git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10030 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
sjplimp
@ -45,10 +45,10 @@ action pair_coul_dsf_gpu.cpp
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action pair_coul_dsf_gpu.h
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action pair_coul_dsf_gpu.h
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action pair_coul_long_gpu.cpp pair_coul_long.cpp
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action pair_coul_long_gpu.cpp pair_coul_long.cpp
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action pair_coul_long_gpu.h pair_coul_long.cpp
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action pair_coul_long_gpu.h pair_coul_long.cpp
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action pair_dipole_cut_gpu.cpp pair_dipole_cut.cpp
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action pair_lj_cut_dipole_cut_gpu.cpp pair_lj_cut_dipole_cut.cpp
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action pair_dipole_cut_gpu.h pair_dipole_cut.cpp
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action pair_lj_cut_dipole_cut_gpu.h pair_lj_cut_dipole_cut.cpp
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action pair_dipole_sf_gpu.cpp pair_dipole_sf.cpp
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action pair_lj_sf_dipole_sf_gpu.cpp pair_lj_sf_dipole_sf.cpp
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action pair_dipole_sf_gpu.h pair_dipole_sf.cpp
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action pair_lj_sf_dipole_sf_gpu.h pair_lj_sf_dipole_sf.cpp
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action pair_eam_alloy_gpu.cpp pair_eam.cpp
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action pair_eam_alloy_gpu.cpp pair_eam.cpp
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action pair_eam_alloy_gpu.h pair_eam.cpp
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action pair_eam_alloy_gpu.h pair_eam.cpp
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action pair_eam_fs_gpu.cpp pair_eam.cpp
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action pair_eam_fs_gpu.cpp pair_eam.cpp
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737
src/GPU/pair_dipole_cut_gpu.cpp → src/GPU/pair_lj_cut_dipole_cut_gpu.cpp
Normal file → Executable file
737
src/GPU/pair_dipole_cut_gpu.cpp → src/GPU/pair_lj_cut_dipole_cut_gpu.cpp
Normal file → Executable file
@ -1,367 +1,370 @@
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/* ----------------------------------------------------------------------
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/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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http://lammps.sandia.gov, Sandia National Laboratories
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http://lammps.sandia.gov, Sandia National Laboratories
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Steve Plimpton, sjplimp@sandia.gov
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Steve Plimpton, sjplimp@sandia.gov
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Copyright (2003) Sandia Corporation. Under the terms of Contract
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Copyright (2003) Sandia Corporation. Under the terms of Contract
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DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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certain rights in this software. This software is distributed under
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certain rights in this software. This software is distributed under
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the GNU General Public License.
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the GNU General Public License.
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See the README file in the top-level LAMMPS directory.
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See the README file in the top-level LAMMPS directory.
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------------------------------------------------------------------------- */
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------------------------------------------------------------------------- */
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/* ----------------------------------------------------------------------
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/* ----------------------------------------------------------------------
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Contributing author: Trung Dac Nguyen (ORNL)
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Contributing author: Trung Dac Nguyen (ORNL)
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------------------------------------------------------------------------- */
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------------------------------------------------------------------------- */
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#include "lmptype.h"
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#include "lmptype.h"
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#include "math.h"
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#include "math.h"
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#include "stdio.h"
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#include "stdio.h"
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#include "stdlib.h"
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#include "stdlib.h"
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#include "pair_dipole_cut_gpu.h"
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#include "pair_lj_cut_dipole_cut_gpu.h"
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#include "atom.h"
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#include "atom.h"
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#include "atom_vec.h"
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#include "atom_vec.h"
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#include "comm.h"
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#include "comm.h"
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#include "force.h"
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#include "force.h"
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#include "neighbor.h"
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#include "neighbor.h"
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#include "neigh_list.h"
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#include "neigh_list.h"
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#include "integrate.h"
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#include "integrate.h"
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#include "memory.h"
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#include "memory.h"
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#include "error.h"
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#include "error.h"
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#include "neigh_request.h"
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#include "neigh_request.h"
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#include "universe.h"
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#include "universe.h"
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#include "update.h"
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#include "update.h"
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#include "domain.h"
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#include "domain.h"
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#include "string.h"
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#include "string.h"
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#include "gpu_extra.h"
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#include "gpu_extra.h"
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// External functions from cuda library for atom decomposition
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// External functions from cuda library for atom decomposition
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int dpl_gpu_init(const int ntypes, double **cutsq, double **host_lj1,
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int dpl_gpu_init(const int ntypes, double **cutsq, double **host_lj1,
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double **host_lj2, double **host_lj3, double **host_lj4,
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double **host_lj2, double **host_lj3, double **host_lj4,
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double **offset, double *special_lj, const int nlocal,
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double **offset, double *special_lj, const int nlocal,
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const int nall, const int max_nbors, const int maxspecial,
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const int nall, const int max_nbors, const int maxspecial,
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const double cell_size, int &gpu_mode, FILE *screen,
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const double cell_size, int &gpu_mode, FILE *screen,
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double **host_cut_ljsq, double **host_cut_coulsq,
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double **host_cut_ljsq, double **host_cut_coulsq,
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double *host_special_coul, const double qqrd2e);
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double *host_special_coul, const double qqrd2e);
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void dpl_gpu_clear();
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void dpl_gpu_clear();
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int ** dpl_gpu_compute_n(const int ago, const int inum,
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int ** dpl_gpu_compute_n(const int ago, const int inum,
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const int nall, double **host_x, int *host_type,
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const int nall, double **host_x, int *host_type,
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double *sublo, double *subhi, int *tag,
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double *sublo, double *subhi, int *tag,
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int **nspecial, int **special, const bool eflag,
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int **nspecial, int **special, const bool eflag,
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const bool vflag, const bool eatom, const bool vatom,
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const bool vflag, const bool eatom, const bool vatom,
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int &host_start, int **ilist, int **jnum,
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int &host_start, int **ilist, int **jnum,
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const double cpu_time, bool &success,
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const double cpu_time, bool &success,
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double *host_q, double **host_mu,
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double *host_q, double **host_mu,
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double *boxlo, double *prd);
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double *boxlo, double *prd);
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void dpl_gpu_compute(const int ago, const int inum,
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void dpl_gpu_compute(const int ago, const int inum,
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const int nall, double **host_x, int *host_type,
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const int nall, double **host_x, int *host_type,
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int *ilist, int *numj, int **firstneigh,
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int *ilist, int *numj, int **firstneigh,
