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lammps/src/GPU/pair_tersoff_zbl_gpu.cpp
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pair_tersoff_zbl_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: Trung Dac Nguyen (ndactrung@gmail.com)
------------------------------------------------------------------------- */
#include <math.h>
#include <stdio.h>
#include <stdlib.h>
#include <string.h>
#include "pair_tersoff_zbl_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 tersoff_zbl_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* ts_lam1, const double* ts_lam2,
const double* ts_lam3, const double* ts_powermint,
const double* ts_biga, const double* ts_bigb,
const double* ts_bigr, const double* ts_bigd,
const double* ts_c1, const double* ts_c2,
const double* ts_c3, const double* ts_c4,
const double* ts_c, const double* ts_d,
const double* ts_h, const double* ts_gamma,
const double* ts_beta, const double* ts_powern,
const double* ts_Z_i, const double* ts_Z_j,
const double* ts_ZBLcut, const double* ts_ZBLexpscale,
const double global_e, const double global_a_0,
const double global_epsilon_0, const double* ts_cutsq);
void tersoff_zbl_gpu_clear();
int ** tersoff_zbl_gpu_compute_n(const int ago, const int inum_full,
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 tersoff_zbl_gpu_compute(const int ago, const int nlocal, const int nall,
const int nlist, 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 tersoff_zbl_gpu_bytes();
extern double lmp_gpu_forces(double **f, double **tor, double *eatom,
double **vatom, double *virial, double &ecoul);
/* ---------------------------------------------------------------------- */
PairTersoffZBLGPU::PairTersoffZBLGPU(LAMMPS *lmp) : PairTersoffZBL(lmp),
gpu_mode(GPU_FORCE)
{
cpu_time = 0.0;
GPU_EXTRA::gpu_ready(lmp->modify, lmp->error);
cutghost = NULL;
ghostneigh = 1;
}
/* ----------------------------------------------------------------------
check if allocated, since class can be destructed when incomplete
------------------------------------------------------------------------- */
PairTersoffZBLGPU::~PairTersoffZBLGPU()
{
tersoff_zbl_gpu_clear();
if (allocated)
memory->destroy(cutghost);
}
/* ---------------------------------------------------------------------- */
void PairTersoffZBLGPU::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 = tersoff_zbl_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;
tersoff_zbl_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 PairTersoffZBLGPU::allocate()
{
PairTersoffZBL::allocate();
int n = atom->ntypes;
memory->create(cutghost,n+1,n+1,"pair:cutghost");
}
/* ----------------------------------------------------------------------
init specific to this pair style
------------------------------------------------------------------------- */
void PairTersoffZBLGPU::init_style()
{
double cell_size = cutmax + neighbor->skin;
if (atom->tag_enable == 0)
error->all(FLERR,"Pair style tersoff/zbl/gpu requires atom IDs");
if (force->newton_pair != 0)
error->all(FLERR,"Pair style tersoff/zbl/gpu requires newton pair off");
double *lam1, *lam2, *lam3, *powermint;
double *biga, *bigb, *bigr, *bigd;
double *c1, *c2, *c3, *c4;
double *c, *d, *h, *gamma;
double *beta, *powern, *Z_i, *Z_j, *ZBLcut, *ZBLexpscale, *_cutsq;
lam1 = lam2 = lam3 = powermint = NULL;
biga = bigb = bigr = bigd = NULL;
c1 = c2 = c3 = c4 = NULL;
c = d = h = gamma = NULL;
beta = powern = Z_i = Z_j = ZBLcut = ZBLexpscale = _cutsq = NULL;
memory->create(lam1,nparams,"pair:lam1");
memory->create(lam2,nparams,"pair:lam2");
memory->create(lam3,nparams,"pair:lam3");
memory->create(powermint,nparams,"pair:powermint");
memory->create(biga,nparams,"pair:biga");
memory->create(bigb,nparams,"pair:bigb");
memory->create(bigr,nparams,"pair:bigr");
memory->create(bigd,nparams,"pair:bigd");
memory->create(c1,nparams,"pair:c1");
memory->create(c2,nparams,"pair:c2");
memory->create(c3,nparams,"pair:c3");
memory->create(c4,nparams,"pair:c4");
memory->create(c,nparams,"pair:c");
memory->create(d,nparams,"pair:d");
memory->create(h,nparams,"pair:h");
memory->create(gamma,nparams,"pair:gamma");
memory->create(beta,nparams,"pair:beta");
memory->create(powern,nparams,"pair:powern");
memory->create(Z_i,nparams,"pair:Z_i");
memory->create(Z_j,nparams,"pair:Z_j");
memory->create(ZBLcut,nparams,"pair:ZBLcut");
memory->create(ZBLexpscale,nparams,"pair:ZBLexpscale");
memory->create(_cutsq,nparams,"pair:_cutsq");
for (int i = 0; i < nparams; i++) {
lam1[i] = params[i].lam1;
lam2[i] = params[i].lam2;
lam3[i] = params[i].lam3;
powermint[i] = params[i].powermint;
biga[i] = params[i].biga;
bigb[i] = params[i].bigb;
bigr[i] = params[i].bigr;
bigd[i] = params[i].bigd;
c1[i] = params[i].c1;
c2[i] = params[i].c2;
c3[i] = params[i].c3;
c4[i] = params[i].c4;
c[i] = params[i].c;
d[i] = params[i].d;
h[i] = params[i].h;
gamma[i] = params[i].gamma;
beta[i] = params[i].beta;
powern[i] = params[i].powern;
Z_i[i] = params[i].Z_i;
Z_j[i] = params[i].Z_j;
ZBLcut[i] = params[i].ZBLcut;
ZBLexpscale[i] = params[i].ZBLexpscale;
_cutsq[i] = params[i].cutsq;
}
int success = tersoff_zbl_gpu_init(atom->ntypes+1, atom->nlocal,
atom->nlocal+atom->nghost, 300,
cell_size, gpu_mode, screen, map, nelements,
elem2param, nparams, lam1, lam2, lam3,
powermint, biga, bigb, bigr, bigd,
c1, c2, c3, c4, c, d, h, gamma,
beta, powern, Z_i, Z_j, ZBLcut, ZBLexpscale,
global_e, global_a_0, global_epsilon_0, _cutsq);
memory->destroy(lam1);
memory->destroy(lam2);
memory->destroy(lam3);
memory->destroy(powermint);
memory->destroy(biga);
memory->destroy(bigb);
memory->destroy(bigr);
memory->destroy(bigd);
memory->destroy(c1);
memory->destroy(c2);
memory->destroy(c3);
memory->destroy(c4);
memory->destroy(c);
memory->destroy(d);
memory->destroy(h);
memory->destroy(gamma);
memory->destroy(beta);
memory->destroy(powern);
memory->destroy(Z_i);
memory->destroy(Z_j);
memory->destroy(ZBLcut);
memory->destroy(ZBLexpscale);
memory->destroy(_cutsq);
GPU_EXTRA::check_flag(success,error,world);
if (gpu_mode == GPU_FORCE) {
int irequest = neighbor->request(this);
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 PairTersoffZBLGPU::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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