_offset; if (type[nlocal-1] > ntypes) diff --git a/src/atom.h b/src/atom.h index 007142a1c0..62c2d64ca7 100644 --- a/src/atom.h +++ b/src/atom.h @@ -229,7 +229,7 @@ class Atom : protected Pointers { void deallocate_topology(); - void data_atoms(int, char *, tagint, int, int, double *); + void data_atoms(int, char *, tagint, tagint, int, int, double *); void data_vels(int, char *, tagint); void data_bonds(int, char *, int *, tagint, int); void data_angles(int, char *, int *, tagint, int); diff --git a/src/read_data.cpp b/src/read_data.cpp index b1a42608c0..3b93098a6e 100644 --- a/src/read_data.cpp +++ b/src/read_data.cpp @@ -124,7 +124,7 @@ void ReadData::command(int narg, char **arg) addflag = NONE; coeffflag = 1; - id_offset = 0; + id_offset = mol_offset = 0; offsetflag = shiftflag = 0; toffset = boffset = aoffset = doffset = ioffset = 0; shift[0] = shift[1] = shift[2] = 0.0; @@ -145,11 +145,21 @@ void ReadData::command(int narg, char **arg) if (strcmp(arg[iarg+1],"append") == 0) addflag = APPEND; else if (strcmp(arg[iarg+1],"merge") == 0) addflag = MERGE; else { + if (atom->molecule_flag && (iarg+3 > narg)) + error->all(FLERR,"Illegal read_data command"); addflag = VALUE; bigint offset = force->bnumeric(FLERR,arg[iarg+1]); if (offset > MAXTAGINT) - error->all(FLERR,"Read data add offset is too big"); + error->all(FLERR,"Read data add atomID offset is too big"); id_offset = offset; + + if (atom->molecule_flag) { + offset = force->bnumeric(FLERR,arg[iarg+2]); + if (offset > MAXTAGINT) + error->all(FLERR,"Read data add molID offset is too big"); + mol_offset = offset; + iarg++; + } } iarg += 2; } else if (strcmp(arg[iarg],"offset") == 0) { @@ -310,14 +320,18 @@ void ReadData::command(int narg, char **arg) update->ntimestep = 0; } - // compute atomID offset for addflag = MERGE + // compute atomID and optionally moleculeID offset for addflag = APPEND if (addflag == APPEND) { tagint *tag = atom->tag; + tagint *molecule = atom->molecule; int nlocal = atom->nlocal; - tagint max = 0; - for (int i = 0; i < nlocal; i++) max = MAX(max,tag[i]); - MPI_Allreduce(&max,&id_offset,1,MPI_LMP_TAGINT,MPI_MAX,world); + tagint maxid = 0, maxmol = 0; + for (int i = 0; i < nlocal; i++) maxid = MAX(maxid,tag[i]); + if (atom->molecule_flag) + for (int i = 0; i < nlocal; i++) maxmol = MAX(maxmol,molecule[i]); + MPI_Allreduce(&maxid,&id_offset,1,MPI_LMP_TAGINT,MPI_MAX,world); + MPI_Allreduce(&maxmol,&mol_offset,1,MPI_LMP_TAGINT,MPI_MAX,world); } // set up pointer to hold original styles while we replace them with "zero" @@ -1137,7 +1151,7 @@ void ReadData::atoms() nchunk = MIN(natoms-nread,CHUNK); eof = comm->read_lines_from_file(fp,nchunk,MAXLINE,buffer); if (eof) error->all(FLERR,"Unexpected end of data file"); - atom->data_atoms(nchunk,buffer,id_offset,toffset,shiftflag,shift); + atom->data_atoms(nchunk,buffer,id_offset,mol_offset,toffset,shiftflag,shift); nread += nchunk; } diff --git a/src/read_data.h b/src/read_data.h index 730229c722..b85ed67dcd 100644 --- a/src/read_data.h +++ b/src/read_data.h @@ -39,7 +39,7 @@ class ReadData : protected Pointers { int narg,maxarg; char argoffset1[8],argoffset2[8]; - bigint id_offset; + bigint id_offset, mol_offset; int nlocal_previous; bigint natoms; -- GitLab From fb6e7e8aeaa88592b838b2fe60d72fa23724dcd2 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 24 Feb 2018 16:41:10 +0100 Subject: [PATCH 099/134] add sanity checks for ring communication we do not call memcpy() unless nbytes != 0 and source/target pointer is not NULL we error out on illegal combinations of nbytes and inbuf/outbuf --- src/comm.cpp | 16 +++++++++++++--- 1 file changed, 13 insertions(+), 3 deletions(-) diff --git a/src/comm.cpp b/src/comm.cpp index 88edf98ca6..9fae8347e0 100644 --- a/src/comm.cpp +++ b/src/comm.cpp @@ -696,10 +696,15 @@ void Comm::ring(int n, int nper, void *inbuf, int messtag, if (maxbytes == 0) return; + // sanity check 1 + + if ((nbytes > 0) && inbuf == NULL) + error->one(FLERR,"Cannot put data on ring from NULL pointer"); + char *buf,*bufcopy; memory->create(buf,maxbytes,"comm:buf"); memory->create(bufcopy,maxbytes,"comm:bufcopy"); - memcpy(buf,inbuf,nbytes); + if (nbytes && inbuf) memcpy(buf,inbuf,nbytes); int next = me + 1; int prev = me - 1; @@ -712,12 +717,17 @@ void Comm::ring(int n, int nper, void *inbuf, int messtag, MPI_Send(buf,nbytes,MPI_CHAR,next,messtag,world); MPI_Wait(&request,&status); MPI_Get_count(&status,MPI_CHAR,&nbytes); - memcpy(buf,bufcopy,nbytes); + if (nbytes) memcpy(buf,bufcopy,nbytes); } if (self || loop < nprocs-1) callback(nbytes/nper,buf,ptr); } - if (outbuf) memcpy(outbuf,buf,nbytes); + // sanity check 2 + + if ((nbytes > 0) && outbuf == NULL) + error->one(FLERR,"Cannot put data from ring to NULL pointer"); + + if (nbytes && outbuf) memcpy(outbuf,buf,nbytes); memory->destroy(buf); memory->destroy(bufcopy); -- GitLab From 948f4783aadcf4d628099d88a6b608642a36c592 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 24 Feb 2018 17:17:45 +0100 Subject: [PATCH 100/134] ring communication *is* called with outbut set to NULL, so don't error out on that. --- src/comm.cpp | 7 +------ 1 file changed, 1 insertion(+), 6 deletions(-) diff --git a/src/comm.cpp b/src/comm.cpp index 9fae8347e0..d997c2914f 100644 --- a/src/comm.cpp +++ b/src/comm.cpp @@ -696,7 +696,7 @@ void Comm::ring(int n, int nper, void *inbuf, int messtag, if (maxbytes == 0) return; - // sanity check 1 + // sanity check if ((nbytes > 0) && inbuf == NULL) error->one(FLERR,"Cannot put data on ring from NULL pointer"); @@ -722,11 +722,6 @@ void Comm::ring(int n, int nper, void *inbuf, int messtag, if (self || loop < nprocs-1) callback(nbytes/nper,buf,ptr); } - // sanity check 2 - - if ((nbytes > 0) && outbuf == NULL) - error->one(FLERR,"Cannot put data from ring to NULL pointer"); - if (nbytes && outbuf) memcpy(outbuf,buf,nbytes); memory->destroy(buf); -- GitLab From 5fb2979da73ff9e1e06c55b8793d46185e5cb0a6 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 24 Feb 2018 13:50:42 -0500 Subject: [PATCH 101/134] allow dynamic groups for some standard walls interacting with point particles --- src/fix_wall_harmonic.cpp | 5 ++++- src/fix_wall_lj1043.cpp | 5 ++++- src/fix_wall_lj126.cpp | 5 ++++- src/fix_wall_lj93.cpp | 5 ++++- src/fix_wall_reflect.cpp | 2 ++ src/fix_wall_region.cpp | 2 ++ 6 files changed, 20 insertions(+), 4 deletions(-) diff --git a/src/fix_wall_harmonic.cpp b/src/fix_wall_harmonic.cpp index f91295d469..20d5dbebd4 100644 --- a/src/fix_wall_harmonic.cpp +++ b/src/fix_wall_harmonic.cpp @@ -22,7 +22,10 @@ using namespace FixConst; /* ---------------------------------------------------------------------- */ FixWallHarmonic::FixWallHarmonic(LAMMPS *lmp, int narg, char **arg) : - FixWall(lmp, narg, arg) {} + FixWall(lmp, narg, arg) +{ + dynamic_group_allow = 1; +} /* ---------------------------------------------------------------------- interaction of all particles in group with a wall diff --git a/src/fix_wall_lj1043.cpp b/src/fix_wall_lj1043.cpp index e8e706ed5e..064a5a8d60 100644 --- a/src/fix_wall_lj1043.cpp +++ b/src/fix_wall_lj1043.cpp @@ -26,7 +26,10 @@ using namespace MathConst; /* ---------------------------------------------------------------------- */ FixWallLJ1043::FixWallLJ1043(LAMMPS *lmp, int narg, char **arg) : - FixWall(lmp, narg, arg) {} + FixWall(lmp, narg, arg) +{ + dynamic_group_allow = 1; +} /* ---------------------------------------------------------------------- */ diff --git a/src/fix_wall_lj126.cpp b/src/fix_wall_lj126.cpp index 22199fed5b..f556952ab3 100644 --- a/src/fix_wall_lj126.cpp +++ b/src/fix_wall_lj126.cpp @@ -22,7 +22,10 @@ using namespace FixConst; /* ---------------------------------------------------------------------- */ FixWallLJ126::FixWallLJ126(LAMMPS *lmp, int narg, char **arg) : - FixWall(lmp, narg, arg) {} + FixWall(lmp, narg, arg) +{ + dynamic_group_allow = 1; +} /* ---------------------------------------------------------------------- */ diff --git a/src/fix_wall_lj93.cpp b/src/fix_wall_lj93.cpp index 281a1fafc4..f5d6a7e147 100644 --- a/src/fix_wall_lj93.cpp +++ b/src/fix_wall_lj93.cpp @@ -22,7 +22,10 @@ using namespace FixConst; /* ---------------------------------------------------------------------- */ FixWallLJ93::FixWallLJ93(LAMMPS *lmp, int narg, char **arg) : - FixWall(lmp, narg, arg) {} + FixWall(lmp, narg, arg) +{ + dynamic_group_allow = 1; +} /* ---------------------------------------------------------------------- */ diff --git a/src/fix_wall_reflect.cpp b/src/fix_wall_reflect.cpp index dba7cf7036..86607dbe8e 100644 --- a/src/fix_wall_reflect.cpp +++ b/src/fix_wall_reflect.cpp @@ -39,6 +39,8 @@ FixWallReflect::FixWallReflect(LAMMPS *lmp, int narg, char **arg) : { if (narg < 4) error->all(FLERR,"Illegal fix wall/reflect command"); + dynamic_group_allow = 1; + // parse args nwall = 0; diff --git a/src/fix_wall_region.cpp b/src/fix_wall_region.cpp index 1d22e6141b..67b0bcd713 100644 --- a/src/fix_wall_region.cpp +++ b/src/fix_wall_region.cpp @@ -67,6 +67,8 @@ FixWallRegion::FixWallRegion(LAMMPS *lmp, int narg, char **arg) : else if (strcmp(arg[4],"harmonic") == 0) style = HARMONIC; else error->all(FLERR,"Illegal fix wall/region command"); + if (style != COLLOID) dynamic_group_allow = 1; + epsilon = force->numeric(FLERR,arg[5]); sigma = force->numeric(FLERR,arg[6]); cutoff = force->numeric(FLERR,arg[7]); -- GitLab From 58e01a9eee0b700a807da11cf3f4bb130c74e8a3 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 25 Feb 2018 14:03:07 +0100 Subject: [PATCH 102/134] plug memory leak in pair style lj/class2/coul/long with coulomb tables --- src/CLASS2/pair_lj_class2_coul_long.cpp | 1 + 1 file changed, 1 insertion(+) diff --git a/src/CLASS2/pair_lj_class2_coul_long.cpp b/src/CLASS2/pair_lj_class2_coul_long.cpp index 5d2ae891d0..9278703e2a 100644 --- a/src/CLASS2/pair_lj_class2_coul_long.cpp +++ b/src/CLASS2/pair_lj_class2_coul_long.cpp @@ -66,6 +66,7 @@ PairLJClass2CoulLong::~PairLJClass2CoulLong() memory->destroy(offset); } } + if (ftable) free_tables(); } /* ---------------------------------------------------------------------- */ -- GitLab From eadac1546651b38af5f53e8135f72f8c6aba8522 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 28 Feb 2018 14:02:16 +0100 Subject: [PATCH 103/134] avoid multiple calls to delete [] on the same pointer. thanks to @ExHP for pointing out this issue --- src/library.cpp | 1 - 1 file changed, 1 deletion(-) diff --git a/src/library.cpp b/src/library.cpp index f0bd7f7ca6..233bb3122c 100644 --- a/src/library.cpp +++ b/src/library.cpp @@ -285,7 +285,6 @@ void lammps_commands_string(void *ptr, char *str) BEGIN_CAPTURE { if (lmp->update->whichflag != 0) { - delete [] copy; lmp->error->all(FLERR,"Library error: issuing LAMMPS command during run"); } -- GitLab From 8d0fdb17a6aaab437d0a672d4d48b5eb0647f5b2 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Thu, 1 Mar 2018 10:39:06 -0700 Subject: [PATCH 104/134] Add make package-installed command --- doc/src/Section_start.txt | 4 ++++ src/Makefile | 7 +++++++ src/Package.sh | 7 +++++++ 3 files changed, 18 insertions(+) diff --git a/doc/src/Section_start.txt b/doc/src/Section_start.txt index affcae1e54..6473c346dc 100644 --- a/doc/src/Section_start.txt +++ b/doc/src/Section_start.txt @@ -803,6 +803,10 @@ currently installed. For those that are installed, it will list any files that are different in the src directory and package sub-directory. +Typing "make package-installed" or "make pi" will list which packages are +currently installed, without listing the status of packages that are not +installed. + Typing "make package-update" or "make pu" will overwrite src files with files from the package sub-directories if the package is installed. It should be used after a patch has been applied, since diff --git a/src/Makefile b/src/Makefile index e0f0db77fe..03f4072132 100644 --- a/src/Makefile +++ b/src/Makefile @@ -100,6 +100,7 @@ help: @echo '' @echo 'make package list available packages and their dependencies' @echo 'make package-status (ps) status of all packages' + @echo 'make package-installed (pi) list of installed packages' @echo 'make yes-package install a single pgk in src dir' @echo 'make no-package remove a single pkg from src dir' @echo 'make yes-all install all pgks in src dir' @@ -260,6 +261,7 @@ package: @echo 'make package list available packages' @echo 'make package list available packages' @echo 'make package-status (ps) status of all packages' + @echo 'make package-installed (pi) list of installed packages' @echo 'make yes-package install a single pgk in src dir' @echo 'make no-package remove a single pkg from src dir' @echo 'make yes-all install all pgks in src dir' @@ -354,6 +356,7 @@ lib-%: fi; touch main.cpp # status = list src files that differ from package files +# installed = list of installed packages # update = replace src files with newer package files # overwrite = overwrite package files with newer src files # diff = show differences between src and package files @@ -364,6 +367,10 @@ package-status ps: @echo '' @for p in $(PACKUSERUC); do $(SHELL) Package.sh $$p status; done +package-installed pi: + @for p in $(PACKAGEUC); do $(SHELL) Package.sh $$p installed; done + @for p in $(PACKUSERUC); do $(SHELL) Package.sh $$p installed; done + package-update pu: purge @for p in $(PACKAGEUC); do $(SHELL) Package.sh $$p update; done @echo '' diff --git a/src/Package.sh b/src/Package.sh index ce3819b590..72e8761e21 100644 --- a/src/Package.sh +++ b/src/Package.sh @@ -34,6 +34,13 @@ if (test $2 = "status") then echo "Installed NO: package $1" fi +# installed, list only if installed + +elif (test $2 = "installed") then + if (test $installed = 1) then + echo "Installed YES: package $1" + fi + # update, only if installed # perform a re-install, but only if the package is already installed -- GitLab From b1d3b56a17ae4ccf1fd728209d5f4d66ed2cbfaa Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 2 Mar 2018 04:33:13 -0500 Subject: [PATCH 105/134] apply bugfix reported in issue #820 --- src/compute_chunk_atom.cpp | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/src/compute_chunk_atom.cpp b/src/compute_chunk_atom.cpp index aa1210caad..d08f462907 100644 --- a/src/compute_chunk_atom.cpp +++ b/src/compute_chunk_atom.cpp @@ -1809,13 +1809,13 @@ void ComputeChunkAtom::atom2binsphere() } yremap = x[i][1]; if (periodicity[1]) { - if (xremap < boxlo[1]) yremap += prd[1]; - if (xremap >= boxhi[1]) yremap -= prd[1]; + if (yremap < boxlo[1]) yremap += prd[1]; + if (yremap >= boxhi[1]) yremap -= prd[1]; } zremap = x[i][2]; if (periodicity[2]) { - if (xremap < boxlo[2]) zremap += prd[2]; - if (xremap >= boxhi[2]) zremap -= prd[2]; + if (zremap < boxlo[2]) zremap += prd[2]; + if (zremap >= boxhi[2]) zremap -= prd[2]; } dx = xremap - sorigin[0]; -- GitLab From d18ba3b18834187bda0dd7240fb443271f1288d5 Mon Sep 17 00:00:00 2001 From: Anders Hafreager Date: Thu, 1 Mar 2018 23:22:03 -0800 Subject: [PATCH 106/134] Added error if gcmc is used with molecules on more than one processor --- src/MC/fix_gcmc.cpp | 6 ++++++ 1 file changed, 6 insertions(+) diff --git a/src/MC/fix_gcmc.cpp b/src/MC/fix_gcmc.cpp index 0230084490..61629aa30d 100644 --- a/src/MC/fix_gcmc.cpp +++ b/src/MC/fix_gcmc.cpp @@ -714,6 +714,12 @@ void FixGCMC::init() } } + // Current implementation is broken using + // full_flag on molecules on more than one processor. + // Print error if this is the current mode + if (full_flag && (exchmode == EXCHMOL || movemode == MOVEMOL) && comm->nprocs > 1) + error->all(FLERR,"fix gcmc does currently not support full_energy option with molecules on more than 1 MPI process."); + } /* ---------------------------------------------------------------------- -- GitLab From a1bdea1dd862072e9078e606d266ca1eb319d104 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 5 Mar 2018 14:03:10 -0500 Subject: [PATCH 107/134] avoid division by zero for pair styles meam and meam/c --- lib/meam/meam_dens_final.F | 18 +++++++++++++++--- src/USER-MEAMC/meam_dens_final.cpp | 6 +++--- 2 files changed, 18 insertions(+), 6 deletions(-) diff --git a/lib/meam/meam_dens_final.F b/lib/meam/meam_dens_final.F index cdc47067e2..098b00f296 100644 --- a/lib/meam/meam_dens_final.F +++ b/lib/meam/meam_dens_final.F @@ -72,9 +72,21 @@ c Complete the calculation of density if( rho0(i) .gt. 0.0 ) then if (ialloy.eq.1) then - t_ave(1,i) = t_ave(1,i)/tsq_ave(1,i) - t_ave(2,i) = t_ave(2,i)/tsq_ave(2,i) - t_ave(3,i) = t_ave(3,i)/tsq_ave(3,i) + if (tsq_ave(1,i) .ne. 0.0d0) then + t_ave(1,i) = t_ave(1,i)/tsq_ave(1,i) + else + t_ave(1,i) = 0.0d0 + endif + if (tsq_ave(2,i) .ne. 0.0d0) then + t_ave(2,i) = t_ave(2,i)/tsq_ave(2,i) + else + t_ave(2,i) = 0.0d0 + endif + if (tsq_ave(3,i) .ne. 0.0d0) then + t_ave(3,i) = t_ave(3,i)/tsq_ave(3,i) + else + t_ave(3,i) = 0.0d0 + endif else if (ialloy.eq.2) then t_ave(1,i) = t1_meam(elti) t_ave(2,i) = t2_meam(elti) diff --git a/src/USER-MEAMC/meam_dens_final.cpp b/src/USER-MEAMC/meam_dens_final.cpp index 2adf4000f1..e25c2e7299 100644 --- a/src/USER-MEAMC/meam_dens_final.cpp +++ b/src/USER-MEAMC/meam_dens_final.cpp @@ -33,9 +33,9 @@ MEAM::meam_dens_final(int nlocal, int eflag_either, int eflag_global, int eflag_ if (rho0[i] > 0.0) { if (this->ialloy == 1) { - t_ave[i][0] = t_ave[i][0] / tsq_ave[i][0]; - t_ave[i][1] = t_ave[i][1] / tsq_ave[i][1]; - t_ave[i][2] = t_ave[i][2] / tsq_ave[i][2]; + t_ave[i][0] = (tsq_ave[i][0] != 0.0 ) ? t_ave[i][0] / tsq_ave[i][0] : 0.0; + t_ave[i][1] = (tsq_ave[i][1] != 0.0 ) ? t_ave[i][1] / tsq_ave[i][1] : 0.0; + t_ave[i][0] = (tsq_ave[i][2] != 0.0 ) ? t_ave[i][2] / tsq_ave[i][2] : 0.0; } else if (this->ialloy == 2) { t_ave[i][0] = this->t1_meam[elti]; t_ave[i][1] = this->t2_meam[elti]; -- GitLab From 1ca928b3313fccbc851183f87938182511d612b8 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 5 Mar 2018 20:33:19 -0500 Subject: [PATCH 108/134] dead code removal --- src/USER-DPD/fix_shardlow.cpp | 6 ++---- src/USER-OMP/pair_lj_cut_coul_wolf_omp.cpp | 2 +- 2 files changed, 3 insertions(+), 5 deletions(-) diff --git a/src/USER-DPD/fix_shardlow.cpp b/src/USER-DPD/fix_shardlow.cpp index 2b7a69503a..cee67cfcf9 100644 --- a/src/USER-DPD/fix_shardlow.cpp +++ b/src/USER-DPD/fix_shardlow.cpp @@ -530,10 +530,9 @@ while (ct-- > 0) { void FixShardlow::initial_integrate(int vflag) { int ii; - int *ilist; - int nlocal = atom->nlocal; - int nghost = atom->nghost; + const int nlocal = atom->nlocal; + const int nghost = atom->nghost; const