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const bool eflag, const bool vflag, const bool eatom,
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const bool eflag, const bool vflag, const bool eatom,
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const bool vatom, int &host_start, const double cpu_time,
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const bool vatom, int &host_start, const double cpu_time,
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bool &success, double *host_q, double **host_mu,
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bool &success, double *host_q, double **host_mu,
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const int nlocal, double *boxlo, double *prd);
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const int nlocal, double *boxlo, double *prd);
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double dpl_gpu_bytes();
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double dpl_gpu_bytes();
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using namespace LAMMPS_NS;
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using namespace LAMMPS_NS;
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/* ---------------------------------------------------------------------- */
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/* ---------------------------------------------------------------------- */
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PairDipoleCutGPU::PairDipoleCutGPU(LAMMPS *lmp) : PairDipoleCut(lmp),
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PairLJCutDipoleCutGPU::PairLJCutDipoleCutGPU(LAMMPS *lmp) : PairLJCutDipoleCut(lmp),
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gpu_mode(GPU_FORCE)
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gpu_mode(GPU_FORCE)
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{
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{
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respa_enable = 0;
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respa_enable = 0;
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cpu_time = 0.0;
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cpu_time = 0.0;
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GPU_EXTRA::gpu_ready(lmp->modify, lmp->error);
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GPU_EXTRA::gpu_ready(lmp->modify, lmp->error);
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}
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}
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/* ----------------------------------------------------------------------
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/* ----------------------------------------------------------------------
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free all arrays
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free all arrays
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------------------------------------------------------------------------- */
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------------------------------------------------------------------------- */
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PairDipoleCutGPU::~PairDipoleCutGPU()
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PairLJCutDipoleCutGPU::~PairLJCutDipoleCutGPU()
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{
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{
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dpl_gpu_clear();
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dpl_gpu_clear();
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}
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}
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/* ---------------------------------------------------------------------- */
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/* ---------------------------------------------------------------------- */
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void PairDipoleCutGPU::compute(int eflag, int vflag)
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void PairLJCutDipoleCutGPU::compute(int eflag, int vflag)
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{
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{
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if (eflag || vflag) ev_setup(eflag,vflag);
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if (eflag || vflag) ev_setup(eflag,vflag);
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else evflag = vflag_fdotr = 0;
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else evflag = vflag_fdotr = 0;
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int nall = atom->nlocal + atom->nghost;
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int nall = atom->nlocal + atom->nghost;
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int inum, host_start;
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int inum, host_start;
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bool success = true;
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bool success = true;
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int *ilist, *numneigh, **firstneigh;
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int *ilist, *numneigh, **firstneigh;
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if (gpu_mode != GPU_FORCE) {
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if (gpu_mode != GPU_FORCE) {
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inum = atom->nlocal;
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inum = atom->nlocal;
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firstneigh = dpl_gpu_compute_n(neighbor->ago, inum, nall, atom->x,
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firstneigh = dpl_gpu_compute_n(neighbor->ago, inum, nall, atom->x,
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atom->type, domain->sublo, domain->subhi,
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atom->type, domain->sublo, domain->subhi,
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atom->tag, atom->nspecial, atom->special,
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atom->tag, atom->nspecial, atom->special,
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eflag, vflag, eflag_atom, vflag_atom,
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eflag, vflag, eflag_atom, vflag_atom,
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host_start, &ilist, &numneigh, cpu_time,
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host_start, &ilist, &numneigh, cpu_time,
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success, atom->q, atom->mu, domain->boxlo,
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success, atom->q, atom->mu, domain->boxlo,
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domain->prd);
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domain->prd);
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} else {
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} else {
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inum = list->inum;
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inum = list->inum;
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ilist = list->ilist;
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ilist = list->ilist;
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numneigh = list->numneigh;
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numneigh = list->numneigh;
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firstneigh = list->firstneigh;
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firstneigh = list->firstneigh;
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dpl_gpu_compute(neighbor->ago, inum, nall, atom->x, atom->type,
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dpl_gpu_compute(neighbor->ago, inum, nall, atom->x, atom->type,
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ilist, numneigh, firstneigh, eflag, vflag, eflag_atom,
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ilist, numneigh, firstneigh, eflag, vflag, eflag_atom,
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vflag_atom, host_start, cpu_time, success, atom->q,
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vflag_atom, host_start, cpu_time, success, atom->q,
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atom->mu, atom->nlocal, domain->boxlo, domain->prd);
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atom->mu, atom->nlocal, domain->boxlo, domain->prd);
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}
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}
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if (!success)
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if (!success)
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error->one(FLERR,"Insufficient memory on accelerator");
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error->one(FLERR,"Insufficient memory on accelerator");
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if (host_start<inum) {
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if (host_start<inum) {
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cpu_time = MPI_Wtime();
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cpu_time = MPI_Wtime();
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cpu_compute(host_start, inum, eflag, vflag, ilist, numneigh, firstneigh);
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cpu_compute(host_start, inum, eflag, vflag, ilist, numneigh, firstneigh);
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cpu_time = MPI_Wtime() - cpu_time;
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cpu_time = MPI_Wtime() - cpu_time;
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}
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}
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}
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}
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/* ----------------------------------------------------------------------
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/* ----------------------------------------------------------------------
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init specific to this pair style
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init specific to this pair style
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------------------------------------------------------------------------- */
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------------------------------------------------------------------------- */
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void PairDipoleCutGPU::init_style()
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void PairLJCutDipoleCutGPU::init_style()
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{
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{
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if (!atom->q_flag || !atom->mu_flag || !atom->torque_flag)
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if (!atom->q_flag || !atom->mu_flag || !atom->torque_flag)
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error->all(FLERR,"Pair dipole/cut/gpu requires atom attributes q, mu, torque");
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error->all(FLERR,"Pair dipole/cut/gpu requires atom attributes q, mu, torque");
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if (force->newton_pair)
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if (force->newton_pair)
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error->all(FLERR,"Cannot use newton pair with dipole/cut/gpu pair style");
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error->all(FLERR,"Cannot use newton pair with dipole/cut/gpu pair style");
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// Repeat cutsq calculation because done after call to init_style
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if (strcmp(update->unit_style,"electron") == 0)
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double maxcut = -1.0;
