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lammps/src/GPU/pair_sw_gpu.cpp
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pair_sw_gpu.cpp
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/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, 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 <math.h>
#include <stdio.h>
#include <stdlib.h>
#include <string.h>
#include "pair_sw_gpu.h"
#include "atom.h"
#include "neighbor.h"
#include "neigh_request.h"
#include "force.h"
#include "comm.h"
#include "memory.h"
#include "neighbor.h"
#include "neigh_list.h"
#include "memory.h"
#include "error.h"
#include "domain.h"
#include "gpu_extra.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,
int* host_map, const int nelements, int*** host_elem2param, const int nparams,
const double* sw_epsilon, const double* sw_sigma,
const double* sw_lambda, const double* sw_gamma,
const double* sw_costheta, const double* sw_biga,
const double* sw_bigb, const double* sw_powerp,
const double* sw_powerq, const double* sw_cut,
const double* sw_cutsq);
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();
extern double lmp_gpu_forces(double **f, double **tor, double *eatom,
double **vatom, double *virial, double &ecoul);
#define MAXLINE 1024
#define DELTA 4
/* ---------------------------------------------------------------------- */
PairSWGPU::PairSWGPU(LAMMPS *lmp) : PairSW(lmp), gpu_mode(GPU_FORCE)
{
cpu_time = 0.0;
reinitflag = 0;
GPU_EXTRA::gpu_ready(lmp->modify, lmp->error);
cutghost = NULL;
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)
{
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = vflag_fdotr = 0;
int nall = atom->nlocal + atom->nghost;
int inum, host_start;
bool success = true;
int *ilist, *numneigh, **firstneigh;
if (gpu_mode != GPU_FORCE) {
inum = atom->nlocal;
firstneigh = sw_gpu_compute_n(neighbor->ago, inum, nall,
atom->x, atom->type, domain->sublo,
domain->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");
if (force->newton_pair != 0)
error->all(FLERR,"Pair style sw/gpu requires newton pair off");
double *epsilon, *sigma, *lambda, *gamma;
double *biga, *bigb, *powerp, *powerq;
double *_cut, *_cutsq, *costheta;
epsilon = sigma = lambda = gamma = NULL;
biga = bigb = powerp = powerq = NULL;
_cut = _cutsq = costheta = NULL;
memory->create(epsilon,nparams,"pair:epsilon");
memory->create(sigma,nparams,"pair:sigma");
memory->create(lambda,nparams,"pair:lambda");
memory->create(gamma,nparams,"pair:gamma");
memory->create(biga,nparams,"pair:biga");
memory->create(bigb,nparams,"pair:bigb");
memory->create(powerp,nparams,"pair:powerp");
memory->create(powerq,nparams,"pair:powerq");
memory->create(_cut,nparams,"pair:_cut");
memory->create(_cutsq,nparams,"pair:_cutsq");
memory->create(costheta,nparams,"pair:costheta");
for (int i = 0; i < nparams; i++) {
epsilon[i] = params[i].epsilon;
sigma[i] = params[i].sigma;
lambda[i] = params[i].lambda;
gamma[i] = params[i].gamma;
biga[i] = params[i].biga;
bigb[i] = params[i].bigb;
powerp[i] = params[i].powerp;
powerq[i] = params[i].powerq;
_cut[i] = params[i].cut;
_cutsq[i] = params[i].cutsq;
costheta[i] = params[i].costheta;
}
int success = sw_gpu_init(atom->ntypes+1, atom->nlocal, atom->nlocal+atom->nghost, 300,
cell_size, gpu_mode, screen, map, nelements,
elem2param, nparams, epsilon,
sigma, lambda, gamma, costheta, biga, bigb,
powerp, powerq, _cut, _cutsq);
memory->destroy(epsilon);
memory->destroy(sigma);
memory->destroy(lambda);
memory->destroy(gamma);
memory->destroy(biga);
memory->destroy(bigb);
memory->destroy(powerp);
memory->destroy(powerq);
memory->destroy(_cut);
memory->destroy(_cutsq);
memory->destroy(costheta);
GPU_EXTRA::check_flag(success,error,world);
if (gpu_mode == GPU_FORCE) {
int irequest = neighbor->request(this,instance_me);
neighbor->requests[irequest]->half = 0;
neighbor->requests[irequest]->full = 1;
neighbor->requests[irequest]->ghost = 1;
}
if (comm->cutghostuser < (2.0*cutmax + neighbor->skin) )
comm->cutghostuser=2.0*cutmax + neighbor->skin;
}
/* ----------------------------------------------------------------------
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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