430 lines
15 KiB
C++
430 lines
15 KiB
C++
/* ----------------------------------------------------------------------
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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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Steve Plimpton, sjplimp@sandia.gov
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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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certain rights in this software. This software is distributed under
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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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------------------------------------------------------------------------- */
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/* ----------------------------------------------------------------------
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Contributing author: Trung Dac Nguyen (Northwestern)
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------------------------------------------------------------------------- */
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#include "pair_lj_cut_dipole_long_gpu.h"
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#include <cmath>
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#include <cstdio>
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#include <cstdlib>
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#include <cstring>
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#include "atom.h"
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#include "atom_vec.h"
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#include "comm.h"
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#include "force.h"
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#include "kspace.h"
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#include "neighbor.h"
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#include "neigh_list.h"
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#include "integrate.h"
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#include "math_const.h"
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#include "memory.h"
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#include "error.h"
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#include "neigh_request.h"
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#include "universe.h"
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#include "update.h"
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#include "domain.h"
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#include "gpu_extra.h"
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#include "suffix.h"
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#define EWALD_F 1.12837917
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#define EWALD_P 0.3275911
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#define A1 0.254829592
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#define A2 -0.284496736
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#define A3 1.421413741
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#define A4 -1.453152027
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#define A5 1.061405429
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using namespace LAMMPS_NS;
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using namespace MathConst;
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// External functions from cuda library for atom decomposition
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int dplj_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 **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 double cell_size, int &gpu_mode, FILE *screen,
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double **host_cut_ljsq, const double host_cut_coulsq,
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double *host_special_coul, const double qqrd2e, const double g_ewald);
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void dplj_gpu_clear();
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int ** dplj_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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double *sublo, double *subhi, tagint *tag,
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int **nspecial, tagint **special, const bool eflag,
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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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const double cpu_time, bool &success,
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double *host_q, double **host_mu,
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double *boxlo, double *prd);
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void dplj_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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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 vatom, int &host_start, const double cpu_time,
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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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double dplj_gpu_bytes();
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/* ---------------------------------------------------------------------- */
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PairLJCutDipoleLongGPU::PairLJCutDipoleLongGPU(LAMMPS *lmp) : PairLJCutDipoleLong(lmp),
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gpu_mode(GPU_FORCE)
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{
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respa_enable = 0;
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reinitflag = 0;
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cpu_time = 0.0;
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suffix_flag |= Suffix::GPU;
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GPU_EXTRA::gpu_ready(lmp->modify, lmp->error);
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}
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/* ----------------------------------------------------------------------
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free all arrays
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------------------------------------------------------------------------- */
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PairLJCutDipoleLongGPU::~PairLJCutDipoleLongGPU()
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{
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dplj_gpu_clear();
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}
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/* ---------------------------------------------------------------------- */
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void PairLJCutDipoleLongGPU::compute(int eflag, int vflag)
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{
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ev_init(eflag,vflag);