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error->all(FLERR,"Cannot (yet) use 'electron' units with dipoles");
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double cut;
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for (int i = 1; i <= atom->ntypes; i++) {
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// Repeat cutsq calculation because done after call to init_style
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for (int j = i; j <= atom->ntypes; j++) {
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double maxcut = -1.0;
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if (setflag[i][j] != 0 || (setflag[i][i] != 0 && setflag[j][j] != 0)) {
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double cut;
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cut = init_one(i,j);
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for (int i = 1; i <= atom->ntypes; i++) {
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cut *= cut;
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for (int j = i; j <= atom->ntypes; j++) {
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if (cut > maxcut)
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if (setflag[i][j] != 0 || (setflag[i][i] != 0 && setflag[j][j] != 0)) {
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maxcut = cut;
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cut = init_one(i,j);
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cutsq[i][j] = cutsq[j][i] = cut;
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cut *= cut;
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} else
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if (cut > maxcut)
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cutsq[i][j] = cutsq[j][i] = 0.0;
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maxcut = cut;
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}
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cutsq[i][j] = cutsq[j][i] = cut;
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}
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} else
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double cell_size = sqrt(maxcut) + neighbor->skin;
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cutsq[i][j] = cutsq[j][i] = 0.0;
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}
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int maxspecial=0;
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}
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if (atom->molecular)
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double cell_size = sqrt(maxcut) + neighbor->skin;
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maxspecial=atom->maxspecial;
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int success = dpl_gpu_init(atom->ntypes+1, cutsq, lj1, lj2, lj3, lj4,
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int maxspecial=0;
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offset, force->special_lj, atom->nlocal,
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if (atom->molecular)
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atom->nlocal+atom->nghost, 300, maxspecial,
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maxspecial=atom->maxspecial;
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cell_size, gpu_mode, screen, cut_ljsq, cut_coulsq,
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int success = dpl_gpu_init(atom->ntypes+1, cutsq, lj1, lj2, lj3, lj4,
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force->special_coul, force->qqrd2e);
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offset, force->special_lj, atom->nlocal,
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GPU_EXTRA::check_flag(success,error,world);
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atom->nlocal+atom->nghost, 300, maxspecial,
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cell_size, gpu_mode, screen, cut_ljsq, cut_coulsq,
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if (gpu_mode == GPU_FORCE) {
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force->special_coul, force->qqrd2e);
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int irequest = neighbor->request(this);
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GPU_EXTRA::check_flag(success,error,world);
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neighbor->requests[irequest]->half = 0;
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neighbor->requests[irequest]->full = 1;
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if (gpu_mode == GPU_FORCE) {
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}
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int irequest = neighbor->request(this);
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}
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neighbor->requests[irequest]->half = 0;
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neighbor->requests[irequest]->full = 1;
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/* ---------------------------------------------------------------------- */
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}
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}
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double PairDipoleCutGPU::memory_usage()
|
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{
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/* ---------------------------------------------------------------------- */
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double bytes = Pair::memory_usage();
|
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return bytes + dpl_gpu_bytes();
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double PairLJCutDipoleCutGPU::memory_usage()
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}
|
{
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|
double bytes = Pair::memory_usage();
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/* ---------------------------------------------------------------------- */
|
return bytes + dpl_gpu_bytes();
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|
}
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void PairDipoleCutGPU::cpu_compute(int start, int inum, int eflag, int vflag,
|
|
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int *ilist, int *numneigh,
|
/* ---------------------------------------------------------------------- */
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int **firstneigh)
|
|
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{
|
void PairLJCutDipoleCutGPU::cpu_compute(int start, int inum, int eflag, int vflag,
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int i,j,ii,jj,jnum,itype,jtype;
|
int *ilist, int *numneigh,
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double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul,fx,fy,fz;
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int **firstneigh)
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double rsq,rinv,r2inv,r6inv,r3inv,r5inv,r7inv;
|
{
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double forcecoulx,forcecouly,forcecoulz,crossx,crossy,crossz;
|
int i,j,ii,jj,jnum,itype,jtype;
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double tixcoul,tiycoul,tizcoul,tjxcoul,tjycoul,tjzcoul;
|
double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul,fx,fy,fz;
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double fq,pdotp,pidotr,pjdotr,pre1,pre2,pre3,pre4;
|
double rsq,rinv,r2inv,r6inv,r3inv,r5inv,r7inv;
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double forcelj,factor_coul,factor_lj;
|
double forcecoulx,forcecouly,forcecoulz,crossx,crossy,crossz;
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int *jlist;
|
double tixcoul,tiycoul,tizcoul,tjxcoul,tjycoul,tjzcoul;
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||||||
|
double fq,pdotp,pidotr,pjdotr,pre1,pre2,pre3,pre4;
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evdwl = ecoul = 0.0;
|
double forcelj,factor_coul,factor_lj;
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if (eflag || vflag) ev_setup(eflag,vflag);
|
int *jlist;
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else evflag = vflag_fdotr = 0;
|
|
||||||
|
evdwl = ecoul = 0.0;
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double **x = atom->x;
|
if (eflag || vflag) ev_setup(eflag,vflag);
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double **f = atom->f;
|
else evflag = vflag_fdotr = 0;
|
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double *q = atom->q;
|
|
||||||
double **mu = atom->mu;
|
double **x = atom->x;
|
||||||
double **torque = atom->torque;
|
double **f = atom->f;
|
||||||
int *type = atom->type;
|
double *q = atom->q;
|
||||||
double *special_coul = force->special_coul;
|
double **mu = atom->mu;
|
||||||
double *special_lj = force->special_lj;
|
double **torque = atom->torque;
|
||||||
double qqrd2e = force->qqrd2e;
|
int *type = atom->type;
|
||||||
|
double *special_coul = force->special_coul;
|
||||||
|
double *special_lj = force->special_lj;
|
||||||
// loop over neighbors of my atoms
|
double qqrd2e = force->qqrd2e;
|
||||||
|
|
||||||
for (ii = start; ii < inum; ii++) {
|
|
||||||
i = ilist[ii];
|
// loop over neighbors of my atoms
|
||||||
qtmp = q[i];
|
|
||||||
xtmp = x[i][0];
|
for (ii = start; ii < inum; ii++) {
|
||||||
ytmp = x[i][1];
|
i = ilist[ii];
|
||||||
ztmp = x[i][2];
|
qtmp = q[i];
|
||||||
itype = type[i];
|
xtmp = x[i][0];
|
||||||
jlist = firstneigh[i];
|
ytmp = x[i][1];
|
||||||
jnum = numneigh[i];
|
ztmp = x[i][2];
|
||||||
|
itype = type[i];
|
||||||
for (jj = 0; jj < jnum; jj++) {
|
jlist = firstneigh[i];
|
||||||
j = jlist[jj];
|
jnum = numneigh[i];
|
||||||
factor_lj = special_lj[sbmask(j)];
|
|
||||||
factor_coul = special_coul[sbmask(j)];
|
for (jj = 0; jj < jnum; jj++) {
|
||||||
j &= NEIGHMASK;
|
j = jlist[jj];
|
||||||
|
factor_lj = special_lj[sbmask(j)];
|
||||||
delx = xtmp - x[j][0];
|
factor_coul = special_coul[sbmask(j)];
|
||||||
dely = ytmp - x[j][1];
|
j &= NEIGHMASK;
|
||||||
delz = ztmp - x[j][2];
|
|
||||||
rsq = delx*delx + dely*dely + delz*delz;
|
delx = xtmp - x[j][0];
|
||||||
jtype = type[j];
|
dely = ytmp - x[j][1];
|
||||||
|
delz = ztmp - x[j][2];
|
||||||
if (rsq < cutsq[itype][jtype]) {
|
rsq = delx*delx + dely*dely + delz*delz;
|
||||||
r2inv = 1.0/rsq;
|
jtype = type[j];
|
||||||
rinv = sqrt(r2inv);
|
|
||||||
|
if (rsq < cutsq[itype][jtype]) {
|
||||||
// atom can have both a charge and dipole
|
r2inv = 1.0/rsq;
|
||||||
// i,j = charge-charge, dipole-dipole, dipole-charge, or charge-dipole
|
rinv = sqrt(r2inv);
|
||||||
|
|
||||||
forcecoulx = forcecouly = forcecoulz = 0.0;
|
// atom can have both a charge and dipole
|
||||||
tixcoul = tiycoul = tizcoul = 0.0;
|
// i,j = charge-charge, dipole-dipole, dipole-charge, or charge-dipole
|
||||||
tjxcoul = tjycoul = tjzcoul = 0.0;
|
|
||||||
|
forcecoulx = forcecouly = forcecoulz = 0.0;
|
||||||
if (rsq < cut_coulsq[itype][jtype]) {
|
tixcoul = tiycoul = tizcoul = 0.0;
|
||||||
|
tjxcoul = tjycoul = tjzcoul = 0.0;
|
||||||
if (qtmp != 0.0 && q[j] != 0.0) {
|
|
||||||
r3inv = r2inv*rinv;
|
if (rsq < cut_coulsq[itype][jtype]) {
|
||||||
pre1 = qtmp*q[j]*r3inv;
|
|
||||||
|
if (qtmp != 0.0 && q[j] != 0.0) {
|
||||||
forcecoulx += pre1*delx;
|
r3inv = r2inv*rinv;
|
||||||
forcecouly += pre1*dely;
|
pre1 = qtmp*q[j]*r3inv;
|
||||||
forcecoulz += pre1*delz;
|
|
||||||
}
|
forcecoulx += pre1*delx;
|
||||||
|
forcecouly += pre1*dely;
|
||||||
if (mu[i][3] > 0.0 && mu[j][3] > 0.0) {
|
forcecoulz += pre1*delz;
|
||||||
r3inv = r2inv*rinv;
|
}
|
||||||
r5inv = r3inv*r2inv;
|
|
||||||
r7inv = r5inv*r2inv;
|
if (mu[i][3] > 0.0 && mu[j][3] > 0.0) {
|
||||||
|
r3inv = r2inv*rinv;
|
||||||
pdotp = mu[i][0]*mu[j][0] + mu[i][1]*mu[j][1] + mu[i][2]*mu[j][2];
|
r5inv = r3inv*r2inv;
|
||||||
pidotr = mu[i][0]*delx + mu[i][1]*dely + mu[i][2]*delz;
|
r7inv = r5inv*r2inv;
|
||||||
pjdotr = mu[j][0]*delx + mu[j][1]*dely + mu[j][2]*delz;
|
|
||||||
|
pdotp = mu[i][0]*mu[j][0] + mu[i][1]*mu[j][1] + mu[i][2]*mu[j][2];
|
||||||
pre1 = 3.0*r5inv*pdotp - 15.0*r7inv*pidotr*pjdotr;
|
