273 lines
9.5 KiB
C++
273 lines
9.5 KiB
C++
/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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https://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: Anders Hafreager (UiO)
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------------------------------------------------------------------------- */
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#include "pair_vashishta_gpu.h"
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#include <cmath>
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#include <cstdio>
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#include <cstring>
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#include "atom.h"
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#include "neighbor.h"
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#include "neigh_request.h"
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#include "force.h"
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#include "comm.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 "memory.h"
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#include "error.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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using namespace LAMMPS_NS;
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// External functions from cuda library for atom decomposition
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int vashishta_gpu_init(const int ntypes, const int inum, const int nall,
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const int max_nbors, const double cell_size,
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int &gpu_mode, FILE *screen, int* host_map,
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const int nelements, int*** host_elem2param,
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const int nparams, const double* cutsq, const double* r0,
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const double* gamma, const double* eta,
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const double* lam1inv, const double* lam4inv,
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const double* zizj, const double* mbigd,
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const double* dvrc, const double* big6w,
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const double* heta, const double* bigh,
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const double* bigw, const double* c0,
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const double* costheta, const double* bigb,
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const double* big2b, const double* bigc);
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void vashishta_gpu_clear();
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int ** vashishta_gpu_compute_n(const int ago, const int inum, const int nall,
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double **host_x, int *host_type, double *sublo,
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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,
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const double cpu_time, bool &success);
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void vashishta_gpu_compute(const int ago, const int nloc, const int nall,
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const int ln, 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,
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const bool eatom, const bool vatom, int &host_start,
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const double cpu_time, bool &success);
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double vashishta_gpu_bytes();
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/* ---------------------------------------------------------------------- */
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PairVashishtaGPU::PairVashishtaGPU(LAMMPS *lmp) : PairVashishta(lmp), gpu_mode(GPU_FORCE)
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{
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cpu_time = 0.0;
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reinitflag = 0;
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gpu_allocated = false;
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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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PairVashishtaGPU::~PairVashishtaGPU()
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{
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vashishta_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 PairVashishtaGPU::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 = vashishta_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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vashishta_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 PairVashishtaGPU::allocate()
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{
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if (!allocated) {
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PairVashishta::allocate();
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}
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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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gpu_allocated = true;
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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 PairVashishtaGPU::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 vashishta/gpu requires atom IDs");
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if (force->newton_pair != 0)
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error->all(FLERR,"Pair style vashishta/gpu requires newton pair off");
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double *cutsq, *r0, *gamma, *eta;
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double *lam1inv, *lam4inv, *zizj, *mbigd;
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double *dvrc, *big6w, *heta, *bigh;
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double *bigw, *c0, *costheta, *bigb;
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double *big2b, *bigc;
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cutsq = r0 = gamma = eta = nullptr;
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lam1inv = lam4inv = zizj = mbigd = nullptr;
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dvrc = big6w = heta = bigh = nullptr;
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bigw = c0 = costheta = bigb = nullptr;
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big2b = bigc = nullptr;
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memory->create(cutsq,nparams,"pair:cutsq");
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memory->create(r0,nparams,"pair:r0");
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memory->create(gamma,nparams,"pair:gamma");
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memory->create(eta,nparams,"pair:eta");
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memory->create(lam1inv,nparams,"pair:lam1inv");
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memory->create(lam4inv,nparams,"pair:lam4inv");
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memory->create(zizj,nparams,"pair:zizj");
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memory->create(mbigd,nparams,"pair:mbigd");
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memory->create(dvrc,nparams,"pair:dvrc");
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memory->create(big6w,nparams,"pair:big6w");
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memory->create(heta,nparams,"pair:heta");
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memory->create(bigh,nparams,"pair:bigh");
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memory->create(bigw,nparams,"pair:bigw");
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memory->create(c0,nparams,"pair:c0");
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memory->create(costheta,nparams,"pair:costheta");
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memory->create(bigb,nparams,"pair:bigb");
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memory->create(big2b,nparams,"pair:big2b");
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memory->create(bigc,nparams,"pair:bigc");
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for (int i = 0; i < nparams; i++) {
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cutsq[i] = params[i].cutsq;
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r0[i] = params[i].r0;
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gamma[i] = params[i].gamma;
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eta[i] = params[i].eta;
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lam1inv[i] = params[i].lam1inv;
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lam4inv[i] = params[i].lam4inv;
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zizj[i] = params[i].zizj;
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mbigd[i] = params[i].mbigd;
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dvrc[i] = params[i].dvrc;
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big6w[i] = params[i].big6w;
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heta[i] = params[i].heta;
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bigh[i] = params[i].bigh;
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bigw[i] = params[i].bigw;
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c0[i] = params[i].c0;
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costheta[i] = params[i].costheta;
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bigb[i] = params[i].bigb;
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big2b[i] = params[i].big2b;
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bigc[i] = params[i].bigc;
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}
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int mnf = 5e-2 * neighbor->oneatom;
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int success = vashishta_gpu_init(atom->ntypes+1, atom->nlocal, atom->nlocal+atom->nghost, mnf,
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cell_size, gpu_mode, screen, map, nelements,
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elem2param, nparams, cutsq, r0, gamma, eta, lam1inv,
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lam4inv, zizj, mbigd, dvrc, big6w, heta, bigh, bigw,
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c0, costheta, bigb, big2b, bigc);
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memory->destroy(cutsq);
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memory->destroy(r0);
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memory->destroy(gamma);
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memory->destroy(eta);
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memory->destroy(lam1inv);
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memory->destroy(lam4inv);
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memory->destroy(zizj);
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memory->destroy(mbigd);
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memory->destroy(dvrc);
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memory->destroy(big6w);
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memory->destroy(heta);
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memory->destroy(bigh);
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memory->destroy(bigw);
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memory->destroy(c0);
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memory->destroy(costheta);
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memory->destroy(bigb);
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memory->destroy(big2b);
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memory->destroy(bigc);
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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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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 PairVashishtaGPU::init_one(int i, int j)
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{
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if (!gpu_allocated) {
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allocate();
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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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