bool useDPDE = (pairDPDE != NULL); @@ -592,7 +591,6 @@ void FixShardlow::initial_integrate(int vflag) // Allocate memory for v_t0 to hold the initial velocities for the ghosts v_t0 = (double (*)[3]) memory->smalloc(sizeof(double)*3*nghost, "FixShardlow:v_t0"); - ilist = list->ilist; dtsqrt = sqrt(update->dt); // process neighbors in the local AIR diff --git a/src/USER-OMP/pair_lj_cut_coul_wolf_omp.cpp b/src/USER-OMP/pair_lj_cut_coul_wolf_omp.cpp index f5dc03e368..51574b2ee7 100644 --- a/src/USER-OMP/pair_lj_cut_coul_wolf_omp.cpp +++ b/src/USER-OMP/pair_lj_cut_coul_wolf_omp.cpp @@ -83,7 +83,7 @@ void PairLJCutCoulWolfOMP::eval(int iifrom, int iito, ThrData * const thr) int i,j,ii,jj,jnum,itype,jtype; double qitmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul,fpair; double r,rsq,r2inv,r6inv,forcecoul,forcelj,factor_coul,factor_lj; - double prefactor,erfcc,erfcd,v_sh,dvdrr,e_self,qisq; + double prefactor,erfcc,erfcd,v_sh,dvdrr,e_self; int *ilist,*jlist,*numneigh,**firstneigh; evdwl = ecoul = 0.0; -- GitLab From 64779eb5761a468640e0bc4a0de98570386202f6 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 6 Mar 2018 13:21:34 -0500 Subject: [PATCH 109/134] documentation update for MEAM to clarify the I,J,K indices in the MEAM parameter file --- doc/src/pair_meam.txt | 9 ++++++++- 1 file changed, 8 insertions(+), 1 deletion(-) diff --git a/doc/src/pair_meam.txt b/doc/src/pair_meam.txt index 62fa59f406..a25f96021f 100644 --- a/doc/src/pair_meam.txt +++ b/doc/src/pair_meam.txt @@ -164,7 +164,14 @@ keyword(I) = value keyword(I,J) = value keyword(I,J,K) = value :pre -The recognized keywords are as follows: +The indices I, J, K correspond to the elements selected from the +MEAM library file numbered in the order of how those elements were +selected starting from 1. Thus for the example given below + +pair_coeff * * library.meam Si C sic.meam Si Si Si C :pre + +an index of 1 would refer to Si and an index of 2 to C. The recognized +keywords for the parameter file are as follows: Ec, alpha, rho0, delta, lattce, attrac, repuls, nn2, Cmin, Cmax, rc, delr, augt1, gsmooth_factor, re -- GitLab From 070e85b44b80b3724eb1197fa503e89645f11bb9 Mon Sep 17 00:00:00 2001 From: "Steven J. Plimpton" Date: Tue, 6 Mar 2018 12:45:40 -0700 Subject: [PATCH 110/134] add restartinfo=0 to manbody file it was missing from --- doc/src/pair_meam.txt | 16 +++++++++++++--- src/MANYBODY/pair_airebo.cpp | 1 + src/MANYBODY/pair_bop.cpp | 1 + src/MANYBODY/pair_lcbop.cpp | 4 +++- src/MANYBODY/pair_nb3b_harmonic.cpp | 1 + src/MANYBODY/pair_polymorphic.cpp | 1 + src/USER-MISC/pair_kolmogorov_crespi_z.cpp | 1 + src/USER-MISC/pair_list.cpp | 1 + src/USER-MISC/pair_tersoff_table.cpp | 1 + 9 files changed, 23 insertions(+), 4 deletions(-) diff --git a/doc/src/pair_meam.txt b/doc/src/pair_meam.txt index a25f96021f..c7449428bd 100644 --- a/doc/src/pair_meam.txt +++ b/doc/src/pair_meam.txt @@ -77,7 +77,7 @@ See the "pair_coeff"_pair_coeff.html doc page for alternate ways to specify the path for the potential files. As an example, the potentials/library.meam file has generic MEAM -settings for a variety of elements. The potentials/sic.meam file has +settings for a variety of elements. The potentials/SiC.meam file has specific parameter settings for a Si and C alloy system. If your LAMMPS simulation has 4 atoms types and you want the 1st 3 to be Si, and the 4th to be C, you would use the following pair_coeff command: @@ -105,6 +105,15 @@ This can be used when a {meam} potential is used as part of the {hybrid} pair style. The NULL values are placeholders for atom types that will be used with other potentials. +NOTE: If the 2nd filename is NULL, the element names between the two +filenames can appear in any order, e.g. "Si C" or "C Si" in the +example above. However, if the 2nd filename is not NULL (as in the +example above), it contains settings that are Fortran-indexed for the +elements that preceed it. Thus you need to insure you list the +elements between the filenames in an order consistent with how the +values in the 2nd filename are indexed. See details below on the +syntax for settings in the 2nd file. + The MEAM library file provided with LAMMPS has the name potentials/library.meam. It is the "meamf" file used by other MD codes. Aside from blank and comment lines (start with #) which can @@ -170,8 +179,9 @@ selected starting from 1. Thus for the example given below pair_coeff * * library.meam Si C sic.meam Si Si Si C :pre -an index of 1 would refer to Si and an index of 2 to C. The recognized -keywords for the parameter file are as follows: +an index of 1 would refer to Si and an index of 2 to C. + +The recognized keywords for the parameter file are as follows: Ec, alpha, rho0, delta, lattce, attrac, repuls, nn2, Cmin, Cmax, rc, delr, augt1, gsmooth_factor, re diff --git a/src/MANYBODY/pair_airebo.cpp b/src/MANYBODY/pair_airebo.cpp index b363ad1472..5a56b0cd59 100644 --- a/src/MANYBODY/pair_airebo.cpp +++ b/src/MANYBODY/pair_airebo.cpp @@ -52,6 +52,7 @@ using namespace MathSpecial; PairAIREBO::PairAIREBO(LAMMPS *lmp) : Pair(lmp) { single_enable = 0; + restartinfo = 0; one_coeff = 1; ghostneigh = 1; ljflag = torflag = 1; diff --git a/src/MANYBODY/pair_bop.cpp b/src/MANYBODY/pair_bop.cpp index 219acc50af..a934d5a1e8 100644 --- a/src/MANYBODY/pair_bop.cpp +++ b/src/MANYBODY/pair_bop.cpp @@ -61,6 +61,7 @@ using namespace LAMMPS_NS; PairBOP::PairBOP(LAMMPS *lmp) : Pair(lmp) { single_enable = 0; + restartinfo = 0; one_coeff = 1; manybody_flag = 1; ghostneigh = 1; diff --git a/src/MANYBODY/pair_lcbop.cpp b/src/MANYBODY/pair_lcbop.cpp index fde0342dcc..414f2adb74 100644 --- a/src/MANYBODY/pair_lcbop.cpp +++ b/src/MANYBODY/pair_lcbop.cpp @@ -44,8 +44,10 @@ using namespace MathConst; /* ---------------------------------------------------------------------- */ -PairLCBOP::PairLCBOP(LAMMPS *lmp) : Pair(lmp) { +PairLCBOP::PairLCBOP(LAMMPS *lmp) : Pair(lmp) +{ single_enable = 0; + restartinfo = 0; one_coeff = 1; manybody_flag = 1; ghostneigh = 1; diff --git a/src/MANYBODY/pair_nb3b_harmonic.cpp b/src/MANYBODY/pair_nb3b_harmonic.cpp index 231119fe24..d1d5880839 100644 --- a/src/MANYBODY/pair_nb3b_harmonic.cpp +++ b/src/MANYBODY/pair_nb3b_harmonic.cpp @@ -44,6 +44,7 @@ using namespace LAMMPS_NS; PairNb3bHarmonic::PairNb3bHarmonic(LAMMPS *lmp) : Pair(lmp) { single_enable = 0; + restartinfo = 0; one_coeff = 1; manybody_flag = 1; diff --git a/src/MANYBODY/pair_polymorphic.cpp b/src/MANYBODY/pair_polymorphic.cpp index 2429dd0638..02075ed5b4 100644 --- a/src/MANYBODY/pair_polymorphic.cpp +++ b/src/MANYBODY/pair_polymorphic.cpp @@ -43,6 +43,7 @@ using namespace MathConst; PairPolymorphic::PairPolymorphic(LAMMPS *lmp) : Pair(lmp) { single_enable = 0; + restartinfo = 0; one_coeff = 1; nelements = 0; diff --git a/src/USER-MISC/pair_kolmogorov_crespi_z.cpp b/src/USER-MISC/pair_kolmogorov_crespi_z.cpp index c03aee6362..dc1f56a318 100644 --- a/src/USER-MISC/pair_kolmogorov_crespi_z.cpp +++ b/src/USER-MISC/pair_kolmogorov_crespi_z.cpp @@ -43,6 +43,7 @@ using namespace LAMMPS_NS; PairKolmogorovCrespiZ::PairKolmogorovCrespiZ(LAMMPS *lmp) : Pair(lmp) { writedata = 1; + restartinfo = 0; // initialize element to parameter maps nelements = 0; diff --git a/src/USER-MISC/pair_list.cpp b/src/USER-MISC/pair_list.cpp index 458c228d58..6bb71d05c8 100644 --- a/src/USER-MISC/pair_list.cpp +++ b/src/USER-MISC/pair_list.cpp @@ -54,6 +54,7 @@ typedef struct { double x,y,z; } dbl3_t; PairList::PairList(LAMMPS *lmp) : Pair(lmp) { single_enable = 0; + restartinfo = 0; respa_enable = 0; cut_global = 0.0; style = NULL; diff --git a/src/USER-MISC/pair_tersoff_table.cpp b/src/USER-MISC/pair_tersoff_table.cpp index 0afb963402..1c96b3d002 100644 --- a/src/USER-MISC/pair_tersoff_table.cpp +++ b/src/USER-MISC/pair_tersoff_table.cpp @@ -55,6 +55,7 @@ using namespace LAMMPS_NS; PairTersoffTable::PairTersoffTable(LAMMPS *lmp) : Pair(lmp) { single_enable = 0; + restartinfo = 0; one_coeff = 1; manybody_flag = 1; -- GitLab From 47e2ca6eb200b6dc7921a3d79b2a439f93084558 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 7 Mar 2018 09:52:14 -0500 Subject: [PATCH 111/134] apply bugfix to reaxff taper function as described in issue #828 --- lib/reax/reax_charges.F | 2 +- src/KOKKOS/pair_reaxc_kokkos.cpp | 2 +- src/QEQ/fix_qeq_shielded.cpp | 2 +- src/REAX/pair_reax.cpp | 2 +- src/USER-REAXC/fix_qeq_reax.cpp | 2 +- src/USER-REAXC/reaxc_init_md.cpp | 2 +- 6 files changed, 6 insertions(+), 6 deletions(-) diff --git a/lib/reax/reax_charges.F b/lib/reax/reax_charges.F index 5a884d82c6..5815501a29 100644 --- a/lib/reax/reax_charges.F +++ b/lib/reax/reax_charges.F @@ -78,7 +78,7 @@ c$$$ end if SWC3= 140.0D0*(SWA3*SWB+3.0D0*SWA2*SWB2+SWA*SWB3)/D7 SWC2=-210.0D0*(SWA3*SWB2+SWA2*SWB3)/D7 SWC1= 140.0D0*SWA3*SWB3/D7 - SWC0=(-35.0D0*SWA3*SWB2*SWB2+21.0D0*SWA2*SWB3*SWB2+ + SWC0=(-35.0D0*SWA3*SWB2*SWB2+21.0D0*SWA2*SWB3*SWB2- $7.0D0*SWA*SWB3*SWB3+SWB3*SWB3*SWB)/D7 return diff --git a/src/KOKKOS/pair_reaxc_kokkos.cpp b/src/KOKKOS/pair_reaxc_kokkos.cpp index 1f59637767..032e428162 100644 --- a/src/KOKKOS/pair_reaxc_kokkos.cpp +++ b/src/KOKKOS/pair_reaxc_kokkos.cpp @@ -358,7 +358,7 @@ void PairReaxCKokkos::init_md() k_tap.h_view(3) = 140.0 * (swa3*swb + 3.0*swa2*swb2 + swa*swb3 ) / d7; k_tap.h_view(2) =-210.0 * (swa3*swb2 + swa2*swb3) / d7; k_tap.h_view(1) = 140.0 * swa3 * swb3 / d7; - k_tap.h_view(0) = (-35.0*swa3*swb2*swb2 + 21.0*swa2*swb3*swb2 + + k_tap.h_view(0) = (-35.0*swa3*swb2*swb2 + 21.0*swa2*swb3*swb2 - 7.0*swa*swb3*swb3 + swb3*swb3*swb ) / d7; k_tap.template modify(); diff --git a/src/QEQ/fix_qeq_shielded.cpp b/src/QEQ/fix_qeq_shielded.cpp index 661dd73f7b..a5e0324d69 100644 --- a/src/QEQ/fix_qeq_shielded.cpp +++ b/src/QEQ/fix_qeq_shielded.cpp @@ -105,7 +105,7 @@ void FixQEqShielded::init_shielding() Tap[3] = 140.0 * (swa3*swb + 3.0*swa2*swb2 + swa*swb3 ) / d7; Tap[2] =-210.0 * (swa3*swb2 + swa2*swb3) / d7; Tap[1] = 140.0 * swa3 * swb3 / d7; - Tap[0] = (-35.0*swa3*swb2*swb2 + 21.0*swa2*swb3*swb2 + + Tap[0] = (-35.0*swa3*swb2*swb2 + 21.0*swa2*swb3*swb2 - 7.0*swa*swb3*swb3 + swb3*swb3*swb ) / d7; } diff --git a/src/REAX/pair_reax.cpp b/src/REAX/pair_reax.cpp index be270b3ede..202051fc52 100644 --- a/src/REAX/pair_reax.cpp +++ b/src/REAX/pair_reax.cpp @@ -720,7 +720,7 @@ void PairREAX::taper_setup() swc3= 140.0e0*(swa3*swb+3.0e0*swa2*swb2+swa*swb3)/d7; swc2=-210.0e0*(swa3*swb2+swa2*swb3)/d7; swc1= 140.0e0*swa3*swb3/d7; - swc0=(-35.0e0*swa3*swb2*swb2+21.0e0*swa2*swb3*swb2+ + swc0=(-35.0e0*swa3*swb2*swb2+21.0e0*swa2*swb3*swb2- 7.0e0*swa*swb3*swb3+swb3*swb3*swb)/d7; } diff --git a/src/USER-REAXC/fix_qeq_reax.cpp b/src/USER-REAXC/fix_qeq_reax.cpp index d1c4f90771..a79c5edd07 100644 --- a/src/USER-REAXC/fix_qeq_reax.cpp +++ b/src/USER-REAXC/fix_qeq_reax.cpp @@ -428,7 +428,7 @@ void FixQEqReax::init_taper() Tap[3] = 140.0 * (swa3*swb + 3.0*swa2*swb2 + swa*swb3) / d7; Tap[2] =-210.0 * (swa3*swb2 + swa2*swb3) / d7; Tap[1] = 140.0 * swa3 * swb3 / d7; - Tap[0] = (-35.0*swa3*swb2*swb2 + 21.0*swa2*swb3*swb2 + + Tap[0] = (-35.0*swa3*swb2*swb2 + 21.0*swa2*swb3*swb2 - 7.0*swa*swb3*swb3 + swb3*swb3*swb) / d7; } diff --git a/src/USER-REAXC/reaxc_init_md.cpp b/src/USER-REAXC/reaxc_init_md.cpp index b11cdd2fbc..4af21284f2 100644 --- a/src/USER-REAXC/reaxc_init_md.cpp +++ b/src/USER-REAXC/reaxc_init_md.cpp @@ -113,7 +113,7 @@ void Init_Taper( control_params *control, storage *workspace, MPI_Comm comm ) workspace->Tap[3] = 140.0 * (swa3*swb + 3.0*swa2*swb2 + swa*swb3 ) / d7; workspace->Tap[2] =-210.0 * (swa3*swb2 + swa2*swb3) / d7; workspace->Tap[1] = 140.0 * swa3 * swb3 / d7; - workspace->Tap[0] = (-35.0*swa3*swb2*swb2 + 21.0*swa2*swb3*swb2 + + workspace->Tap[0] = (-35.0*swa3*swb2*swb2 + 21.0*swa2*swb3*swb2 - 7.0*swa*swb3*swb3 + swb3*swb3*swb ) / d7; } -- GitLab From fd1edaf04f777360156a83945f00d7e58cdbe5fe Mon Sep 17 00:00:00 2001 From: "Steven J. Plimpton" Date: Wed, 7 Mar 2018 08:52:46 -0700 Subject: [PATCH 112/134] allow for mpi4py version 2 or 3 in Python wrapper --- python/lammps.py | 10 +++++----- 1 file changed, 5 insertions(+), 5 deletions(-) diff --git a/python/lammps.py b/python/lammps.py index c895037c00..62ed272d4b 100644 --- a/python/lammps.py +++ b/python/lammps.py @@ -46,17 +46,15 @@ class MPIAbortException(Exception): def __str__(self): return repr(self.message) - class lammps(object): # detect if Python is using version of mpi4py that can pass a communicator - has_mpi4py_v2 = False + has_mpi4py = False try: from mpi4py import MPI from mpi4py import __version__ as mpi4py_version - if mpi4py_version.split('.')