pidotr = mu[i][0]*delx + mu[i][1]*dely + mu[i][2]*delz;
|
||||||
pre2 = 3.0*r5inv*pjdotr;
|
pjdotr = mu[j][0]*delx + mu[j][1]*dely + mu[j][2]*delz;
|
||||||
pre3 = 3.0*r5inv*pidotr;
|
|
||||||
pre4 = -1.0*r3inv;
|
pre1 = 3.0*r5inv*pdotp - 15.0*r7inv*pidotr*pjdotr;
|
||||||
|
pre2 = 3.0*r5inv*pjdotr;
|
||||||
forcecoulx += pre1*delx + pre2*mu[i][0] + pre3*mu[j][0];
|
pre3 = 3.0*r5inv*pidotr;
|
||||||
forcecouly += pre1*dely + pre2*mu[i][1] + pre3*mu[j][1];
|
pre4 = -1.0*r3inv;
|
||||||
forcecoulz += pre1*delz + pre2*mu[i][2] + pre3*mu[j][2];
|
|
||||||
|
forcecoulx += pre1*delx + pre2*mu[i][0] + pre3*mu[j][0];
|
||||||
crossx = pre4 * (mu[i][1]*mu[j][2] - mu[i][2]*mu[j][1]);
|
forcecouly += pre1*dely + pre2*mu[i][1] + pre3*mu[j][1];
|
||||||
crossy = pre4 * (mu[i][2]*mu[j][0] - mu[i][0]*mu[j][2]);
|
forcecoulz += pre1*delz + pre2*mu[i][2] + pre3*mu[j][2];
|
||||||
crossz = pre4 * (mu[i][0]*mu[j][1] - mu[i][1]*mu[j][0]);
|
|
||||||
|
crossx = pre4 * (mu[i][1]*mu[j][2] - mu[i][2]*mu[j][1]);
|
||||||
tixcoul += crossx + pre2 * (mu[i][1]*delz - mu[i][2]*dely);
|
crossy = pre4 * (mu[i][2]*mu[j][0] - mu[i][0]*mu[j][2]);
|
||||||
tiycoul += crossy + pre2 * (mu[i][2]*delx - mu[i][0]*delz);
|
crossz = pre4 * (mu[i][0]*mu[j][1] - mu[i][1]*mu[j][0]);
|
||||||
tizcoul += crossz + pre2 * (mu[i][0]*dely - mu[i][1]*delx);
|
|
||||||
tjxcoul += -crossx + pre3 * (mu[j][1]*delz - mu[j][2]*dely);
|
tixcoul += crossx + pre2 * (mu[i][1]*delz - mu[i][2]*dely);
|
||||||
tjycoul += -crossy + pre3 * (mu[j][2]*delx - mu[j][0]*delz);
|
tiycoul += crossy + pre2 * (mu[i][2]*delx - mu[i][0]*delz);
|
||||||
tjzcoul += -crossz + pre3 * (mu[j][0]*dely - mu[j][1]*delx);
|
tizcoul += crossz + pre2 * (mu[i][0]*dely - mu[i][1]*delx);
|
||||||
}
|
tjxcoul += -crossx + pre3 * (mu[j][1]*delz - mu[j][2]*dely);
|
||||||
|
tjycoul += -crossy + pre3 * (mu[j][2]*delx - mu[j][0]*delz);
|
||||||
if (mu[i][3] > 0.0 && q[j] != 0.0) {
|
tjzcoul += -crossz + pre3 * (mu[j][0]*dely - mu[j][1]*delx);
|
||||||
r3inv = r2inv*rinv;
|
}
|
||||||
r5inv = r3inv*r2inv;
|
|
||||||
pidotr = mu[i][0]*delx + mu[i][1]*dely + mu[i][2]*delz;
|
if (mu[i][3] > 0.0 && q[j] != 0.0) {
|
||||||
pre1 = 3.0*q[j]*r5inv * pidotr;
|
r3inv = r2inv*rinv;
|
||||||
pre2 = q[j]*r3inv;
|
r5inv = r3inv*r2inv;
|
||||||
|
pidotr = mu[i][0]*delx + mu[i][1]*dely + mu[i][2]*delz;
|
||||||
forcecoulx += pre2*mu[i][0] - pre1*delx;
|
pre1 = 3.0*q[j]*r5inv * pidotr;
|
||||||
forcecouly += pre2*mu[i][1] - pre1*dely;
|
pre2 = q[j]*r3inv;
|
||||||
forcecoulz += pre2*mu[i][2] - pre1*delz;
|
|
||||||
tixcoul += pre2 * (mu[i][1]*delz - mu[i][2]*dely);
|
forcecoulx += pre2*mu[i][0] - pre1*delx;
|
||||||
tiycoul += pre2 * (mu[i][2]*delx - mu[i][0]*delz);
|
forcecouly += pre2*mu[i][1] - pre1*dely;
|
||||||
tizcoul += pre2 * (mu[i][0]*dely - mu[i][1]*delx);
|
forcecoulz += pre2*mu[i][2] - pre1*delz;
|
||||||
}
|
tixcoul += pre2 * (mu[i][1]*delz - mu[i][2]*dely);
|
||||||
|
tiycoul += pre2 * (mu[i][2]*delx - mu[i][0]*delz);
|
||||||
if (mu[j][3] > 0.0 && qtmp != 0.0) {
|
tizcoul += pre2 * (mu[i][0]*dely - mu[i][1]*delx);
|
||||||
r3inv = r2inv*rinv;
|
}
|
||||||
r5inv = r3inv*r2inv;
|
|
||||||
pjdotr = mu[j][0]*delx + mu[j][1]*dely + mu[j][2]*delz;
|
if (mu[j][3] > 0.0 && qtmp != 0.0) {
|
||||||
pre1 = 3.0*qtmp*r5inv * pjdotr;
|
r3inv = r2inv*rinv;
|
||||||
pre2 = qtmp*r3inv;
|
r5inv = r3inv*r2inv;
|
||||||
|
pjdotr = mu[j][0]*delx + mu[j][1]*dely + mu[j][2]*delz;
|
||||||
forcecoulx += pre1*delx - pre2*mu[j][0];
|
pre1 = 3.0*qtmp*r5inv * pjdotr;
|
||||||
forcecouly += pre1*dely - pre2*mu[j][1];
|
pre2 = qtmp*r3inv;
|
||||||
forcecoulz += pre1*delz - pre2*mu[j][2];
|
|
||||||
tjxcoul += -pre2 * (mu[j][1]*delz - mu[j][2]*dely);
|
forcecoulx += pre1*delx - pre2*mu[j][0];
|
||||||
tjycoul += -pre2 * (mu[j][2]*delx - mu[j][0]*delz);
|
forcecouly += pre1*dely - pre2*mu[j][1];
|
||||||
tjzcoul += -pre2 * (mu[j][0]*dely - mu[j][1]*delx);
|
forcecoulz += pre1*delz - pre2*mu[j][2];
|
||||||
}
|
tjxcoul += -pre2 * (mu[j][1]*delz - mu[j][2]*dely);
|
||||||
}
|
tjycoul += -pre2 * (mu[j][2]*delx - mu[j][0]*delz);
|
||||||
|
tjzcoul += -pre2 * (mu[j][0]*dely - mu[j][1]*delx);
|
||||||
// LJ interaction
|
}
|
||||||
|
}
|
||||||
if (rsq < cut_ljsq[itype][jtype]) {
|
|
||||||
r6inv = r2inv*r2inv*r2inv;
|
// LJ interaction
|
||||||
forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]);
|
|
||||||
forcelj *= factor_lj * r2inv;
|
if (rsq < cut_ljsq[itype][jtype]) {
|
||||||
} else forcelj = 0.0;
|
r6inv = r2inv*r2inv*r2inv;
|
||||||
|
forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]);
|
||||||
// total force
|
forcelj *= factor_lj * r2inv;
|
||||||
|
} else forcelj = 0.0;
|
||||||
fq = factor_coul*qqrd2e;
|
|
||||||
fx = fq*forcecoulx + delx*forcelj;
|
// total force
|
||||||
fy = fq*forcecouly + dely*forcelj;
|
|
||||||
fz = fq*forcecoulz + delz*forcelj;
|
fq = factor_coul*qqrd2e;
|
||||||
|
fx = fq*forcecoulx + delx*forcelj;
|
||||||
// force & torque accumulation
|
fy = fq*forcecouly + dely*forcelj;
|
||||||
|
fz = fq*forcecoulz + delz*forcelj;
|
||||||
f[i][0] += fx;
|
|
||||||
f[i][1] += fy;
|
// force & torque accumulation
|
||||||
f[i][2] += fz;
|
|
||||||
torque[i][0] += fq*tixcoul;
|
f[i][0] += fx;
|
||||||
torque[i][1] += fq*tiycoul;
|
f[i][1] += fy;
|
||||||
torque[i][2] += fq*tizcoul;
|
f[i][2] += fz;
|
||||||
|
torque[i][0] += fq*tixcoul;
|
||||||
if (eflag) {
|
torque[i][1] += fq*tiycoul;
|
||||||
if (rsq < cut_coulsq[itype][jtype]) {
|
torque[i][2] += fq*tizcoul;
|
||||||
ecoul = qtmp*q[j]*rinv;
|
|
||||||
if (mu[i][3] > 0.0 && mu[j][3] > 0.0)
|
if (eflag) {
|
||||||
ecoul += r3inv*pdotp - 3.0*r5inv*pidotr*pjdotr;
|
if (rsq < cut_coulsq[itype][jtype]) {
|
||||||
if (mu[i][3] > 0.0 && q[j] != 0.0)
|
ecoul = qtmp*q[j]*rinv;
|
||||||
ecoul += -q[j]*r3inv*pidotr;
|
if (mu[i][3] > 0.0 && mu[j][3] > 0.0)
|
||||||
if (mu[j][3] > 0.0 && qtmp != 0.0)
|
ecoul += r3inv*pdotp - 3.0*r5inv*pidotr*pjdotr;
|
||||||
ecoul += qtmp*r3inv*pjdotr;
|
if (mu[i][3] > 0.0 && q[j] != 0.0)
|
||||||
ecoul *= factor_coul*qqrd2e;
|
ecoul += -q[j]*r3inv*pidotr;
|
||||||
} else ecoul = 0.0;
|
if (mu[j][3] > 0.0 && qtmp != 0.0)
|
||||||
|
ecoul += qtmp*r3inv*pjdotr;
|
||||||
if (rsq < cut_ljsq[itype][jtype]) {
|
ecoul *= factor_coul*qqrd2e;
|
||||||
evdwl = r6inv*(lj3[itype][jtype]*r6inv-lj4[itype][jtype]) -
|
} else ecoul = 0.0;
|
||||||
offset[itype][jtype];
|
|
||||||
evdwl *= factor_lj;
|
if (rsq < cut_ljsq[itype][jtype]) {
|
||||||
} else evdwl = 0.0;
|
evdwl = r6inv*(lj3[itype][jtype]*r6inv-lj4[itype][jtype]) -
|
||||||
}
|
offset[itype][jtype];
|
||||||
|
evdwl *= factor_lj;
|
||||||
if (evflag) ev_tally_xyz_full(i,evdwl,ecoul,fx,fy,fz,delx,dely,delz);
|
} else evdwl = 0.0;
|
||||||
}
|
}
|
||||||
}
|
|
||||||
}
|
if (evflag) ev_tally_xyz_full(i,evdwl,ecoul,fx,fy,fz,delx,dely,delz);
|
||||||
}
|
}
|
||||||
|
}
|
||||||
|
}
|
||||||
|
}
|
||||||
130
src/GPU/pair_dipole_cut_gpu.h → src/GPU/pair_lj_cut_dipole_cut_gpu.h
Normal file → Executable file
130
src/GPU/pair_dipole_cut_gpu.h → src/GPU/pair_lj_cut_dipole_cut_gpu.h
Normal file → Executable file
@ -1,63 +1,67 @@
|
|||||||
/* ----------------------------------------------------------------------
|
/* ----------------------------------------------------------------------
|
||||||
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
|
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
|
||||||
http://lammps.sandia.gov, Sandia National Laboratories
|
http://lammps.sandia.gov, Sandia National Laboratories
|
||||||
Steve Plimpton, sjplimp@sandia.gov
|
Steve Plimpton, sjplimp@sandia.gov
|
||||||
|
|
||||||
Copyright (2003) Sandia Corporation. Under the terms of Contract
|
Copyright (2003) Sandia Corporation. Under the terms of Contract
|
||||||
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
|
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
|
||||||
certain rights in this software. This software is distributed under
|
certain rights in this software. This software is distributed under
|
||||||
the GNU General Public License.
|
the GNU General Public License.
|
||||||
|
|
||||||
See the README file in the top-level LAMMPS directory.
|
See the README file in the top-level LAMMPS directory.
|
||||||
------------------------------------------------------------------------- */
|
------------------------------------------------------------------------- */
|
||||||
|
|
||||||
#ifdef PAIR_CLASS
|
#ifdef PAIR_CLASS
|
||||||
|
|
||||||
PairStyle(dipole/cut/gpu,PairDipoleCutGPU)
|
PairStyle(lj/cut/dipole/cut/gpu,PairLJCutDipoleCutGPU)
|
||||||
|
|
||||||
#else
|
#else
|
||||||
|
|
||||||
#ifndef LMP_PAIR_DIPOLE_CUT_GPU_H
|
#ifndef LMP_PAIR_LJ_CUT_DIPOLE_CUT_GPU_H
|
||||||
#define LMP_PAIR_DIPOLE_CUT_GPU_H
|
#define LMP_PAIR_LJ_CUT_DIPOLE_CUT_GPU_H
|
||||||
|
|
||||||
#include "pair_dipole_cut.h"
|
#include "pair_lj_cut_dipole_cut.h"
|
||||||
|
|
||||||
namespace LAMMPS_NS {
|
namespace LAMMPS_NS {
|
||||||
|
|
||||||
class PairDipoleCutGPU : public PairDipoleCut {
|
class PairLJCutDipoleCutGPU : public PairLJCutDipoleCut {
|
||||||
public:
|
public:
|
||||||
PairDipoleCutGPU(LAMMPS *lmp);
|
PairLJCutDipoleCutGPU(LAMMPS *lmp);
|
||||||
~PairDipoleCutGPU();
|
~PairLJCutDipoleCutGPU();
|
||||||
void cpu_compute(int, int, int, int, int *, int *, int **);
|
void cpu_compute(int, int, int, int, int *, int *, int **);
|
||||||
void compute(int, int);
|
void compute(int, int);
|
||||||
void init_style();
|
void init_style();
|
||||||
double memory_usage();
|
double memory_usage();
|
||||||
|
|
||||||
enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH };
|
enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH };
|
||||||
|
|
||||||
private:
|
private:
|
||||||
int gpu_mode;
|
int gpu_mode;
|
||||||
double cpu_time;
|
double cpu_time;
|
||||||
int *gpulist;
|
int *gpulist;
|
||||||
};
|
};
|
||||||
|
|
||||||
}
|
}
|
||||||
#endif
|
#endif
|
||||||
#endif
|
#endif
|
||||||
|
|
||||||
/* ERROR/WARNING messages:
|
/* ERROR/WARNING messages:
|
||||||
|
|
||||||
E: Insufficient memory on accelerator
|
E: Insufficient memory on accelerator
|
||||||
|
|
||||||
There is insufficient memory on one of the devices specified for the gpu
|
There is insufficient memory on one of the devices specified for the gpu
|
||||||
package
|
package
|
||||||
|
|
||||||
E: Pair dipole/cut/gpu requires atom attributes q, mu, torque
|
E: Pair dipole/cut/gpu requires atom attributes q, mu, torque
|
||||||
|
|
||||||
The atom style defined does not have this attribute.
|
The atom style defined does not have this attribute.
|
||||||
|
|
||||||
E: Cannot use newton pair with dipole/cut/gpu pair style
|
E: Cannot use newton pair with dipole/cut/gpu pair style
|
||||||
|
|
||||||
Self-explanatory.
|
Self-explanatory.
|
||||||
|
|
||||||
*/
|
E: Cannot (yet) use 'electron' units with dipoles
|
||||||
|
|
||||||
|
This feature is not yet supported.
|
||||||
|
|
||||||
|
*/
|
||||||
797
src/GPU/pair_dipole_sf_gpu.cpp → src/GPU/pair_lj_sf_dipole_sf_gpu.cpp
Normal file → Executable file
797
src/GPU/pair_dipole_sf_gpu.cpp → src/GPU/pair_lj_sf_dipole_sf_gpu.cpp
Normal file → Executable file
@ -1,397 +1,400 @@
|
|||||||
/* ----------------------------------------------------------------------
|
/* ----------------------------------------------------------------------
|
||||||
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
|
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
|
||||||
http://lammps.sandia.gov, Sandia National Laboratories
|
http://lammps.sandia.gov, Sandia National Laboratories
|
||||||
Steve Plimpton, sjplimp@sandia.gov
|
Steve Plimpton, sjplimp@sandia.gov
|
||||||
|
|
||||||
Copyright (2003) Sandia Corporation. Under the terms of Contract
|
Copyright (2003) Sandia Corporation. Under the terms of Contract
|
||||||
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
|
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
|
||||||
certain rights in this software. This software is distributed under
|
certain rights in this software. This software is distributed under
|
||||||
the GNU General Public License.
|
the GNU General Public License.
|
||||||
|
|
||||||
See the README file in the top-level LAMMPS directory.
|
See the README file in the top-level LAMMPS directory.
