244 lines
9.2 KiB
C++
244 lines
9.2 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 (ndactrung@gmail.com)
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------------------------------------------------------------------------- */
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#include "pair_tersoff_mod_gpu.h"
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#include "atom.h"
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#include "comm.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 "memory.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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using namespace LAMMPS_NS;
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// External functions from cuda library for atom decomposition
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int tersoff_mod_gpu_init(const int ntypes, const int inum, const int nall, const int max_nbors,
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const double cell_size, int &gpu_mode, FILE *screen, int *host_map,
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const int nelements, int ***host_elem3param, const int nparams,
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const double *ts_lam1, const double *ts_lam2, const double *ts_lam3,
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const double *ts_powermint, const double *ts_biga, const double *ts_bigb,
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const double *ts_bigr, const double *ts_bigd, const double *ts_c1,
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const double *ts_c2, const double *ts_c3, const double *ts_c4,
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const double *ts_c5, const double *ts_h, const double *ts_beta,
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const double *ts_powern, const double *ts_powern_del, const double *ts_ca1,
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const double *ts_cutsq);
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void tersoff_mod_gpu_clear();
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int **tersoff_mod_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,
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const bool vflag, const bool eatom, const bool vatom,
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int &host_start, int **ilist, int **jnum, const double cpu_time,
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bool &success);
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void tersoff_mod_gpu_compute(const int ago, const int nlocal, const int nall, const int nlist,
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double **host_x, int *host_type, int *ilist, int *numj,
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int **firstneigh, 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);
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double tersoff_mod_gpu_bytes();
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/* ---------------------------------------------------------------------- */
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PairTersoffMODGPU::PairTersoffMODGPU(LAMMPS *lmp) : PairTersoffMOD(lmp), gpu_mode(GPU_FORCE)
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{
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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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cutghost = nullptr;
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ghostneigh = 1;
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}
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/* ----------------------------------------------------------------------
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check if allocated, since class can be destructed when incomplete
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------------------------------------------------------------------------- */
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PairTersoffMODGPU::~PairTersoffMODGPU()
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{
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tersoff_mod_gpu_clear();
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if (allocated) memory->destroy(cutghost);
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}
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/* ---------------------------------------------------------------------- */
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void PairTersoffMODGPU::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 = tersoff_mod_gpu_compute_n(neighbor->ago, inum, nall, atom->x, atom->type, sublo,
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subhi, atom->tag, atom->nspecial, atom->special, eflag,
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vflag, eflag_atom, vflag_atom, host_start, &ilist,
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&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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tersoff_mod_gpu_compute(neighbor->ago, inum, nall, inum + list->gnum, atom->x, atom->type,
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ilist, numneigh, firstneigh, eflag, vflag, eflag_atom, vflag_atom,
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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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}
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/* ---------------------------------------------------------------------- */
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void PairTersoffMODGPU::allocate()
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{
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PairTersoffMOD::allocate();
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int n = atom->ntypes;
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memory->create(cutghost, n + 1, n + 1, "pair:cutghost");
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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 PairTersoffMODGPU::init_style()
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{
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double cell_size = cutmax + neighbor->skin;
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if (atom->tag_enable == 0) error->all(FLERR, "Pair style tersoff/mod/gpu requires atom IDs");
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double *lam1, *lam2, *lam3, *powermint;
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double *biga, *bigb, *bigr, *bigd;
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double *c1, *c2, *c3, *c4, *c5, *h;
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double *beta, *powern, *ca1, *powern_del, *_cutsq;
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lam1 = lam2 = lam3 = powermint = nullptr;
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biga = bigb = bigr = bigd = nullptr;
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powern_del = ca1 = nullptr;
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c1 = c2 = c3 = c4 = c5 = h = nullptr;
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beta = powern = _cutsq = nullptr;
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memory->create(lam1, nparams, "pair:lam1");
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memory->create(lam2, nparams, "pair:lam2");
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memory->create(lam3, nparams, "pair:lam3");
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memory->create(powermint, nparams, "pair:powermint");
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memory->create(biga, nparams, "pair:biga");
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memory->create(bigb, nparams, "pair:bigb");
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memory->create(bigr, nparams, "pair:bigr");
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memory->create(bigd, nparams, "pair:bigd");
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memory->create(c1, nparams, "pair:c1");
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memory->create(c2, nparams, "pair:c2");
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memory->create(c3, nparams, "pair:c3");
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memory->create(c4, nparams, "pair:c4");
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memory->create(c5, nparams, "pair:c5");
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memory->create(h, nparams, "pair:h");
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memory->create(beta, nparams, "pair:beta");
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memory->create(powern, nparams, "pair:powern");
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memory->create(powern_del, nparams, "pair:powern_del");
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memory->create(ca1, nparams, "pair:ca1");
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memory->create(_cutsq, nparams, "pair:_cutsq");
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for (int i = 0; i < nparams; i++) {
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lam1[i] = params[i].lam1;
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lam2[i] = params[i].lam2;
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lam3[i] = params[i].lam3;
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powermint[i] = params[i].powermint;
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biga[i] = params[i].biga;
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bigb[i] = params[i].bigb;
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bigr[i] = params[i].bigr;
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bigd[i] = params[i].bigd;
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c1[i] = params[i].c1;
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c2[i] = params[i].c2;
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c3[i] = params[i].c3;
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c4[i] = params[i].c4;
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c5[i] = params[i].c5;
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h[i] = params[i].h;
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beta[i] = params[i].beta;
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powern[i] = params[i].powern;
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powern_del[i] = params[i].powern_del;
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ca1[i] = params[i].ca1;
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_cutsq[i] = params[i].cutsq;
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}
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int mnf = 5e-2 * neighbor->oneatom;
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int success = tersoff_mod_gpu_init(atom->ntypes + 1, atom->nlocal, atom->nlocal + atom->nghost,
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mnf, cell_size, gpu_mode, screen, map, nelements, elem3param,
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nparams, lam1, lam2, lam3, powermint, biga, bigb, bigr, bigd,
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c1, c2, c3, c4, c5, h, beta, powern, powern_del, ca1, _cutsq);
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memory->destroy(lam1);
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memory->destroy(lam2);
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memory->destroy(lam3);
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memory->destroy(powermint);
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memory->destroy(biga);
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memory->destroy(bigb);
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memory->destroy(bigr);
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memory->destroy(bigd);
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memory->destroy(c1);
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memory->destroy(c2);
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memory->destroy(c3);
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memory->destroy(c4);
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memory->destroy(c5);
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memory->destroy(h);
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memory->destroy(beta);
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memory->destroy(powern);
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memory->destroy(ca1);
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memory->destroy(powern_del);
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memory->destroy(_cutsq);
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GPU_EXTRA::check_flag(success, error, world);
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if (gpu_mode == GPU_FORCE)
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neighbor->add_request(this, NeighConst::REQ_FULL | NeighConst::REQ_GHOST);
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if (comm->get_comm_cutoff() < (2.0 * cutmax + neighbor->skin)) {
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comm->cutghostuser = 2.0 * cutmax + neighbor->skin;
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if (comm->me == 0)
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error->warning(FLERR, "Increasing communication cutoff to {:.8} for GPU pair style",
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comm->cutghostuser);
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}
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}
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/* ----------------------------------------------------------------------
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init for one type pair i,j and corresponding j,i
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------------------------------------------------------------------------- */
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double PairTersoffMODGPU::init_one(int i, int j)
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{
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if (setflag[i][j] == 0) error->all(FLERR, "All pair coeffs are not set");
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cutghost[i][j] = cutmax;
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cutghost[j][i] = cutmax;
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return cutmax;
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}
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