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lammps/src/GPU/pair_sw_gpu.cpp

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/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
https://www.lammps.org/, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
Contributing author: Mike Brown (ORNL)
------------------------------------------------------------------------- */
#include "pair_sw_gpu.h"
#include "atom.h"
#include "comm.h"
#include "domain.h"
#include "error.h"
#include "force.h"
#include "gpu_extra.h"
#include "memory.h"
#include "neigh_list.h"
#include "neighbor.h"
#include "suffix.h"
using namespace LAMMPS_NS;
// External functions from cuda library for atom decomposition
int sw_gpu_init(const int ntypes, const int inum, const int nall, const int max_nbors,
const double cell_size, int &gpu_mode, FILE *screen, double **ncutsq, double **ncut,
double **sigma, double **powerp, double **powerq, double **sigma_gamma, double **c1,
double **c2, double **c3, double **c4, double **c5, double **c6,
double ***lambda_epsilon, double ***costheta, const int *map, int ***e2param);
void sw_gpu_clear();
int **sw_gpu_compute_n(const int ago, const int inum, const int nall, double **host_x,
int *host_type, double *sublo, double *subhi, tagint *tag, int **nspecial,
tagint **special, const bool eflag, const bool vflag, const bool eatom,
const bool vatom, int &host_start, int **ilist, int **jnum,
const double cpu_time, bool &success);
void sw_gpu_compute(const int ago, const int nloc, const int nall, const int ln, double **host_x,
int *host_type, int *ilist, int *numj, int **firstneigh, const bool eflag,
const bool vflag, const bool eatom, const bool vatom, int &host_start,
const double cpu_time, bool &success);
double sw_gpu_bytes();
#define MAXLINE 1024
#define DELTA 4
/* ---------------------------------------------------------------------- */
PairSWGPU::PairSWGPU(LAMMPS *lmp) : PairSW(lmp), gpu_mode(GPU_FORCE)
{
cpu_time = 0.0;
reinitflag = 0;
suffix_flag |= Suffix::GPU;
GPU_EXTRA::gpu_ready(lmp->modify, lmp->error);
cutghost = nullptr;
ghostneigh = 1;
}
/* ----------------------------------------------------------------------
check if allocated, since class can be destructed when incomplete
------------------------------------------------------------------------- */
PairSWGPU::~PairSWGPU()
{
sw_gpu_clear();
if (allocated) memory->destroy(cutghost);
}
/* ---------------------------------------------------------------------- */
void PairSWGPU::compute(int eflag, int vflag)
{
ev_init(eflag, vflag);
int nall = atom->nlocal + atom->nghost;
int inum, host_start;
bool success = true;
int *ilist, *numneigh, **firstneigh;
if (gpu_mode != GPU_FORCE) {
double sublo[3], subhi[3];
if (domain->triclinic == 0) {
sublo[0] = domain->sublo[0];
sublo[1] = domain->sublo[1];
sublo[2] = domain->sublo[2];
subhi[0] = domain->subhi[0];
subhi[1] = domain->subhi[1];
subhi[2] = domain->subhi[2];
} else {
domain->bbox(domain->sublo_lamda, domain->subhi_lamda, sublo, subhi);
}
inum = atom->nlocal;
firstneigh =
sw_gpu_compute_n(neighbor->ago, inum, nall, atom->x, atom->type, sublo, subhi, atom->tag,
atom->nspecial, atom->special, eflag, vflag, eflag_atom, vflag_atom,
host_start, &ilist, &numneigh, cpu_time, success);
} else {
inum = list->inum;
ilist = list->ilist;
numneigh = list->numneigh;
firstneigh = list->firstneigh;
sw_gpu_compute(neighbor->ago, inum, nall, inum + list->gnum, atom->x, atom->type, ilist,
numneigh, firstneigh, eflag, vflag, eflag_atom, vflag_atom, host_start, cpu_time,
success);
}
if (!success) error->one(FLERR, "Insufficient memory on accelerator");
}
/* ---------------------------------------------------------------------- */
void PairSWGPU::allocate()