[0] == '2': - has_mpi4py_v2 = True + if mpi4py_version.split('.')[0] in ['2','3']: has_mpi4py = True except: pass @@ -111,7 +109,9 @@ class lammps(object): # need to adjust for type of MPI communicator object # allow for int (like MPICH) or void* (like OpenMPI) - if lammps.has_mpi4py_v2 and comm != None: + if comm: + if not lammps.has_mpi4py: + raise Exception('Python mpi4py version is not 2 or 3') if lammps.MPI._sizeof(lammps.MPI.Comm) == sizeof(c_int): MPI_Comm = c_int else: -- GitLab From f91c36878c645defee3d86ace188a9beb1c5fe20 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 7 Mar 2018 10:57:07 -0500 Subject: [PATCH 113/134] remove dead code --- src/REAX/pair_reax.cpp | 3 +-- 1 file changed, 1 insertion(+), 2 deletions(-) diff --git a/src/REAX/pair_reax.cpp b/src/REAX/pair_reax.cpp index 202051fc52..0c3374d106 100644 --- a/src/REAX/pair_reax.cpp +++ b/src/REAX/pair_reax.cpp @@ -943,7 +943,7 @@ void PairREAX::cg_solve(const int & nlocal, const int & nghost, double aval[], int acol_ind[], int arow_ptr[], double x[], double b[]) { - double one, zero, rho, rho_old, alpha, beta, gamma; + double one, rho, rho_old, alpha, beta, gamma; int iter, maxiter; int n; double sumtmp; @@ -963,7 +963,6 @@ void PairREAX::cg_solve(const int & nlocal, const int & nghost, n = nlocal+nghost+1; one = 1.0; - zero = 0.0; maxiter = 100; for (int i = 0; i < n; i++) w[i] = 0; -- GitLab From 812572ea973c6c9f2b84db76f2338600d6d3ff70 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 7 Mar 2018 10:57:56 -0500 Subject: [PATCH 114/134] update dependencies for colvars library --- lib/colvars/Makefile.deps | 112 +++++++++++++++++++------------------- 1 file changed, 55 insertions(+), 57 deletions(-) diff --git a/lib/colvars/Makefile.deps b/lib/colvars/Makefile.deps index e0c768dbc9..9a7de0647d 100644 --- a/lib/colvars/Makefile.deps +++ b/lib/colvars/Makefile.deps @@ -1,9 +1,9 @@ $(COLVARS_OBJ_DIR)colvaratoms.o: colvaratoms.cpp colvarmodule.h \ - colvars_version.h colvartypes.h colvarproxy.h colvarvalue.h \ + colvars_version.h colvarproxy.h colvarvalue.h colvartypes.h \ colvarparse.h colvaratoms.h colvardeps.h $(COLVARS_OBJ_DIR)colvarbias_abf.o: colvarbias_abf.cpp colvarmodule.h \ - colvars_version.h colvartypes.h colvarproxy.h colvarvalue.h colvar.h \ + colvars_version.h colvarproxy.h colvarvalue.h colvartypes.h colvar.h \ colvarparse.h colvardeps.h lepton/include/Lepton.h \ lepton/include/lepton/CompiledExpression.h \ lepton/include/lepton/ExpressionTreeNode.h \ @@ -16,9 +16,9 @@ $(COLVARS_OBJ_DIR)colvarbias_abf.o: colvarbias_abf.cpp colvarmodule.h \ lepton/include/lepton/ParsedExpression.h lepton/include/lepton/Parser.h \ colvarbias_abf.h colvarbias.h colvargrid.h colvar_UIestimator.h $(COLVARS_OBJ_DIR)colvarbias_alb.o: colvarbias_alb.cpp colvarmodule.h \ - colvars_version.h colvartypes.h colvarproxy.h colvarvalue.h \ - colvarbias_alb.h colvar.h colvarparse.h colvardeps.h \ - lepton/include/Lepton.h lepton/include/lepton/CompiledExpression.h \ + colvars_version.h colvarbias.h colvar.h colvarvalue.h colvartypes.h \ + colvarparse.h colvardeps.h lepton/include/Lepton.h \ + lepton/include/lepton/CompiledExpression.h \ lepton/include/lepton/ExpressionTreeNode.h \ lepton/include/lepton/windowsIncludes.h \ lepton/include/lepton/CustomFunction.h \ @@ -27,9 +27,9 @@ $(COLVARS_OBJ_DIR)colvarbias_alb.o: colvarbias_alb.cpp colvarmodule.h \ lepton/include/lepton/Operation.h lepton/include/lepton/CustomFunction.h \ lepton/include/lepton/Exception.h \ lepton/include/lepton/ParsedExpression.h lepton/include/lepton/Parser.h \ - colvarbias.h + colvarbias_alb.h $(COLVARS_OBJ_DIR)colvarbias.o: colvarbias.cpp colvarmodule.h \ - colvars_version.h colvartypes.h colvarproxy.h colvarvalue.h colvarbias.h \ + colvars_version.h colvarproxy.h colvarvalue.h colvartypes.h colvarbias.h \ colvar.h colvarparse.h colvardeps.h lepton/include/Lepton.h \ lepton/include/lepton/CompiledExpression.h \ lepton/include/lepton/ExpressionTreeNode.h \ @@ -42,8 +42,8 @@ $(COLVARS_OBJ_DIR)colvarbias.o: colvarbias.cpp colvarmodule.h \ lepton/include/lepton/ParsedExpression.h lepton/include/lepton/Parser.h \ colvargrid.h $(COLVARS_OBJ_DIR)colvarbias_histogram.o: colvarbias_histogram.cpp \ - colvarmodule.h colvars_version.h colvartypes.h colvarproxy.h \ - colvarvalue.h colvar.h colvarparse.h colvardeps.h \ + colvarmodule.h colvars_version.h colvarproxy.h colvarvalue.h \ + colvartypes.h colvar.h colvarparse.h colvardeps.h \ lepton/include/Lepton.h lepton/include/lepton/CompiledExpression.h \ lepton/include/lepton/ExpressionTreeNode.h \ lepton/include/lepton/windowsIncludes.h \ @@ -54,9 +54,9 @@ $(COLVARS_OBJ_DIR)colvarbias_histogram.o: colvarbias_histogram.cpp \ lepton/include/lepton/Exception.h \ lepton/include/lepton/ParsedExpression.h lepton/include/lepton/Parser.h \ colvarbias_histogram.h colvarbias.h colvargrid.h -$(COLVARS_OBJ_DIR)colvarbias_meta.o: colvarbias_meta.cpp colvar.h \ - colvarmodule.h colvars_version.h colvartypes.h colvarproxy.h \ - colvarvalue.h colvarparse.h colvardeps.h lepton/include/Lepton.h \ +$(COLVARS_OBJ_DIR)colvarbias_meta.o: colvarbias_meta.cpp colvarmodule.h \ + colvars_version.h colvarproxy.h colvarvalue.h colvartypes.h colvar.h \ + colvarparse.h colvardeps.h lepton/include/Lepton.h \ lepton/include/lepton/CompiledExpression.h \ lepton/include/lepton/ExpressionTreeNode.h \ lepton/include/lepton/windowsIncludes.h \ @@ -68,8 +68,8 @@ $(COLVARS_OBJ_DIR)colvarbias_meta.o: colvarbias_meta.cpp colvar.h \ lepton/include/lepton/ParsedExpression.h lepton/include/lepton/Parser.h \ colvarbias_meta.h colvarbias.h colvargrid.h $(COLVARS_OBJ_DIR)colvarbias_restraint.o: colvarbias_restraint.cpp \ - colvarmodule.h colvars_version.h colvartypes.h colvarproxy.h \ - colvarvalue.h colvarbias_restraint.h colvarbias.h colvar.h colvarparse.h \ + colvarmodule.h colvars_version.h colvarproxy.h colvarvalue.h \ + colvartypes.h colvarbias_restraint.h