|
||||||
------------------------------------------------------------------------- */
|
------------------------------------------------------------------------- */
|
||||||
|
|
||||||
/* ----------------------------------------------------------------------
|
/* ----------------------------------------------------------------------
|
||||||
Contributing author: Trung Dac Nguyen (ORNL)
|
Contributing author: Trung Dac Nguyen (ORNL)
|
||||||
------------------------------------------------------------------------- */
|
------------------------------------------------------------------------- */
|
||||||
|
|
||||||
#include "lmptype.h"
|
#include "lmptype.h"
|
||||||
#include "math.h"
|
#include "math.h"
|
||||||
#include "stdio.h"
|
#include "stdio.h"
|
||||||
#include "stdlib.h"
|
#include "stdlib.h"
|
||||||
#include "pair_dipole_sf_gpu.h"
|
#include "pair_lj_sf_dipole_sf_gpu.h"
|
||||||
#include "atom.h"
|
#include "atom.h"
|
||||||
#include "atom_vec.h"
|
#include "atom_vec.h"
|
||||||
#include "comm.h"
|
#include "comm.h"
|
||||||
#include "force.h"
|
#include "force.h"
|
||||||
#include "neighbor.h"
|
#include "neighbor.h"
|
||||||
#include "neigh_list.h"
|
#include "neigh_list.h"
|
||||||
#include "integrate.h"
|
#include "integrate.h"
|
||||||
#include "memory.h"
|
#include "memory.h"
|
||||||
#include "error.h"
|
#include "error.h"
|
||||||
#include "neigh_request.h"
|
#include "neigh_request.h"
|
||||||
#include "universe.h"
|
#include "universe.h"
|
||||||
#include "update.h"
|
#include "update.h"
|
||||||
#include "domain.h"
|
#include "domain.h"
|
||||||
#include "string.h"
|
#include "string.h"
|
||||||
#include "gpu_extra.h"
|
#include "gpu_extra.h"
|
||||||
|
|
||||||
// External functions from cuda library for atom decomposition
|
// External functions from cuda library for atom decomposition
|
||||||
|
|
||||||
int dplsf_gpu_init(const int ntypes, double **cutsq, double **host_lj1,
|
int dplsf_gpu_init(const int ntypes, double **cutsq, double **host_lj1,
|
||||||
double **host_lj2, double **host_lj3, double **host_lj4,
|
double **host_lj2, double **host_lj3, double **host_lj4,
|
||||||
double *special_lj, const int nlocal,
|
double *special_lj, const int nlocal,
|
||||||
const int nall, const int max_nbors, const int maxspecial,
|
const int nall, const int max_nbors, const int maxspecial,
|
||||||
const double cell_size, int &gpu_mode, FILE *screen,
|
const double cell_size, int &gpu_mode, FILE *screen,
|
||||||
double **host_cut_ljsq, double **host_cut_coulsq,
|
double **host_cut_ljsq, double **host_cut_coulsq,
|
||||||
double *host_special_coul, const double qqrd2e);
|
double *host_special_coul, const double qqrd2e);
|
||||||
void dplsf_gpu_clear();
|
void dplsf_gpu_clear();
|
||||||
int ** dplsf_gpu_compute_n(const int ago, const int inum,
|
int ** dplsf_gpu_compute_n(const int ago, const int inum,
|
||||||
const int nall, double **host_x, int *host_type,
|
const int nall, double **host_x, int *host_type,
|
||||||
double *sublo, double *subhi, int *tag, int **nspecial,
|
double *sublo, double *subhi, int *tag, int **nspecial,
|
||||||
int **special, const bool eflag, const bool vflag,
|
int **special, const bool eflag, const bool vflag,
|
||||||
const bool eatom, const bool vatom, int &host_start,
|
const bool eatom, const bool vatom, int &host_start,
|
||||||
int **ilist, int **jnum, const double cpu_time,
|
int **ilist, int **jnum, const double cpu_time,
|
||||||
bool &success, double *host_q, double **host_mu,
|
bool &success, double *host_q, double **host_mu,
|
||||||
double *boxlo, double *prd);
|
double *boxlo, double *prd);
|
||||||
void dplsf_gpu_compute(const int ago, const int inum,
|
void dplsf_gpu_compute(const int ago, const int inum,
|
||||||
const int nall, double **host_x, int *host_type,
|
const int nall, double **host_x, int *host_type,
|
||||||
int *ilist, int *numj, int **firstneigh,
|
int *ilist, int *numj, int **firstneigh,
|
||||||
const bool eflag, const bool vflag, const bool eatom,
|
const bool eflag, const bool vflag, const bool eatom,
|
||||||
const bool vatom, int &host_start, const double cpu_time,
|
const bool vatom, int &host_start, const double cpu_time,
|
||||||
bool &success, double *host_q, double **host_mu, const int nlocal,
|
bool &success, double *host_q, double **host_mu, const int nlocal,
|
||||||
double *boxlo, double *prd);
|
double *boxlo, double *prd);
|
||||||
double dplsf_gpu_bytes();
|
double dplsf_gpu_bytes();
|
||||||
|
|
||||||
using namespace LAMMPS_NS;
|
using namespace LAMMPS_NS;
|
||||||
|
|
||||||
/* ---------------------------------------------------------------------- */
|
/* ---------------------------------------------------------------------- */
|
||||||
|
|
||||||
PairDipoleSFGPU::PairDipoleSFGPU(LAMMPS *lmp) : PairDipoleSF(lmp),
|
PairLJSFDipoleSFGPU::PairLJSFDipoleSFGPU(LAMMPS *lmp) : PairLJSFDipoleSF(lmp),
|
||||||
gpu_mode(GPU_FORCE)
|
gpu_mode(GPU_FORCE)
|
||||||
{
|
{
|
||||||
respa_enable = 0;
|
respa_enable = 0;
|
||||||
cpu_time = 0.0;
|
cpu_time = 0.0;
|
||||||
GPU_EXTRA::gpu_ready(lmp->modify, lmp->error);
|
GPU_EXTRA::gpu_ready(lmp->modify, lmp->error);
|
||||||
}
|
}
|
||||||
|
|
||||||
/* ----------------------------------------------------------------------
|
/* ----------------------------------------------------------------------
|
||||||
free all arrays
|
free all arrays
|
||||||
------------------------------------------------------------------------- */
|
------------------------------------------------------------------------- */
|
||||||
|
|
||||||
PairDipoleSFGPU::~PairDipoleSFGPU()
|
PairLJSFDipoleSFGPU::~PairLJSFDipoleSFGPU()
|
||||||
{
|
{
|
||||||
dplsf_gpu_clear();
|
dplsf_gpu_clear();
|
||||||
}
|
}
|
||||||
|
|
||||||
/* ---------------------------------------------------------------------- */
|
/* ---------------------------------------------------------------------- */
|
||||||
|
|
||||||
void PairDipoleSFGPU::compute(int eflag, int vflag)
|
void PairLJSFDipoleSFGPU::compute(int eflag, int vflag)
|
||||||
{
|
{
|
||||||
if (eflag || vflag) ev_setup(eflag,vflag);
|
if (eflag || vflag) ev_setup(eflag,vflag);
|
||||||
else evflag = vflag_fdotr = 0;
|
else evflag = vflag_fdotr = 0;
|
||||||
|
|
||||||
int nall = atom->nlocal + atom->nghost;
|
int nall = atom->nlocal + atom->nghost;
|
||||||
int inum, host_start;
|
int inum, host_start;
|
||||||
|
|
||||||
bool success = true;
|
bool success = true;
|
||||||
int *ilist, *numneigh, **firstneigh;
|
int *ilist, *numneigh, **firstneigh;
|
||||||
if (gpu_mode != GPU_FORCE) {
|
if (gpu_mode != GPU_FORCE) {
|
||||||
inum = atom->nlocal;
|
inum = atom->nlocal;
|
||||||
firstneigh = dplsf_gpu_compute_n(neighbor->ago, inum, nall, atom->x,
|
firstneigh = dplsf_gpu_compute_n(neighbor->ago, inum, nall, atom->x,
|
||||||
atom->type, domain->sublo, domain->subhi,
|
atom->type, domain->sublo, domain->subhi,
|
||||||
atom->tag, atom->nspecial, atom->special,
|
atom->tag, atom->nspecial, atom->special,
|
||||||
eflag, vflag, eflag_atom, vflag_atom,
|
eflag, vflag, eflag_atom, vflag_atom,
|
||||||
host_start, &ilist, &numneigh, cpu_time,
|
host_start, &ilist, &numneigh, cpu_time,
|
||||||
success, atom->q, atom->mu, domain->boxlo,
|
success, atom->q, atom->mu, domain->boxlo,
|
||||||
domain->prd);
|
domain->prd);
|
||||||
} else {
|
} else {
|
||||||
inum = list->inum;
|
inum = list->inum;
|
||||||
ilist = list->ilist;
|
ilist = list->ilist;
|
||||||
numneigh = list->numneigh;
|
numneigh = list->numneigh;
|
||||||
firstneigh = list->firstneigh;
|
firstneigh = list->firstneigh;
|
||||||
dplsf_gpu_compute(neighbor->ago, inum, nall, atom->x, atom->type,
|
dplsf_gpu_compute(neighbor->ago, inum, nall, atom->x, atom->type,
|
||||||
ilist, numneigh, firstneigh, eflag, vflag, eflag_atom,
|
ilist, numneigh, firstneigh, eflag, vflag, eflag_atom,
|
||||||
vflag_atom, host_start, cpu_time, success, atom->q,
|
vflag_atom, host_start, cpu_time, success, atom->q,
|
||||||
atom->mu, atom->nlocal, domain->boxlo, domain->prd);
