270 lines
9.4 KiB
C++
270 lines
9.4 KiB
C++
// clang-format off
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/* ----------------------------------------------------------------------
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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_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 "neighbor.h"
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#include "neigh_list.h"
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#include "neigh_request.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_gpu_init(const int ntypes, const int inum, const int nall,
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const int max_nbors, const double cell_size, int &gpu_mode,
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FILE *screen, int* host_map, const int nelements,
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int*** host_elem3param, const int nparams,
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const double* ts_lam1, const double* ts_lam2,
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const double* ts_lam3, const double* ts_powermint,
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const double* ts_biga, const double* ts_bigb,
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const double* ts_bigr, const double* ts_bigd,
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const double* ts_c1, const double* ts_c2,
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const double* ts_c3, const double* ts_c4,
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const double* ts_c, const double* ts_d,
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const double* ts_h, const double* ts_gamma,
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const double* ts_beta, const double* ts_powern,
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const double* ts_cutsq);
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void tersoff_gpu_clear();
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int ** tersoff_gpu_compute_n(const int ago, const int inum_full,
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const int nall, double **host_x, int *host_type,
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double *sublo, double *subhi, tagint *tag, int **nspecial,
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tagint **special, const bool eflag, const bool vflag,
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const bool eatom, const bool vatom, int &host_start,
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int **ilist, int **jnum, const double cpu_time,
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bool &success);
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void tersoff_gpu_compute(const int ago, const int nlocal, const int nall,
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const int nlist, double **host_x, int *host_type,
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int *ilist, int *numj, int **firstneigh, const bool eflag,
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const bool vflag, const bool eatom, const bool vatom,
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int &host_start, const double cpu_time, bool &success);
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double tersoff_gpu_bytes();
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#define MAXLINE 1024
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#define DELTA 4
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/* ---------------------------------------------------------------------- */
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PairTersoffGPU::PairTersoffGPU(LAMMPS *lmp) : PairTersoff(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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PairTersoffGPU::~PairTersoffGPU()
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{
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tersoff_gpu_clear();
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if (allocated)
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memory->destroy(cutghost);
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}
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/* ---------------------------------------------------------------------- */
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void PairTersoffGPU::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_gpu_compute_n(neighbor->ago, inum, nall,
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atom->x, atom->type, sublo,
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subhi, atom->tag, atom->nspecial,
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atom->special, eflag, vflag, eflag_atom,
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vflag_atom, host_start,
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&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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tersoff_gpu_compute(neighbor->ago, inum, nall, inum+list->gnum,
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atom->x, atom->type, ilist, numneigh, firstneigh, eflag,
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vflag, eflag_atom, vflag_atom, host_start, cpu_time,
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success);
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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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}
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/* ---------------------------------------------------------------------- */
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void PairTersoffGPU::allocate()
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{
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PairTersoff::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 PairTersoffGPU::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)
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error->all(FLERR,"Pair style tersoff/gpu requires atom IDs");
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if (force->newton_pair != 0)
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error->all(FLERR,"Pair style tersoff/gpu requires newton pair off");
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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;
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double *c, *d, *h, *gamma;
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double *beta, *powern, *_cutsq;
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lam1 = lam2 = lam3 = powermint = nullptr;
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biga = bigb = bigr = bigd = nullptr;
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c1 = c2 = c3 = c4 = nullptr;
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c = d = h = gamma = 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(c,nparams,"pair:c");
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memory->create(d,nparams,"pair:d");
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memory->create(h,nparams,"pair:h");
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memory->create(gamma,nparams,"pair:gamma");
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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(_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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c[i] = params[i].c;
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d[i] = params[i].d;
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h[i] = params[i].h;
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gamma[i] = params[i].gamma;
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beta[i] = params[i].beta;
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powern[i] = params[i].powern;
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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_gpu_init(atom->ntypes+1, atom->nlocal,
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atom->nlocal+atom->nghost, mnf,
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cell_size, gpu_mode, screen, map, nelements,
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elem3param, nparams, lam1, lam2, lam3,
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powermint, biga, bigb, bigr, bigd,
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c1, c2, c3, c4, c, d, h, gamma,
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beta, powern, _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(c);
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memory->destroy(d);
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memory->destroy(h);
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memory->destroy(gamma);
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memory->destroy(beta);
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memory->destroy(powern);
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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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int irequest = neighbor->request(this);
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neighbor->requests[irequest]->half = 0;
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neighbor->requests[irequest]->full = 1;
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neighbor->requests[irequest]->ghost = 1;
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}
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if (comm->cutghostuser < (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 for GPU style");
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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 PairTersoffGPU::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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