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int nall = atom->nlocal + atom->nghost;
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int inum, host_start;
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bool success = true;
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int *ilist, *numneigh, **firstneigh;
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if (gpu_mode != GPU_FORCE) {
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inum = atom->nlocal;
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firstneigh = dplj_gpu_compute_n(neighbor->ago, inum, nall, atom->x,
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atom->type, domain->sublo, domain->subhi,
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atom->tag, atom->nspecial, atom->special,
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eflag, vflag, eflag_atom, vflag_atom,
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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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domain->prd);
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} else {
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inum = list->inum;
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ilist = list->ilist;
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numneigh = list->numneigh;
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firstneigh = list->firstneigh;
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dplj_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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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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}
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if (!success)
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error->one(FLERR,"Insufficient memory on accelerator");
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if (host_start<inum) {
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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_time = MPI_Wtime() - cpu_time;
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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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------------------------------------------------------------------------- */
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void PairLJCutDipoleLongGPU::init_style()
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{
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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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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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if (strcmp(update->unit_style,"electron") == 0)
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error->all(FLERR,"Cannot (yet) use 'electron' units with dipoles");
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// Repeat cutsq calculation because done after call to init_style
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double maxcut = -1.0;
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double cut;
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for (int i = 1; i <= atom->ntypes; i++) {
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for (int j = i; j <= atom->ntypes; j++) {
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if (setflag[i][j] != 0 || (setflag[i][i] != 0 && setflag[j][j] != 0)) {
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cut = init_one(i,j);
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cut *= cut;
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if (cut > maxcut)
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maxcut = cut;
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cutsq[i][j] = cutsq[j][i] = cut;
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} else
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cutsq[i][j] = cutsq[j][i] = 0.0;
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}
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}
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double cell_size = sqrt(maxcut) + neighbor->skin;
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cut_coulsq = cut_coul * cut_coul;
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// insure use of KSpace long-range solver, set g_ewald
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if (force->kspace == NULL)
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error->all(FLERR,"Pair style requires a KSpace style");
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g_ewald = force->kspace->g_ewald;
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// setup force tables
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if (ncoultablebits) init_tables(cut_coul,NULL);
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int maxspecial=0;
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if (atom->molecular)
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maxspecial=atom->maxspecial;
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int success = dplj_gpu_init(atom->ntypes+1, cutsq, lj1, lj2, lj3, lj4,
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offset, force->special_lj, atom->nlocal,
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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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force->special_coul, force->qqrd2e, g_ewald);
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GPU_EXTRA::check_flag(success,error,world);
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if (gpu_mode == GPU_FORCE) {
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int irequest = neighbor->request(this,instance_me);
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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 PairLJCutDipoleLongGPU::memory_usage()
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{
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double bytes = Pair::memory_usage();
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return bytes + dplj_gpu_bytes();
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}
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/* ---------------------------------------------------------------------- */
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void PairLJCutDipoleLongGPU::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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{
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int i,j,ii,jj,jnum,itype,jtype;
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double qtmp,xtmp,ytmp,ztmp,delx,dely,delz;
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double rsq,r,rinv,r2inv,r6inv;
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double forcecoulx,forcecouly,forcecoulz,fforce;
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double tixcoul,tiycoul,tizcoul;
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double fx,fy,fz,fdx,fdy,fdz,fax,fay,faz;