|
atom->mu, atom->nlocal, domain->boxlo, domain->prd);
|
||||||
}
|
}
|
||||||
if (!success)
|
if (!success)
|
||||||
error->one(FLERR,"Insufficient memory on accelerator");
|
error->one(FLERR,"Insufficient memory on accelerator");
|
||||||
|
|
||||||
if (host_start<inum) {
|
if (host_start<inum) {
|
||||||
cpu_time = MPI_Wtime();
|
cpu_time = MPI_Wtime();
|
||||||
cpu_compute(host_start, inum, eflag, vflag, ilist, numneigh, firstneigh);
|
cpu_compute(host_start, inum, eflag, vflag, ilist, numneigh, firstneigh);
|
||||||
cpu_time = MPI_Wtime() - cpu_time;
|
cpu_time = MPI_Wtime() - cpu_time;
|
||||||
}
|
}
|
||||||
}
|
}
|
||||||
|
|
||||||
/* ----------------------------------------------------------------------
|
/* ----------------------------------------------------------------------
|
||||||
init specific to this pair style
|
init specific to this pair style
|
||||||
------------------------------------------------------------------------- */
|
------------------------------------------------------------------------- */
|
||||||
|
|
||||||
void PairDipoleSFGPU::init_style()
|
void PairLJSFDipoleSFGPU::init_style()
|
||||||
{
|
{
|
||||||
if (!atom->q_flag || !atom->mu_flag || !atom->torque_flag)
|
if (!atom->q_flag || !atom->mu_flag || !atom->torque_flag)
|
||||||
error->all(FLERR,"Pair dipole/sf/gpu requires atom attributes q, mu, torque");
|
error->all(FLERR,"Pair dipole/sf/gpu requires atom attributes q, mu, torque");
|
||||||
|
|
||||||
if (force->newton_pair)
|
if (force->newton_pair)
|
||||||
error->all(FLERR,"Cannot use newton pair with dipole/sf/gpu pair style");
|
error->all(FLERR,"Cannot use newton pair with dipole/sf/gpu pair style");
|
||||||
|
|
||||||
// Repeat cutsq calculation because done after call to init_style
|
if (strcmp(update->unit_style,"electron") == 0)
|
||||||
double maxcut = -1.0;
|
error->all(FLERR,"Cannot (yet) use 'electron' units with dipoles");
|
||||||
double cut;
|
|
||||||
for (int i = 1; i <= atom->ntypes; i++) {
|
// Repeat cutsq calculation because done after call to init_style
|
||||||
for (int j = i; j <= atom->ntypes; j++) {
|
double maxcut = -1.0;
|
||||||
if (setflag[i][j] != 0 || (setflag[i][i] != 0 && setflag[j][j] != 0)) {
|
double cut;
|
||||||
cut = init_one(i,j);
|
for (int i = 1; i <= atom->ntypes; i++) {
|
||||||
cut *= cut;
|
for (int j = i; j <= atom->ntypes; j++) {
|
||||||
if (cut > maxcut)
|
if (setflag[i][j] != 0 || (setflag[i][i] != 0 && setflag[j][j] != 0)) {
|
||||||
maxcut = cut;
|
cut = init_one(i,j);
|
||||||
cutsq[i][j] = cutsq[j][i] = cut;
|
cut *= cut;
|
||||||
} else
|
if (cut > maxcut)
|
||||||
cutsq[i][j] = cutsq[j][i] = 0.0;
|
maxcut = cut;
|
||||||
}
|
cutsq[i][j] = cutsq[j][i] = cut;
|
||||||
}
|
} else
|
||||||
double cell_size = sqrt(maxcut) + neighbor->skin;
|
cutsq[i][j] = cutsq[j][i] = 0.0;
|
||||||
|
}
|
||||||
int maxspecial=0;
|
}
|
||||||
if (atom->molecular)
|
double cell_size = sqrt(maxcut) + neighbor->skin;
|
||||||
maxspecial=atom->maxspecial;
|
|
||||||
int success = dplsf_gpu_init(atom->ntypes+1, cutsq, lj1, lj2, lj3, lj4,
|
int maxspecial=0;
|
||||||
force->special_lj, atom->nlocal,
|
if (atom->molecular)
|
||||||
atom->nlocal+atom->nghost, 300, maxspecial,
|
maxspecial=atom->maxspecial;
|
||||||
cell_size, gpu_mode, screen, cut_ljsq, cut_coulsq,
|
int success = dplsf_gpu_init(atom->ntypes+1, cutsq, lj1, lj2, lj3, lj4,
|
||||||
force->special_coul, force->qqrd2e);
|
force->special_lj, atom->nlocal,
|
||||||
GPU_EXTRA::check_flag(success,error,world);
|
atom->nlocal+atom->nghost, 300, maxspecial,
|
||||||
|
cell_size, gpu_mode, screen, cut_ljsq, cut_coulsq,
|
||||||
if (gpu_mode == GPU_FORCE) {
|
force->special_coul, force->qqrd2e);
|
||||||
int irequest = neighbor->request(this);
|
GPU_EXTRA::check_flag(success,error,world);
|
||||||
neighbor->requests[irequest]->half = 0;
|
|
||||||
neighbor->requests[irequest]->full = 1;
|
if (gpu_mode == GPU_FORCE) {
|
||||||
}
|
int irequest = neighbor->request(this);
|
||||||
}
|
neighbor->requests[irequest]->half = 0;
|
||||||
|
neighbor->requests[irequest]->full = 1;
|
||||||
/* ---------------------------------------------------------------------- */
|
}
|
||||||
|
}
|
||||||
double PairDipoleSFGPU::memory_usage()
|
|
||||||
{
|
/* ---------------------------------------------------------------------- */
|
||||||
double bytes = Pair::memory_usage();
|
|
||||||
return bytes + dplsf_gpu_bytes();
|
double PairLJSFDipoleSFGPU::memory_usage()
|
||||||
}
|
{
|
||||||
|
double bytes = Pair::memory_usage();
|
||||||
/* ---------------------------------------------------------------------- */
|
return bytes + dplsf_gpu_bytes();
|
||||||
|
}
|
||||||
void PairDipoleSFGPU::cpu_compute(int start, int inum, int eflag, int vflag,
|
|
||||||
int *ilist, int *numneigh,
|
/* ---------------------------------------------------------------------- */
|
||||||
int **firstneigh)
|
|
||||||
{
|
void PairLJSFDipoleSFGPU::cpu_compute(int start, int inum, int eflag, int vflag,
|
||||||
int i,j,ii,jj,jnum,itype,jtype;
|
int *ilist, int *numneigh,
|
||||||
double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul,fx,fy,fz;
|
int **firstneigh)
|
||||||
double rsq,rinv,r2inv,r6inv,r3inv,r5inv;
|
{
|
||||||
double forcecoulx,forcecouly,forcecoulz,crossx,crossy,crossz;
|
int i,j,ii,jj,jnum,itype,jtype;
|
||||||
double tixcoul,tiycoul,tizcoul,tjxcoul,tjycoul,tjzcoul;
|
double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul,fx,fy,fz;
|
||||||
double fq,pdotp,pidotr,pjdotr,pre1,pre2,pre3,pre4;
|
double rsq,rinv,r2inv,r6inv,r3inv,r5inv;
|
||||||
double forcelj,factor_coul,factor_lj;
|
double forcecoulx,forcecouly,forcecoulz,crossx,crossy,crossz;
|
||||||
double presf,afac,bfac,pqfac,qpfac,forceljcut,forceljsf;
|
double tixcoul,tiycoul,tizcoul,tjxcoul,tjycoul,tjzcoul;
|
||||||
double aforcecoulx,aforcecouly,aforcecoulz;
|
double fq,pdotp,pidotr,pjdotr,pre1,pre2,pre3,pre4;
|
||||||
double bforcecoulx,bforcecouly,bforcecoulz;
|
double forcelj,factor_coul,factor_lj;
|
||||||
double rcutlj2inv, rcutcoul2inv,rcutlj6inv;
|
double presf,afac,bfac,pqfac,qpfac,forceljcut,forceljsf;
|
||||||
int *jlist;
|
double aforcecoulx,aforcecouly,aforcecoulz;
|
||||||
|
double bforcecoulx,bforcecouly,bforcecoulz;
|
||||||
evdwl = ecoul = 0.0;
|
double rcutlj2inv, rcutcoul2inv,rcutlj6inv;
|
||||||
if (eflag || vflag) ev_setup(eflag,vflag);
|
int *jlist;
|
||||||
else evflag = vflag_fdotr = 0;
|
|
||||||
|
evdwl = ecoul = 0.0;
|
||||||
double **x = atom->x;
|
if (eflag || vflag) ev_setup(eflag,vflag);
|
||||||
double **f = atom->f;
|
else evflag = vflag_fdotr = 0;
|
||||||
double *q = atom->q;
|
|
||||||
double **mu = atom->mu;
|
double **x = atom->x;
|
||||||
double **torque = atom->torque;
|
double **f = atom->f;
|
||||||
int *type = atom->type;
|
double *q = atom->q;
|
||||||
double *special_coul = force->special_coul;
|
double **mu = atom->mu;
|
||||||
double *special_lj = force->special_lj;
|
double **torque = atom->torque;
|
||||||
double qqrd2e = force->qqrd2e;
|
int *type = atom->type;
|
||||||
|
double *special_coul = force->special_coul;
|
||||||
|
double *special_lj = force->special_lj;
|
||||||
// loop over neighbors of my atoms
|
double qqrd2e = force->qqrd2e;
|
||||||
|
|
||||||
for (ii = start; ii < inum; ii++) {
|
|
||||||
i = ilist[ii];
|
// loop over neighbors of my atoms
|
||||||
qtmp = q[i];
|
|
||||||
xtmp = x[i][0];
|
for (ii = start; ii < inum; ii++) {
|
||||||
ytmp = x[i][1];
|
i = ilist[ii];
|
||||||
ztmp = x[i][2];
|
qtmp = q[i];
|
||||||
itype = type[i];
|
xtmp = x[i][0];
|
||||||
jlist = firstneigh[i];
|
ytmp = x[i][1];
|
||||||
jnum = numneigh[i];
|
ztmp = x[i][2];
|
||||||
|
itype = type[i];
|
||||||
for (jj = 0; jj < jnum; jj++) {
|
jlist = firstneigh[i];
|
||||||
j = jlist[jj];
|
jnum = numneigh[i];
|
||||||
factor_lj = special_lj[sbmask(j)];
|
|
||||||
factor_coul = special_coul[sbmask(j)];
|
for (jj = 0; jj < jnum; jj++) {
|
||||||
j &= NEIGHMASK;
|
j = jlist[jj];
|
||||||
|
factor_lj = special_lj[sbmask(j)];