{
PairSW::allocate();
int n = atom->ntypes;
memory->create(cutghost, n + 1, n + 1, "pair:cutghost");
}
/* ----------------------------------------------------------------------
init specific to this pair style
------------------------------------------------------------------------- */
void PairSWGPU::init_style()
{
double cell_size = cutmax + neighbor->skin;
if (atom->tag_enable == 0) error->all(FLERR, "Pair style sw/gpu requires atom IDs");
double **c1, **c2, **c3, **c4, **c5, **c6;
double **ncutsq, **ncut, **sigma, **powerp, **powerq, **sigma_gamma;
double ***lambda_epsilon, ***costheta;
c1 = c2 = c3 = c4 = c5 = c6 = nullptr;
ncutsq = ncut = sigma = powerp = powerq = sigma_gamma = nullptr;
lambda_epsilon = costheta = nullptr;
const int tp1 = atom->ntypes + 1;
memory->create(ncutsq, tp1, tp1, "pair:ncutsq");
memory->create(ncut, tp1, tp1, "pair:ncut");
memory->create(sigma, tp1, tp1, "pair:sigma");
memory->create(powerp, tp1, tp1, "pair:powerp");
memory->create(powerq, tp1, tp1, "pair:powerq");
memory->create(sigma_gamma, tp1, tp1, "pair:sigma_gamma");
memory->create(c1, tp1, tp1, "pair:c1");
memory->create(c2, tp1, tp1, "pair:c2");
memory->create(c3, tp1, tp1, "pair:c3");
memory->create(c4, tp1, tp1, "pair:c4");
memory->create(c5, tp1, tp1, "pair:c5");
memory->create(c6, tp1, tp1, "pair:c6");
memory->create(lambda_epsilon, tp1, tp1, tp1, "pair:lambda_epsilon");
memory->create(costheta, tp1, tp1, tp1, "pair:costheta");
for (int ii = 1; ii < tp1; ii++) {
int i = map[ii];
for (int jj = 1; jj < tp1; jj++) {
int j = map[jj];
if (i < 0 || j < 0)
continue;
else {
int ijparam = elem3param[i][j][j];
ncutsq[ii][jj] = params[ijparam].cutsq;
ncut[ii][jj] = params[ijparam].cut;
sigma[ii][jj] = params[ijparam].sigma;
powerp[ii][jj] = params[ijparam].powerp;
powerq[ii][jj] = params[ijparam].powerq;
sigma_gamma[ii][jj] = params[ijparam].sigma_gamma;
c1[ii][jj] = params[ijparam].c1;
c2[ii][jj] = params[ijparam].c2;
c3[ii][jj] = params[ijparam].c3;
c4[ii][jj] = params[ijparam].c4;
c5[ii][jj] = params[ijparam].c5;
c6[ii][jj] = params[ijparam].c6;
}
for (int kk = 1; kk < tp1; kk++) {
int k = map[kk];
if (k < 0)
continue;
else {
int ijkparam = elem3param[i][j][k];
costheta[ii][jj][kk] = params[ijkparam].costheta;
lambda_epsilon[ii][jj][kk] = params[ijkparam].lambda_epsilon;
}
}
}
}
int mnf = 5e-2 * neighbor->oneatom;
int success = sw_gpu_init(tp1, atom->nlocal, atom->nlocal + atom->nghost, mnf, cell_size,
gpu_mode, screen, ncutsq, ncut, sigma, powerp, powerq, sigma_gamma, c1,
c2, c3, c4, c5, c6, lambda_epsilon, costheta, map, elem3param);
memory->destroy(ncutsq);
memory->destroy(ncut);
memory->destroy(sigma);
memory->destroy(powerp);
memory->destroy(powerq);
memory->destroy(sigma_gamma);
memory->destroy(c1);
memory->destroy(c2);
memory->destroy(c3);
memory->destroy(c4);
memory->destroy(c5);
memory->destroy(c6);
memory->destroy(lambda_epsilon);
memory->destroy(costheta);
GPU_EXTRA::check_flag(success, error, world);
if (gpu_mode == GPU_FORCE)
neighbor->add_request(this, NeighConst::REQ_FULL | NeighConst::REQ_GHOST);
if (comm->cutghostuser < (2.0 * cutmax + neighbor->skin)) {
comm->cutghostuser = 2.0 * cutmax + neighbor->skin;
if (comm->me == 0) error->warning(FLERR, "Increasing communication cutoff for GPU style");
}
}
/* ----------------------------------------------------------------------
init for one type pair i,j and corresponding j,i
------------------------------------------------------------------------- */
double PairSWGPU::init_one(int i, int j)
{
if (setflag[i][j] == 0) error->all(FLERR, "All pair coeffs are not set");
cutghost[i][j] = cutmax;
cutghost[j][i] = cutmax;
return cutmax;
}
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