218 lines
7.3 KiB
C++
218 lines
7.3 KiB
C++
/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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https://www.lammps.org/, 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 (ORNL)
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------------------------------------------------------------------------- */
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#include "pair_yukawa_gpu.h"
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#include "atom.h"
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#include "domain.h"
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#include "error.h"
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#include "force.h"
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#include "gpu_extra.h"
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#include "neigh_list.h"
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#include "neighbor.h"
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#include "suffix.h"
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#include <cmath>
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using namespace LAMMPS_NS;
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// External functions from cuda library for atom decomposition
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int yukawa_gpu_init(const int ntypes, double **cutsq, double kappa, double **host_a,
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double **offset, double *special_lj, const int inum, const int nall,
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const int max_nbors, const int maxspecial, const double cell_size,
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int &gpu_mode, FILE *screen);
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void yukawa_gpu_clear();
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int **yukawa_gpu_compute_n(const int ago, const int inum_full, const int nall, double **host_x,
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int *host_type, double *sublo, double *subhi, tagint *tag,
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int **nspecial, tagint **special, const bool eflag, const bool vflag,
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const bool eatom, const bool vatom, int &host_start, int **ilist,
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int **jnum, const double cpu_time, bool &success);
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void yukawa_gpu_compute(const int ago, const int inum_full, const int nall, double **host_x,
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int *host_type, int *ilist, int *numj, int **firstneigh, const bool eflag,
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const bool vflag, const bool eatom, const bool vatom, int &host_start,
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const double cpu_time, bool &success);
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double yukawa_gpu_bytes();
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/* ---------------------------------------------------------------------- */
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PairYukawaGPU::PairYukawaGPU(LAMMPS *lmp) : PairYukawa(lmp), 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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PairYukawaGPU::~PairYukawaGPU()
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{
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yukawa_gpu_clear();
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}
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/* ---------------------------------------------------------------------- */
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void PairYukawaGPU::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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double sublo[3], subhi[3];
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if (domain->triclinic == 0) {
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sublo[0] = domain->sublo[0];
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sublo[1] = domain->sublo[1];
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sublo[2] = domain->sublo[2];
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subhi[0] = domain->subhi[0];
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subhi[1] = domain->subhi[1];
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subhi[2] = domain->subhi[2];
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} else {
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domain->bbox(domain->sublo_lamda, domain->subhi_lamda, sublo, subhi);
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}
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inum = atom->nlocal;
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firstneigh =
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yukawa_gpu_compute_n(neighbor->ago, inum, nall, atom->x, atom->type, sublo, subhi,
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atom->tag, atom->nspecial, atom->special, eflag, vflag, eflag_atom,
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vflag_atom, host_start, &ilist, &numneigh, cpu_time, success);
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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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yukawa_gpu_compute(neighbor->ago, inum, nall, atom->x, atom->type, ilist, numneigh, firstneigh,
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eflag, vflag, eflag_atom, vflag_atom, host_start, cpu_time, success);
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}
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if (!success) error->one(FLERR, "Insufficient memory on accelerator");
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if (host_start < inum) {
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cpu_time = platform::walltime();
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cpu_compute(host_start, inum, eflag, vflag, ilist, numneigh, firstneigh);
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cpu_time = platform::walltime() - 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 PairYukawaGPU::init_style()
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{
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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) 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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int maxspecial = 0;
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if (atom->molecular != Atom::ATOMIC) maxspecial = atom->maxspecial;
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int mnf = 5e-2 * neighbor->oneatom;
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int success =
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yukawa_gpu_init(atom->ntypes + 1, cutsq, kappa, a, offset, force->special_lj, atom->nlocal,
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atom->nlocal + atom->nghost, mnf, maxspecial, cell_size, gpu_mode, screen);
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GPU_EXTRA::check_flag(success, error, world);
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if (gpu_mode == GPU_FORCE) neighbor->add_request(this, NeighConst::REQ_FULL);
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}
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/* ---------------------------------------------------------------------- */
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double PairYukawaGPU::memory_usage()
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{
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double bytes = Pair::memory_usage();
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return bytes + yukawa_gpu_bytes();
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}
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/* ---------------------------------------------------------------------- */
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void PairYukawaGPU::cpu_compute(int start, int inum, int eflag, int /* vflag */, int *ilist,
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int *numneigh, int **firstneigh)
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{
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int i, j, ii, jj, jnum, itype, jtype;
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double xtmp, ytmp, ztmp, delx, dely, delz, evdwl, fpair;
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double rsq, r2inv, r, rinv, screening, forceyukawa, factor;
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int *jlist;
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double **x = atom->x;
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double **f = atom->f;
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int *type = atom->type;
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double *special_lj = force->special_lj;
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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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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 = special_lj[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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r = sqrt(rsq);
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rinv = 1.0 / r;
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screening = exp(-kappa * r);
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forceyukawa = a[itype][jtype] * screening * (kappa + rinv);
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fpair = factor * forceyukawa * r2inv;
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f[i][0] += delx * fpair;
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f[i][1] += dely * fpair;
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f[i][2] += delz * fpair;
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if (eflag) {
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evdwl = a[itype][jtype] * screening * rinv - offset[itype][jtype];
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evdwl *= factor;
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}
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if (evflag) ev_tally_full(i, evdwl, 0.0, fpair, delx, dely, delz);
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}
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}
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}
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}
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