|
||||||
delx = xtmp - x[j][0];
|
factor_coul = special_coul[sbmask(j)];
|
||||||
dely = ytmp - x[j][1];
|
j &= NEIGHMASK;
|
||||||
delz = ztmp - x[j][2];
|
|
||||||
rsq = delx*delx + dely*dely + delz*delz;
|
delx = xtmp - x[j][0];
|
||||||
jtype = type[j];
|
dely = ytmp - x[j][1];
|
||||||
|
delz = ztmp - x[j][2];
|
||||||
if (rsq < cutsq[itype][jtype]) {
|
rsq = delx*delx + dely*dely + delz*delz;
|
||||||
r2inv = 1.0/rsq;
|
jtype = type[j];
|
||||||
rinv = sqrt(r2inv);
|
|
||||||
|
if (rsq < cutsq[itype][jtype]) {
|
||||||
// atom can have both a charge and dipole
|
r2inv = 1.0/rsq;
|
||||||
// i,j = charge-charge, dipole-dipole, dipole-charge, or charge-dipole
|
rinv = sqrt(r2inv);
|
||||||
|
|
||||||
forcecoulx = forcecouly = forcecoulz = 0.0;
|
// atom can have both a charge and dipole
|
||||||
tixcoul = tiycoul = tizcoul = 0.0;
|
// i,j = charge-charge, dipole-dipole, dipole-charge, or charge-dipole
|
||||||
tjxcoul = tjycoul = tjzcoul = 0.0;
|
|
||||||
|
forcecoulx = forcecouly = forcecoulz = 0.0;
|
||||||
if (rsq < cut_coulsq[itype][jtype]) {
|
tixcoul = tiycoul = tizcoul = 0.0;
|
||||||
|
tjxcoul = tjycoul = tjzcoul = 0.0;
|
||||||
if (qtmp != 0.0 && q[j] != 0.0) {
|
|
||||||
pre1 = qtmp*q[j]*rinv*(r2inv-1.0/cut_coulsq[itype][jtype]);
|
if (rsq < cut_coulsq[itype][jtype]) {
|
||||||
|
|
||||||
forcecoulx += pre1*delx;
|
if (qtmp != 0.0 && q[j] != 0.0) {
|
||||||
forcecouly += pre1*dely;
|
pre1 = qtmp*q[j]*rinv*(r2inv-1.0/cut_coulsq[itype][jtype]);
|
||||||
forcecoulz += pre1*delz;
|
|
||||||
}
|
forcecoulx += pre1*delx;
|
||||||
|
forcecouly += pre1*dely;
|
||||||
if (mu[i][3] > 0.0 && mu[j][3] > 0.0) {
|
forcecoulz += pre1*delz;
|
||||||
r3inv = r2inv*rinv;
|
}
|
||||||
r5inv = r3inv*r2inv;
|
|
||||||
rcutcoul2inv=1.0/cut_coulsq[itype][jtype];
|
if (mu[i][3] > 0.0 && mu[j][3] > 0.0) {
|
||||||
|
r3inv = r2inv*rinv;
|
||||||
pdotp = mu[i][0]*mu[j][0] + mu[i][1]*mu[j][1] + mu[i][2]*mu[j][2];
|
r5inv = r3inv*r2inv;
|
||||||
pidotr = mu[i][0]*delx + mu[i][1]*dely + mu[i][2]*delz;
|
rcutcoul2inv=1.0/cut_coulsq[itype][jtype];
|
||||||
pjdotr = mu[j][0]*delx + mu[j][1]*dely + mu[j][2]*delz;
|
|
||||||
|
pdotp = mu[i][0]*mu[j][0] + mu[i][1]*mu[j][1] + mu[i][2]*mu[j][2];
|
||||||
afac = 1.0 - rsq*rsq * rcutcoul2inv*rcutcoul2inv;
|
pidotr = mu[i][0]*delx + mu[i][1]*dely + mu[i][2]*delz;
|
||||||
pre1 = afac * ( pdotp - 3.0 * r2inv * pidotr * pjdotr );
|
pjdotr = mu[j][0]*delx + mu[j][1]*dely + mu[j][2]*delz;
|
||||||
aforcecoulx = pre1*delx;
|
|
||||||
aforcecouly = pre1*dely;
|
afac = 1.0 - rsq*rsq * rcutcoul2inv*rcutcoul2inv;
|
||||||
aforcecoulz = pre1*delz;
|
pre1 = afac * ( pdotp - 3.0 * r2inv * pidotr * pjdotr );
|
||||||
|
aforcecoulx = pre1*delx;
|
||||||
bfac = 1.0 - 4.0*rsq*sqrt(rsq)*rcutcoul2inv*sqrt(rcutcoul2inv) +
|
aforcecouly = pre1*dely;
|
||||||
3.0*rsq*rsq*rcutcoul2inv*rcutcoul2inv;
|
aforcecoulz = pre1*delz;
|
||||||
presf = 2.0 * r2inv * pidotr * pjdotr;
|
|
||||||
bforcecoulx = bfac * (pjdotr*mu[i][0]+pidotr*mu[j][0]-presf*delx);
|
bfac = 1.0 - 4.0*rsq*sqrt(rsq)*rcutcoul2inv*sqrt(rcutcoul2inv) +
|
||||||
bforcecouly = bfac * (pjdotr*mu[i][1]+pidotr*mu[j][1]-presf*dely);
|
3.0*rsq*rsq*rcutcoul2inv*rcutcoul2inv;
|
||||||
bforcecoulz = bfac * (pjdotr*mu[i][2]+pidotr*mu[j][2]-presf*delz);
|
presf = 2.0 * r2inv * pidotr * pjdotr;
|
||||||
|
bforcecoulx = bfac * (pjdotr*mu[i][0]+pidotr*mu[j][0]-presf*delx);
|
||||||
forcecoulx += 3.0 * r5inv * ( aforcecoulx + bforcecoulx );
|
bforcecouly = bfac * (pjdotr*mu[i][1]+pidotr*mu[j][1]-presf*dely);
|
||||||
forcecouly += 3.0 * r5inv * ( aforcecouly + bforcecouly );
|
bforcecoulz = bfac * (pjdotr*mu[i][2]+pidotr*mu[j][2]-presf*delz);
|
||||||
forcecoulz += 3.0 * r5inv * ( aforcecoulz + bforcecoulz );
|
|
||||||
|
forcecoulx += 3.0 * r5inv * ( aforcecoulx + bforcecoulx );
|
||||||
pre2 = 3.0 * bfac * r5inv * pjdotr;
|
forcecouly += 3.0 * r5inv * ( aforcecouly + bforcecouly );
|
||||||
pre3 = 3.0 * bfac * r5inv * pidotr;
|
forcecoulz += 3.0 * r5inv * ( aforcecoulz + bforcecoulz );
|
||||||
pre4 = -bfac * r3inv;
|
|
||||||
|
pre2 = 3.0 * bfac * r5inv * pjdotr;
|
||||||
crossx = pre4 * (mu[i][1]*mu[j][2] - mu[i][2]*mu[j][1]);
|
pre3 = 3.0 * bfac * r5inv * pidotr;
|
||||||
crossy = pre4 * (mu[i][2]*mu[j][0] - mu[i][0]*mu[j][2]);
|
pre4 = -bfac * r3inv;
|
||||||
crossz = pre4 * (mu[i][0]*mu[j][1] - mu[i][1]*mu[j][0]);
|
|
||||||
|
crossx = pre4 * (mu[i][1]*mu[j][2] - mu[i][2]*mu[j][1]);
|
||||||
tixcoul += crossx + pre2 * (mu[i][1]*delz - mu[i][2]*dely);
|
crossy = pre4 * (mu[i][2]*mu[j][0] - mu[i][0]*mu[j][2]);
|
||||||
tiycoul += crossy + pre2 * (mu[i][2]*delx - mu[i][0]*delz);
|
crossz = pre4 * (mu[i][0]*mu[j][1] - mu[i][1]*mu[j][0]);
|
||||||
tizcoul += crossz + pre2 * (mu[i][0]*dely - mu[i][1]*delx);
|
|
||||||
tjxcoul += -crossx + pre3 * (mu[j][1]*delz - mu[j][2]*dely);
|
tixcoul += crossx + pre2 * (mu[i][1]*delz - mu[i][2]*dely);
|
||||||
tjycoul += -crossy + pre3 * (mu[j][2]*delx - mu[j][0]*delz);
|
tiycoul += crossy + pre2 * (mu[i][2]*delx - mu[i][0]*delz);
|
||||||
tjzcoul += -crossz + pre3 * (mu[j][0]*dely - mu[j][1]*delx);
|
tizcoul += crossz + pre2 * (mu[i][0]*dely - mu[i][1]*delx);
|
||||||
}
|
tjxcoul += -crossx + pre3 * (mu[j][1]*delz - mu[j][2]*dely);
|
||||||
|
tjycoul += -crossy + pre3 * (mu[j][2]*delx - mu[j][0]*delz);
|
||||||
if (mu[i][3] > 0.0 && q[j] != 0.0) {
|
tjzcoul += -crossz + pre3 * (mu[j][0]*dely - mu[j][1]*delx);
|
||||||
r3inv = r2inv*rinv;
|
}
|
||||||
r5inv = r3inv*r2inv;
|
|
||||||
pidotr = mu[i][0]*delx + mu[i][1]*dely + mu[i][2]*delz;
|
if (mu[i][3] > 0.0 && q[j] != 0.0) {
|
||||||
rcutcoul2inv=1.0/cut_coulsq[itype][jtype];
|
r3inv = r2inv*rinv;
|
||||||
pre1 = 3.0 * q[j] * r5inv * pidotr * (1-rsq*rcutcoul2inv);
|
r5inv = r3inv*r2inv;
|
||||||
pqfac = 1.0 - 3.0*rsq*rcutcoul2inv +
|
pidotr = mu[i][0]*delx + mu[i][1]*dely + mu[i][2]*delz;
|
||||||
2.0*rsq*sqrt(rsq)*rcutcoul2inv*sqrt(rcutcoul2inv);
|
rcutcoul2inv=1.0/cut_coulsq[itype][jtype];
|
||||||
pre2 = q[j] * r3inv * pqfac;
|
pre1 = 3.0 * q[j] * r5inv * pidotr * (1-rsq*rcutcoul2inv);
|
||||||
|
pqfac = 1.0 - 3.0*rsq*rcutcoul2inv +
|
||||||
forcecoulx += pre2*mu[i][0] - pre1*delx;
|
2.0*rsq*sqrt(rsq)*rcutcoul2inv*sqrt(rcutcoul2inv);
|
||||||
forcecouly += pre2*mu[i][1] - pre1*dely;
|
pre2 = q[j] * r3inv * pqfac;
|
||||||
forcecoulz += pre2*mu[i][2] - pre1*delz;
|
|
||||||
tixcoul += pre2 * (mu[i][1]*delz - mu[i][2]*dely);
|
forcecoulx += pre2*mu[i][0] - pre1*delx;
|
||||||
tiycoul += pre2 * (mu[i][2]*delx - mu[i][0]*delz);
|
forcecouly += pre2*mu[i][1] - pre1*dely;
|
||||||
tizcoul += pre2 * (mu[i][0]*dely - mu[i][1]*delx);
|
forcecoulz += pre2*mu[i][2] - pre1*delz;
|
||||||
}
|
tixcoul += pre2 * (mu[i][1]*delz - mu[i][2]*dely);
|
||||||
|
tiycoul += pre2 * (mu[i][2]*delx - mu[i][0]*delz);
|
||||||
if (mu[j][3] > 0.0 && qtmp != 0.0) {
|
tizcoul += pre2 * (mu[i][0]*dely - mu[i][1]*delx);
|
||||||
r3inv = r2inv*rinv;
|
}
|
||||||
r5inv = r3inv*r2inv;
|
|
||||||
pjdotr = mu[j][0]*delx + mu[j][1]*dely + mu[j][2]*delz;
|
if (mu[j][3] > 0.0 && qtmp != 0.0) {
|
||||||
rcutcoul2inv=1.0/cut_coulsq[itype][jtype];
|
r3inv = r2inv*rinv;
|
||||||
pre1 = 3.0 * qtmp * r5inv * pjdotr * (1-rsq*rcutcoul2inv);
|
r5inv = r3inv*r2inv;
|
||||||
qpfac = 1.0 - 3.0*rsq*rcutcoul2inv +
|
pjdotr = mu[j][0]*delx + mu[j][1]*dely + mu[j][2]*delz;
|
||||||
2.0*rsq*sqrt(rsq)*rcutcoul2inv*sqrt(rcutcoul2inv);
|
rcutcoul2inv=1.0/cut_coulsq[itype][jtype];
|
||||||
pre2 = qtmp * r3inv * qpfac;
|
pre1 = 3.0 * qtmp * r5inv * pjdotr * (1-rsq*rcutcoul2inv);
|
||||||
|
qpfac = 1.0 - 3.0*rsq*rcutcoul2inv +
|
||||||
forcecoulx += pre1*delx - pre2*mu[j][0];
|
2.0*rsq*sqrt(rsq)*rcutcoul2inv*sqrt(rcutcoul2inv);
|
||||||
forcecouly += pre1*dely - pre2*mu[j][1];
|
pre2 = qtmp * r3inv * qpfac;
|
||||||
forcecoulz += pre1*delz - pre2*mu[j][2];
|
|
||||||
tjxcoul += -pre2 * (mu[j][1]*delz - mu[j][2]*dely);
|
forcecoulx += pre1*delx - pre2*mu[j][0];
|
||||||
tjycoul += -pre2 * (mu[j][2]*delx - mu[j][0]*delz);
|
forcecouly += pre1*dely - pre2*mu[j][1];
