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lammps/src/GPU/pair_vashishta_gpu.cpp
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pair_vashishta_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: Anders Hafreager (UiO)
------------------------------------------------------------------------- */
#include <limits>
#include <math.h>
#include <stdio.h>
#include <stdlib.h>
#include <string.h>
#include "pair_vashishta_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 vashishta_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* cutsq, const double* r0,
const double* gamma, const double* eta,
const double* lam1inv, const double* lam4inv,
const double* zizj, const double* mbigd,
const double* dvrc, const double* big6w,
const double* heta, const double* bigh,
const double* bigw, const double* c0,
const double* costheta, const double* bigb,
const double* big2b, const double* bigc);
void vashishta_gpu_clear();
int ** vashishta_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 vashishta_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 vashishta_gpu_bytes();
extern double lmp_gpu_forces(double **f, double **tor, double *eatom,
double **vatom, double *virial, double &ecoul);
/* ---------------------------------------------------------------------- */
PairVashishtaGPU::PairVashishtaGPU(LAMMPS *lmp) : PairVashishta(lmp), gpu_mode(GPU_FORCE)
{
cpu_time = 0.0;
reinitflag = 0;
gpu_allocated = false;
GPU_EXTRA::gpu_ready(lmp->modify, lmp->error);
cutghost = NULL;
ghostneigh = 1;
}
/* ----------------------------------------------------------------------
check if allocated, since class can be destructed when incomplete
------------------------------------------------------------------------- */
PairVashishtaGPU::~PairVashishtaGPU()
{
vashishta_gpu_clear();
if (allocated)
memory->destroy(cutghost);
}
/* ---------------------------------------------------------------------- */
void PairVashishtaGPU::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 = vashishta_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;
vashishta_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 PairVashishtaGPU::allocate()
{
if(!allocated) {
PairVashishta::allocate();
}
int n = atom->ntypes;
memory->create(cutghost,n+1,n+1,"pair:cutghost");
gpu_allocated = true;
}
/* ----------------------------------------------------------------------
init specific to this pair style
------------------------------------------------------------------------- */
void PairVashishtaGPU::init_style()
{
double cell_size = cutmax + neighbor->skin;
if (atom->tag_enable == 0)
error->all(FLERR,"Pair style vashishta/gpu requires atom IDs");
if (force->newton_pair != 0)
error->all(FLERR,"Pair style vashishta/gpu requires newton pair off");
double *cutsq, *r0, *r0eps, *gamma, *eta;
double *lam1inv, *lam4inv, *zizj, *mbigd;
double *dvrc, *big6w, *heta, *bigh;
double *bigw, *c0, *costheta, *bigb;
double *big2b, *bigc;
cutsq = r0 = gamma = eta = NULL;
lam1inv = lam4inv = zizj = mbigd = NULL;
dvrc = big6w = heta = bigh = NULL;
bigw = c0 = costheta = bigb = NULL;
big2b = bigc = NULL;
memory->create(cutsq,nparams,"pair:cutsq");
memory->create(r0,nparams,"pair:r0");
memory->create(gamma,nparams,"pair:gamma");
memory->create(eta,nparams,"pair:eta");
memory->create(lam1inv,nparams,"pair:lam1inv");
memory->create(lam4inv,nparams,"pair:lam4inv");
memory->create(zizj,nparams,"pair:zizj");
memory->create(mbigd,nparams,"pair:mbigd");
memory->create(dvrc,nparams,"pair:dvrc");
memory->create(big6w,nparams,"pair:big6w");
memory->create(heta,nparams,"pair:heta");
memory->create(bigh,nparams,"pair:bigh");
memory->create(bigw,nparams,"pair:bigw");
memory->create(c0,nparams,"pair:c0");
memory->create(costheta,nparams,"pair:costheta");
memory->create(bigb,nparams,"pair:bigb");
memory->create(big2b,nparams,"pair:big2b");
memory->create(bigc,nparams,"pair:bigc");
for (int i = 0; i < nparams; i++) {
cutsq[i] = params[i].cutsq;
r0[i] = params[i].r0;
gamma[i] = params[i].gamma;
eta[i] = params[i].eta;
lam1inv[i] = params[i].lam1inv;
lam4inv[i] = params[i].lam4inv;
zizj[i] = params[i].zizj;
mbigd[i] = params[i].mbigd;
dvrc[i] = params[i].dvrc;
big6w[i] = params[i].big6w;
heta[i] = params[i].heta;
bigh[i] = params[i].bigh;
bigw[i] = params[i].bigw;
c0[i] = params[i].c0;
costheta[i] = params[i].costheta;
bigb[i] = params[i].bigb;
big2b[i] = params[i].big2b;
bigc[i] = params[i].bigc;
}
int success = vashishta_gpu_init(atom->ntypes+1, atom->nlocal, atom->nlocal+atom->nghost, 500,
cell_size, gpu_mode, screen, map, nelements,
elem2param, nparams, cutsq, r0, gamma, eta, lam1inv,
lam4inv, zizj, mbigd, dvrc, big6w, heta, bigh, bigw,
c0, costheta, bigb, big2b, bigc);
memory->destroy(cutsq);
memory->destroy(r0);
memory->destroy(gamma);
memory->destroy(eta);
memory->destroy(lam1inv);
memory->destroy(lam4inv);
memory->destroy(zizj);
memory->destroy(mbigd);
memory->destroy(dvrc);
memory->destroy(big6w);
memory->destroy(heta);
memory->destroy(bigh);
memory->destroy(bigw);
memory->destroy(c0);
memory->destroy(costheta);
memory->destroy(bigb);
memory->destroy(big2b);
memory->destroy(bigc);
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 PairVashishtaGPU::init_one(int i, int j)
{
if(!gpu_allocated) {
allocate();
}
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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