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double pdotp,pidotr,pjdotr,pre1,pre2,pre3;
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double grij,expm2,t,erfc;
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double g0,g1,g2,b0,b1,b2,b3,d0,d1,d2,d3;
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double zdix,zdiy,zdiz,zdjx,zdjy,zdjz,zaix,zaiy,zaiz,zajx,zajy,zajz;
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double g0b1_g1b2_g2b3,g0d1_g1d2_g2d3;
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double forcelj,factor_coul,factor_lj,facm1;
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double evdwl,ecoul;
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int *jlist;
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evdwl = ecoul = 0.0;
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ev_init(eflag,vflag);
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double **x = atom->x;
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double **f = atom->f;
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double *q = atom->q;
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double **mu = atom->mu;
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double **torque = atom->torque;
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int *type = atom->type;
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double *special_coul = force->special_coul;
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double *special_lj = force->special_lj;
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double qqrd2e = force->qqrd2e;
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pre1 = 2.0 * g_ewald / MY_PIS;
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pre2 = 4.0 * pow(g_ewald,3.0) / MY_PIS;
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pre3 = 8.0 * pow(g_ewald,5.0) / MY_PIS;
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// loop over neighbors of my atoms
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for (ii = start; ii < inum; ii++) {
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i = ilist[ii];
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qtmp = q[i];
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xtmp = x[i][0];
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ytmp = x[i][1];
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ztmp = x[i][2];
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itype = type[i];
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jlist = firstneigh[i];
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jnum = numneigh[i];
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for (jj = 0; jj < jnum; jj++) {
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j = jlist[jj];
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factor_lj = special_lj[sbmask(j)];
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factor_coul = special_coul[sbmask(j)];
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j &= NEIGHMASK;
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delx = xtmp - x[j][0];
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dely = ytmp - x[j][1];
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delz = ztmp - x[j][2];
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rsq = delx*delx + dely*dely + delz*delz;
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jtype = type[j];
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if (rsq < cutsq[itype][jtype]) {
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r2inv = 1.0/rsq;
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rinv = sqrt(r2inv);
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if (rsq < cut_coulsq) {
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r = sqrt(rsq);
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grij = g_ewald * r;
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expm2 = exp(-grij*grij);
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t = 1.0 / (1.0 + EWALD_P*grij);
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erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2;
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pdotp = mu[i][0]*mu[j][0] + mu[i][1]*mu[j][1] + mu[i][2]*mu[j][2];
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pidotr = mu[i][0]*delx + mu[i][1]*dely + mu[i][2]*delz;
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pjdotr = mu[j][0]*delx + mu[j][1]*dely + mu[j][2]*delz;
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g0 = qtmp*q[j];
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g1 = qtmp*pjdotr - q[j]*pidotr + pdotp;
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g2 = -pidotr*pjdotr;
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if (factor_coul > 0.0) {
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b0 = erfc * rinv;
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b1 = (b0 + pre1*expm2) * r2inv;
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b2 = (3.0*b1 + pre2*expm2) * r2inv;
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b3 = (5.0*b2 + pre3*expm2) * r2inv;
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g0b1_g1b2_g2b3 = g0*b1 + g1*b2 + g2*b3;
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fdx = delx * g0b1_g1b2_g2b3 -
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b1 * (qtmp*mu[j][0] - q[j]*mu[i][0]) +
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b2 * (pjdotr*mu[i][0] + pidotr*mu[j][0]);
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fdy = dely * g0b1_g1b2_g2b3 -
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b1 * (qtmp*mu[j][1] - q[j]*mu[i][1]) +
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b2 * (pjdotr*mu[i][1] + pidotr*mu[j][1]);
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fdz = delz * g0b1_g1b2_g2b3 -
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b1 * (qtmp*mu[j][2] - q[j]*mu[i][2]) +
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b2 * (pjdotr*mu[i][2] + pidotr*mu[j][2]);
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zdix = delx * (q[j]*b1 + b2*pjdotr) - b1*mu[j][0];
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zdiy = dely * (q[j]*b1 + b2*pjdotr) - b1*mu[j][1];
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zdiz = delz * (q[j]*b1 + b2*pjdotr) - b1*mu[j][2];
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zdjx = delx * (-qtmp*b1 + b2*pidotr) - b1*mu[i][0];
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zdjy = dely * (-qtmp*b1 + b2*pidotr) - b1*mu[i][1];
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zdjz = delz * (-qtmp*b1 + b2*pidotr) - b1*mu[i][2];
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if (factor_coul < 1.0) {
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fdx *= factor_coul;
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fdy *= factor_coul;
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fdz *= factor_coul;
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zdix *= factor_coul;
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zdiy *= factor_coul;