colvarbias.h colvar.h colvarparse.h \ colvardeps.h lepton/include/Lepton.h \ lepton/include/lepton/CompiledExpression.h \ lepton/include/lepton/ExpressionTreeNode.h \ @@ -81,9 +81,9 @@ $(COLVARS_OBJ_DIR)colvarbias_restraint.o: colvarbias_restraint.cpp \ lepton/include/lepton/Exception.h \ lepton/include/lepton/ParsedExpression.h lepton/include/lepton/Parser.h $(COLVARS_OBJ_DIR)colvarcomp_angles.o: colvarcomp_angles.cpp \ - colvarmodule.h colvars_version.h colvartypes.h colvarproxy.h \ - colvarvalue.h colvar.h colvarparse.h colvardeps.h \ - lepton/include/Lepton.h lepton/include/lepton/CompiledExpression.h \ + colvarmodule.h colvars_version.h colvar.h colvarvalue.h colvartypes.h \ + colvarparse.h colvardeps.h lepton/include/Lepton.h \ + lepton/include/lepton/CompiledExpression.h \ lepton/include/lepton/ExpressionTreeNode.h \ lepton/include/lepton/windowsIncludes.h \ lepton/include/lepton/CustomFunction.h \ @@ -92,10 +92,10 @@ $(COLVARS_OBJ_DIR)colvarcomp_angles.o: colvarcomp_angles.cpp \ lepton/include/lepton/Operation.h lepton/include/lepton/CustomFunction.h \ lepton/include/lepton/Exception.h \ lepton/include/lepton/ParsedExpression.h lepton/include/lepton/Parser.h \ - colvarcomp.h colvaratoms.h + colvarcomp.h colvaratoms.h colvarproxy.h $(COLVARS_OBJ_DIR)colvarcomp_coordnums.o: colvarcomp_coordnums.cpp \ - colvarmodule.h colvars_version.h colvartypes.h colvarproxy.h \ - colvarvalue.h colvarparse.h colvaratoms.h colvardeps.h colvar.h \ + colvarmodule.h colvars_version.h colvarparse.h colvarvalue.h \ + colvartypes.h colvaratoms.h colvarproxy.h colvardeps.h colvar.h \ lepton/include/Lepton.h lepton/include/lepton/CompiledExpression.h \ lepton/include/lepton/ExpressionTreeNode.h \ lepton/include/lepton/windowsIncludes.h \ @@ -107,8 +107,8 @@ $(COLVARS_OBJ_DIR)colvarcomp_coordnums.o: colvarcomp_coordnums.cpp \ lepton/include/lepton/ParsedExpression.h lepton/include/lepton/Parser.h \ colvarcomp.h $(COLVARS_OBJ_DIR)colvarcomp.o: colvarcomp.cpp colvarmodule.h \ - colvars_version.h colvartypes.h colvarproxy.h colvarvalue.h colvar.h \ - colvarparse.h colvardeps.h lepton/include/Lepton.h \ + colvars_version.h colvarvalue.h colvartypes.h colvar.h colvarparse.h \ + colvardeps.h lepton/include/Lepton.h \ lepton/include/lepton/CompiledExpression.h \ lepton/include/lepton/ExpressionTreeNode.h \ lepton/include/lepton/windowsIncludes.h \ @@ -118,11 +118,11 @@ $(COLVARS_OBJ_DIR)colvarcomp.o: colvarcomp.cpp colvarmodule.h \ lepton/include/lepton/Operation.h lepton/include/lepton/CustomFunction.h \ lepton/include/lepton/Exception.h \ lepton/include/lepton/ParsedExpression.h lepton/include/lepton/Parser.h \ - colvarcomp.h colvaratoms.h + colvarcomp.h colvaratoms.h colvarproxy.h $(COLVARS_OBJ_DIR)colvarcomp_distances.o: colvarcomp_distances.cpp \ - colvarmodule.h colvars_version.h colvartypes.h colvarproxy.h \ - colvarvalue.h colvarparse.h colvar.h colvardeps.h \ - lepton/include/Lepton.h lepton/include/lepton/CompiledExpression.h \ + colvarmodule.h colvars_version.h colvarvalue.h colvartypes.h \ + colvarparse.h colvar.h colvardeps.h lepton/include/Lepton.h \ + lepton/include/lepton/CompiledExpression.h \ lepton/include/lepton/ExpressionTreeNode.h \ lepton/include/lepton/windowsIncludes.h \ lepton/include/lepton/CustomFunction.h \ @@ -131,11 +131,11 @@ $(COLVARS_OBJ_DIR)colvarcomp_distances.o: colvarcomp_distances.cpp \ lepton/include/lepton/Operation.h lepton/include/lepton/CustomFunction.h \ lepton/include/lepton/Exception.h \ lepton/include/lepton/ParsedExpression.h lepton/include/lepton/Parser.h \ - colvarcomp.h colvaratoms.h + colvarcomp.h colvaratoms.h colvarproxy.h $(COLVARS_OBJ_DIR)colvarcomp_protein.o: colvarcomp_protein.cpp \ - colvarmodule.h colvars_version.h colvartypes.h colvarproxy.h \ - colvarvalue.h colvarparse.h colvar.h colvardeps.h \ - lepton/include/Lepton.h lepton/include/lepton/CompiledExpression.h \ + colvarmodule.h colvars_version.h colvarvalue.h colvartypes.h \ + colvarparse.h colvar.h colvardeps.h lepton/include/Lepton.h \ + lepton/include/lepton/CompiledExpression.h \ lepton/include/lepton/ExpressionTreeNode.h \ lepton/include/lepton/windowsIncludes.h \ lepton/include/lepton/CustomFunction.h \ @@ -144,11 +144,11 @@ $(COLVARS_OBJ_DIR)colvarcomp_protein.o: colvarcomp_protein.cpp \ lepton/include/lepton/Operation.h lepton/include/lepton/CustomFunction.h \ lepton/include/lepton/Exception.h \ lepton/include/lepton/ParsedExpression.h lepton/include/lepton/Parser.h \ - colvarcomp.h colvaratoms.h + colvarcomp.h colvaratoms.h colvarproxy.h $(COLVARS_OBJ_DIR)colvarcomp_rotations.o: colvarcomp_rotations.cpp \ - colvarmodule.h colvars_version.h colvartypes.h colvarproxy.h \ - colvarvalue.h colvarparse.h colvar.h colvardeps.h \ - lepton/include/Lepton.h lepton/include/lepton/CompiledExpression.h \ + colvarmodule.h colvars_version.h colvarvalue.h colvartypes.h \ + colvarparse.h colvar.h colvardeps.h lepton/include/Lepton.h \ + lepton/include/lepton/CompiledExpression.h \ lepton/include/lepton/ExpressionTreeNode.h \ lepton/include/lepton/windowsIncludes.h \ lepton/include/lepton/CustomFunction.h \ @@ -157,11 +157,10 @@ $(COLVARS_OBJ_DIR)colvarcomp_rotations.o: colvarcomp_rotations.cpp \ lepton/include/lepton/Operation.h lepton/include/lepton/CustomFunction.h \ lepton/include/lepton/Exception.h \ lepton/include/lepton/ParsedExpression.h lepton/include/lepton/Parser.h \ - colvarcomp.h colvaratoms.h + colvarcomp.h colvaratoms.h colvarproxy.h $(COLVARS_OBJ_DIR)colvar.o: colvar.cpp colvarmodule.h colvars_version.h \ - colvartypes.h colvarproxy.h colvarvalue.h colvarparse.h colvar.h \ - colvardeps.h lepton/include/Lepton.h \ - lepton/include/lepton/CompiledExpression.h \ + colvarvalue.h colvartypes.h colvarparse.h colvar.h colvardeps.h \ + lepton/include/Lepton.h lepton/include/lepton/CompiledExpression.h \ lepton/include/lepton/ExpressionTreeNode.h \ lepton/include/lepton/windowsIncludes.h \ lepton/include/lepton/CustomFunction.h \ @@ -170,13 +169,13 @@ $(COLVARS_OBJ_DIR)colvar.o: colvar.cpp colvarmodule.h colvars_version.h \ lepton/include/lepton/Operation.h lepton/include/lepton/CustomFunction.h \ lepton/include/lepton/Exception.h \ lepton/include/lepton/ParsedExpression.h lepton/include/lepton/Parser.h \ - colvarcomp.h colvaratoms.h colvarscript.h colvarbias.h -$(COLVARS_OBJ_DIR)colvardeps.o: colvardeps.cpp colvardeps.h \ - colvarmodule.h colvars_version.h colvartypes.h colvarproxy.h \ - colvarvalue.h colvarparse.h + colvarcomp.h colvaratoms.h colvarproxy.h colvarscript.h colvarbias.h +$(COLVARS_OBJ_DIR)colvardeps.o: colvardeps.cpp colvarmodule.h \ + colvars_version.h colvarproxy.h colvarvalue.h colvartypes.h colvardeps.h \ + colvarparse.h $(COLVARS_OBJ_DIR)colvargrid.o: colvargrid.cpp colvarmodule.h \ - colvars_version.h colvartypes.h colvarproxy.h colvarvalue.h \ - colvarparse.h colvar.h colvardeps.h lepton/include/Lepton.h \ + colvars_version.h colvarvalue.h colvartypes.h colvarparse.h colvar.h \ + colvardeps.h lepton/include/Lepton.h \ lepton/include/lepton/CompiledExpression.h \ lepton/include/lepton/ExpressionTreeNode.h \ lepton/include/lepton/windowsIncludes.h \ @@ -186,10 +185,10 @@ $(COLVARS_OBJ_DIR)colvargrid.o: colvargrid.cpp colvarmodule.h \ lepton/include/lepton/Operation.h lepton/include/lepton/CustomFunction.h \ lepton/include/lepton/Exception.h \ lepton/include/lepton/ParsedExpression.h lepton/include/lepton/Parser.h \ - colvarcomp.h colvaratoms.h colvargrid.h + colvarcomp.h colvaratoms.h colvarproxy.h colvargrid.h $(COLVARS_OBJ_DIR)colvarmodule.o: colvarmodule.cpp colvarmodule.h \ - colvars_version.h colvartypes.h colvarproxy.h colvarvalue.h \ - colvarparse.h colvar.h colvardeps.h lepton/include/Lepton.h \ + colvars_version.h colvarparse.h colvarvalue.h colvartypes.h \ + colvarproxy.h colvar.h colvardeps.h lepton/include/Lepton.h \ lepton/include/lepton/CompiledExpression.h \ lepton/include/lepton/ExpressionTreeNode.h \ lepton/include/lepton/windowsIncludes.h \ @@ -203,10 +202,9 @@ $(COLVARS_OBJ_DIR)colvarmodule.o: colvarmodule.cpp colvarmodule.h \ colvarbias_alb.h colvarbias_histogram.h colvarbias_meta.h \ colvarbias_restraint.h colvarscript.h colvaratoms.h colvarcomp.h $(COLVARS_OBJ_DIR)colvarparse.o: colvarparse.cpp colvarmodule.h \ - colvars_version.h colvartypes.h colvarproxy.h colvarvalue.h \ - colvarparse.h + colvars_version.h colvarvalue.h colvartypes.h colvarparse.h $(COLVARS_OBJ_DIR)colvarproxy.o: colvarproxy.cpp colvarmodule.h \ - colvars_version.h colvartypes.h colvarproxy.h colvarvalue.h \ + colvars_version.h colvarproxy.h colvarvalue.h colvartypes.h \ colvarscript.h colvarbias.h colvar.h colvarparse.h colvardeps.h \ lepton/include/Lepton.h lepton/include/lepton/CompiledExpression.h \ lepton/include/lepton/ExpressionTreeNode.h \ @@ -219,9 +217,9 @@ $(COLVARS_OBJ_DIR)colvarproxy.o: colvarproxy.cpp colvarmodule.h \ lepton/include/lepton/ParsedExpression.h lepton/include/lepton/Parser.h \ colvaratoms.h $(COLVARS_OBJ_DIR)colvarscript.o: colvarscript.cpp colvarscript.h \ - colvarmodule.h colvars_version.h colvartypes.h colvarproxy.h \ - colvarvalue.h colvarbias.h colvar.h colvarparse.h colvardeps.h \ - lepton/include/Lepton.h lepton/include/lepton/CompiledExpression.h \ + colvarmodule.h colvars_version.h colvarvalue.h colvartypes.h \ + colvarbias.h colvar.h colvarparse.h colvardeps.h lepton/include/Lepton.h \ + lepton/include/lepton/CompiledExpression.h \ lepton/include/lepton/ExpressionTreeNode.h \ lepton/include/lepton/windowsIncludes.h \ lepton/include/lepton/CustomFunction.h \ @@ -229,9 +227,9 @@ $(COLVARS_OBJ_DIR)colvarscript.o: colvarscript.cpp colvarscript.h \ lepton/include/lepton/ExpressionTreeNode.h \ lepton/include/lepton/Operation.h lepton/include/lepton/CustomFunction.h \ lepton/include/lepton/Exception.h \ - lepton/include/lepton/ParsedExpression.h lepton/include/lepton/Parser.h + lepton/include/lepton/ParsedExpression.h lepton/include/lepton/Parser.h \ + colvarproxy.h $(COLVARS_OBJ_DIR)colvartypes.o: colvartypes.cpp colvarmodule.h \ - colvars_version.h colvartypes.h colvarproxy.h colvarvalue.h \ - colvarparse.h + colvars_version.h colvartypes.h colvarparse.h colvarvalue.h $(COLVARS_OBJ_DIR)colvarvalue.o: colvarvalue.cpp colvarmodule.h \ - colvars_version.h colvartypes.h colvarproxy.h colvarvalue.h + colvars_version.h colvarvalue.h colvartypes.h -- GitLab From 63c0a35fabf402b1f62af354418bb293685979fd Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 7 Mar 2018 11:12:08 -0500 Subject: [PATCH 115/134] remove code that has no effect --- src/REAX/pair_reax.cpp | 4 ---- 1 file changed, 4 deletions(-) diff --git a/src/REAX/pair_reax.cpp b/src/REAX/pair_reax.cpp index 0c3374d106..f6217c69a4 100644 --- a/src/REAX/pair_reax.cpp +++ b/src/REAX/pair_reax.cpp @@ -172,10 +172,6 @@ void PairREAX::compute(int eflag, int vflag) FORTRAN(srtbon1, SRTBON1)(&iprune, &ihb, &hbcut, &ihbnew, &itripstaball); - // communicate with other processors for the atomic bond order calculations - - FORTRAN(cbkabo, CBKABO).abo; - // communicate local atomic bond order to ghost atomic bond order packflag = 0; -- GitLab From a1bb877d5526130c56d72e7d982cff6c1f7db475 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 7 Mar 2018 11:17:03 -0500 Subject: [PATCH 116/134] correct commented out MPI examples --- python/examples/simple.py | 4 +--- 1 file changed, 1 insertion(+), 3 deletions(-) diff --git a/python/examples/simple.py b/python/examples/simple.py index da07a69997..ff777c8a09 100755 --- a/python/examples/simple.py +++ b/python/examples/simple.py @@ -88,8 +88,6 @@ lmp.command("run 10"); # uncomment if running in parallel via Pypar #print("Proc %d out of %d procs has" % (me,nprocs), lmp) -#pypar.finalize() # uncomment if running in parallel via mpi4py -#print "Proc %d out of %d procs has" % (me,nprocs), lmp -#MPI.Finalize() +#print("Proc %d out of %d procs has" % (me,nprocs), lmp) -- GitLab From 0c4c002f34131b9d196c32c1f95bca06b65df5f4 Mon Sep 17 00:00:00 2001 From: "Steven J. Plimpton" Date: Thu, 8 Mar 2018 08:19:46 -0700 Subject: [PATCH 117/134] patch 8Mar18 --- doc/src/Manual.txt | 4 ++-- src/version.h | 2 +- 2 files changed, 3 insertions(+), 3 deletions(-) diff --git a/doc/src/Manual.txt b/doc/src/Manual.txt index ac6bfee64a..2f957eb113 100644 --- a/doc/src/Manual.txt +++ b/doc/src/Manual.txt @@ -1,7 +1,7 @@ LAMMPS Users Manual - + @@ -21,7 +21,7 @@