|
||||||
tjzcoul += -pre2 * (mu[j][0]*dely - mu[j][1]*delx);
|
forcecoulz += pre1*delz - pre2*mu[j][2];
|
||||||
}
|
tjxcoul += -pre2 * (mu[j][1]*delz - mu[j][2]*dely);
|
||||||
}
|
tjycoul += -pre2 * (mu[j][2]*delx - mu[j][0]*delz);
|
||||||
|
tjzcoul += -pre2 * (mu[j][0]*dely - mu[j][1]*delx);
|
||||||
// LJ interaction
|
}
|
||||||
|
}
|
||||||
if (rsq < cut_ljsq[itype][jtype]) {
|
|
||||||
r6inv = r2inv*r2inv*r2inv;
|
// LJ interaction
|
||||||
forceljcut = r6inv*(lj1[itype][jtype]*r6inv-lj2[itype][jtype])*r2inv;
|
|
||||||
|
if (rsq < cut_ljsq[itype][jtype]) {
|
||||||
rcutlj2inv = 1.0 / cut_ljsq[itype][jtype];
|
r6inv = r2inv*r2inv*r2inv;
|
||||||
rcutlj6inv = rcutlj2inv * rcutlj2inv * rcutlj2inv;
|
forceljcut = r6inv*(lj1[itype][jtype]*r6inv-lj2[itype][jtype])*r2inv;
|
||||||
forceljsf = (lj1[itype][jtype]*rcutlj6inv - lj2[itype][jtype]) *
|
|
||||||
rcutlj6inv * rcutlj2inv;
|
rcutlj2inv = 1.0 / cut_ljsq[itype][jtype];
|
||||||
|
rcutlj6inv = rcutlj2inv * rcutlj2inv * rcutlj2inv;
|
||||||
forcelj = factor_lj * (forceljcut - forceljsf);
|
forceljsf = (lj1[itype][jtype]*rcutlj6inv - lj2[itype][jtype]) *
|
||||||
} else forcelj = 0.0;
|
rcutlj6inv * rcutlj2inv;
|
||||||
|
|
||||||
// total force
|
forcelj = factor_lj * (forceljcut - forceljsf);
|
||||||
|
} else forcelj = 0.0;
|
||||||
fq = factor_coul*qqrd2e;
|
|
||||||
fx = fq*forcecoulx + delx*forcelj;
|
// total force
|
||||||
fy = fq*forcecouly + dely*forcelj;
|
|
||||||
fz = fq*forcecoulz + delz*forcelj;
|
fq = factor_coul*qqrd2e;
|
||||||
|
fx = fq*forcecoulx + delx*forcelj;
|
||||||
// force & torque accumulation
|
fy = fq*forcecouly + dely*forcelj;
|
||||||
|
fz = fq*forcecoulz + delz*forcelj;
|
||||||
f[i][0] += fx;
|
|
||||||
f[i][1] += fy;
|
// force & torque accumulation
|
||||||
f[i][2] += fz;
|
|
||||||
torque[i][0] += fq*tixcoul;
|
f[i][0] += fx;
|
||||||
torque[i][1] += fq*tiycoul;
|
f[i][1] += fy;
|
||||||
torque[i][2] += fq*tizcoul;
|
f[i][2] += fz;
|
||||||
|
torque[i][0] += fq*tixcoul;
|
||||||
if (eflag) {
|
torque[i][1] += fq*tiycoul;
|
||||||
if (rsq < cut_coulsq[itype][jtype]) {
|
torque[i][2] += fq*tizcoul;
|
||||||
ecoul = qtmp*q[j]*rinv*
|
|
||||||
pow((1.0-sqrt(rsq)/sqrt(cut_coulsq[itype][jtype])),2);
|
if (eflag) {
|
||||||
if (mu[i][3] > 0.0 && mu[j][3] > 0.0)
|
if (rsq < cut_coulsq[itype][jtype]) {
|
||||||
ecoul += bfac * (r3inv*pdotp - 3.0*r5inv*pidotr*pjdotr);
|
ecoul = qtmp*q[j]*rinv*
|
||||||
if (mu[i][3] > 0.0 && q[j] != 0.0)
|
pow((1.0-sqrt(rsq)/sqrt(cut_coulsq[itype][jtype])),2);
|
||||||
ecoul += -q[j]*r3inv * pqfac * pidotr;
|
if (mu[i][3] > 0.0 && mu[j][3] > 0.0)
|
||||||
if (mu[j][3] > 0.0 && qtmp != 0.0)
|
ecoul += bfac * (r3inv*pdotp - 3.0*r5inv*pidotr*pjdotr);
|
||||||
ecoul += qtmp*r3inv * qpfac * pjdotr;
|
if (mu[i][3] > 0.0 && q[j] != 0.0)
|
||||||
ecoul *= factor_coul*qqrd2e;
|
ecoul += -q[j]*r3inv * pqfac * pidotr;
|
||||||
} else ecoul = 0.0;
|
if (mu[j][3] > 0.0 && qtmp != 0.0)
|
||||||
|
ecoul += qtmp*r3inv * qpfac * pjdotr;
|
||||||
if (rsq < cut_ljsq[itype][jtype]) {
|
ecoul *= factor_coul*qqrd2e;
|
||||||
evdwl = r6inv*(lj3[itype][jtype]*r6inv-lj4[itype][jtype]) +
|
} else ecoul = 0.0;
|
||||||
rcutlj6inv*(6*lj3[itype][jtype]*rcutlj6inv-3*lj4[itype][jtype])*
|
|
||||||
rsq*rcutlj2inv +
|
if (rsq < cut_ljsq[itype][jtype]) {
|
||||||
rcutlj6inv*(-7*lj3[itype][jtype]*rcutlj6inv+4*lj4[itype][jtype]);
|
evdwl = r6inv*(lj3[itype][jtype]*r6inv-lj4[itype][jtype]) +
|
||||||
evdwl *= factor_lj;
|
rcutlj6inv*(6*lj3[itype][jtype]*rcutlj6inv-3*lj4[itype][jtype])*
|
||||||
} else evdwl = 0.0;
|
rsq*rcutlj2inv +
|
||||||
}
|
rcutlj6inv*(-7*lj3[itype][jtype]*rcutlj6inv+4*lj4[itype][jtype]);
|
||||||
|
evdwl *= factor_lj;
|
||||||
if (evflag) ev_tally_xyz_full(i,evdwl,ecoul,
|
} else evdwl = 0.0;
|
||||||
fx,fy,fz,delx,dely,delz);
|
}
|
||||||
}
|
|
||||||
}
|
if (evflag) ev_tally_xyz_full(i,evdwl,ecoul,
|
||||||
}
|
fx,fy,fz,delx,dely,delz);
|
||||||
}
|
}
|
||||||
|
}
|
||||||
|
}
|
||||||
|
}
|
||||||
130
src/GPU/pair_dipole_sf_gpu.h → src/GPU/pair_lj_sf_dipole_sf_gpu.h
Normal file → Executable file
130
src/GPU/pair_dipole_sf_gpu.h → src/GPU/pair_lj_sf_dipole_sf_gpu.h
Normal file → Executable file
@ -1,63 +1,67 @@
|
|||||||
/* ----------------------------------------------------------------------
|
/* ----------------------------------------------------------------------
|
||||||
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
|
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
|
||||||
http://lammps.sandia.gov, Sandia National Laboratories
|
http://lammps.sandia.gov, Sandia National Laboratories
|
||||||
Steve Plimpton, sjplimp@sandia.gov
|
Steve Plimpton, sjplimp@sandia.gov
|
||||||
|
|
||||||
Copyright (2003) Sandia Corporation. Under the terms of Contract
|
Copyright (2003) Sandia Corporation. Under the terms of Contract
|
||||||
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
|
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
|
||||||
certain rights in this software. This software is distributed under
|
certain rights in this software. This software is distributed under
|
||||||
the GNU General Public License.
|
the GNU General Public License.
|
||||||
|
|
||||||
See the README file in the top-level LAMMPS directory.
|
See the README file in the top-level LAMMPS directory.
|
||||||
------------------------------------------------------------------------- */
|
------------------------------------------------------------------------- */
|
||||||
|
|
||||||
#ifdef PAIR_CLASS
|
#ifdef PAIR_CLASS
|
||||||
|
|
||||||
PairStyle(dipole/sf/gpu,PairDipoleSFGPU)
|
PairStyle(lj/sf/dipole/sf/gpu,PairLJSFDipoleSFGPU)
|
||||||
|
|
||||||
#else
|
#else
|
||||||
|
|
||||||
#ifndef LMP_PAIR_DIPOLE_SF_GPU_H
|
#ifndef LMP_PAIR_LJ_SF_DIPOLE_SF_GPU_H
|
||||||
#define LMP_PAIR_DIPOLE_SF_GPU_H
|
#define LMP_PAIR_LJ_SF_DIPOLE_SF_GPU_H
|
||||||
|
|
||||||
#include "pair_dipole_sf.h"
|
#include "pair_lj_sf_dipole_sf.h"
|
||||||
|
|
||||||
namespace LAMMPS_NS {
|
namespace LAMMPS_NS {
|
||||||
|
|
||||||
class PairDipoleSFGPU : public PairDipoleSF {
|
class PairLJSFDipoleSFGPU : public PairLJSFDipoleSF {
|
||||||
public:
|
public:
|
||||||
PairDipoleSFGPU(LAMMPS *lmp);
|
PairLJSFDipoleSFGPU(LAMMPS *lmp);
|
||||||
~PairDipoleSFGPU();
|
~PairLJSFDipoleSFGPU();
|
||||||
void cpu_compute(int, int, int, int, int *, int *, int **);
|
void cpu_compute(int, int, int, int, int *, int *, int **);
|
||||||
void compute(int, int);
|
void compute(int, int);
|
||||||
void init_style();
|
void init_style();
|
||||||
double memory_usage();
|
double memory_usage();
|
||||||
|
|
||||||
enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH };
|
enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH };
|
||||||
|
|
||||||
private:
|
private:
|
||||||
int gpu_mode;
|
int gpu_mode;
|
||||||
double cpu_time;
|
double cpu_time;
|
||||||
int *gpulist;
|
int *gpulist;
|
||||||
};
|
};
|
||||||
|
|
||||||
}
|
}
|
||||||
#endif
|
#endif
|
||||||
#endif
|
#endif
|
||||||
|
|
||||||
/* ERROR/WARNING messages:
|
/* ERROR/WARNING messages:
|
||||||
|
|
||||||
E: Insufficient memory on accelerator
|
E: Insufficient memory on accelerator
|
||||||
|
|
||||||
There is insufficient memory on one of the devices specified for the gpu
|
There is insufficient memory on one of the devices specified for the gpu
|
||||||
package
|
package
|
||||||
|
|
||||||
E: Pair style dipole/cut/gpu requires atom attribute q
|
E: Pair style dipole/cut/gpu requires atom attribute q
|
||||||
|
|
||||||
The atom style defined does not have this attribute.
|
The atom style defined does not have this attribute.
|
||||||
|
|
||||||
E: Cannot use newton pair with dipole/cut/gpu pair style
|
E: Cannot use newton pair with dipole/cut/gpu pair style
|
||||||
|
|
||||||
Self-explanatory.
|
Self-explanatory.
|
||||||
|
|
||||||
*/
|
E: Cannot (yet) use 'electron' units with dipoles
|
||||||
|
|
||||||
|
This feature is not yet supported.
|
||||||
|
|
||||||
|
*/
|
||||||
Reference in New Issue
Block a user