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zdiz *= factor_coul;
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zdjx *= factor_coul;
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zdjy *= factor_coul;
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zdjz *= factor_coul;
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}
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} else {
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fdx = fdy = fdz = 0.0;
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zdix = zdiy = zdiz = 0.0;
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zdjx = zdjy = zdjz = 0.0;
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}
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if (factor_coul < 1.0) {
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d0 = (erfc - 1.0) * rinv;
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d1 = (d0 + pre1*expm2) * r2inv;
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d2 = (3.0*d1 + pre2*expm2) * r2inv;
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d3 = (5.0*d2 + pre3*expm2) * r2inv;
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g0d1_g1d2_g2d3 = g0*d1 + g1*d2 + g2*d3;
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fax = delx * g0d1_g1d2_g2d3 -
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d1 * (qtmp*mu[j][0] - q[j]*mu[i][0]) +
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d2 * (pjdotr*mu[i][0] + pidotr*mu[j][0]);
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fay = dely * g0d1_g1d2_g2d3 -
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d1 * (qtmp*mu[j][1] - q[j]*mu[i][1]) +
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d2 * (pjdotr*mu[i][1] + pidotr*mu[j][1]);
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faz = delz * g0d1_g1d2_g2d3 -
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d1 * (qtmp*mu[j][2] - q[j]*mu[i][2]) +
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d2 * (pjdotr*mu[i][2] + pidotr*mu[j][2]);
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zaix = delx * (q[j]*d1 + d2*pjdotr) - d1*mu[j][0];
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zaiy = dely * (q[j]*d1 + d2*pjdotr) - d1*mu[j][1];
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zaiz = delz * (q[j]*d1 + d2*pjdotr) - d1*mu[j][2];
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zajx = delx * (-qtmp*d1 + d2*pidotr) - d1*mu[i][0];
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zajy = dely * (-qtmp*d1 + d2*pidotr) - d1*mu[i][1];
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zajz = delz * (-qtmp*d1 + d2*pidotr) - d1*mu[i][2];
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if (factor_coul > 0.0) {
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facm1 = 1.0 - factor_coul;
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fax *= facm1;
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fay *= facm1;
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faz *= facm1;
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zaix *= facm1;
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zaiy *= facm1;
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zaiz *= facm1;
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zajx *= facm1;
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zajy *= facm1;
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zajz *= facm1;
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}
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} else {
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fax = fay = faz = 0.0;
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zaix = zaiy = zaiz = 0.0;
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zajx = zajy = zajz = 0.0;
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}
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forcecoulx = fdx + fax;
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forcecouly = fdy + fay;
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forcecoulz = fdz + faz;
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tixcoul = mu[i][1]*(zdiz + zaiz) - mu[i][2]*(zdiy + zaiy);
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tiycoul = mu[i][2]*(zdix + zaix) - mu[i][0]*(zdiz + zaiz);
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tizcoul = mu[i][0]*(zdiy + zaiy) - mu[i][1]*(zdix + zaix);
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} else {
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forcecoulx = forcecouly = forcecoulz = 0.0;
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tixcoul = tiycoul = tizcoul = 0.0;
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}
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// LJ interaction
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if (rsq < cut_ljsq[itype][jtype]) {
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r6inv = r2inv*r2inv*r2inv;
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forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]);
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fforce = factor_lj * forcelj*r2inv;
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} else fforce = 0.0;
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// total force
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fx = qqrd2e*forcecoulx + delx*fforce;
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fy = qqrd2e*forcecouly + dely*fforce;
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fz = qqrd2e*forcecoulz + delz*fforce;
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// force & torque accumulation
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f[i][0] += fx;
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f[i][1] += fy;
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f[i][2] += fz;
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torque[i][0] += qqrd2e*tixcoul;
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torque[i][1] += qqrd2e*tiycoul;
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torque[i][2] += qqrd2e*tizcoul;
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if (eflag) {
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if (rsq < cut_coulsq && factor_coul > 0.0) {
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ecoul = qqrd2e*(b0*g0 + b1*g1 + b2*g2);
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if (factor_coul < 1.0) {
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ecoul *= factor_coul;
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ecoul += (1-factor_coul) * qqrd2e * (d0*g0 + d1*g1 + d2*g2);
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}
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} else ecoul = 0.0;
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if (rsq < cut_ljsq[itype][jtype]) {
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evdwl = r6inv*(lj3[itype][jtype]*r6inv-lj4[itype][jtype]) -
|
|
offset[itype][jtype];
|
|
evdwl *= factor_lj;
|
|
} else evdwl = 0.0;
|
|
}
|
|
|
|
if (evflag) ev_tally_xyz_full(i,evdwl,ecoul,fx,fy,fz,delx,dely,delz);
|
|
}
|
|
}
|
|
}
|
|
}
|