git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7573 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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sjplimp
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src/GPU/pair_eam_gpu.cpp
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243
src/GPU/pair_eam_gpu.cpp
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/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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http://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 authors: Trung Dac Nguyen (ORNL), W. Michael Brown (ORNL)
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------------------------------------------------------------------------- */
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#include "math.h"
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#include "stdio.h"
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#include "stdlib.h"
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#include "string.h"
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#include "pair_eam_gpu.h"
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#include "atom.h"
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#include "force.h"
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#include "comm.h"
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#include "domain.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 "neigh_request.h"
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#include "gpu_extra.h"
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using namespace LAMMPS_NS;
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#define MAXLINE 1024
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// External functions from cuda library for atom decomposition
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int eam_gpu_init(const int ntypes, double host_cutforcesq,
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int **host_type2rhor, int **host_type2z2r,
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int *host_type2frho, double ***host_rhor_spline,
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double ***host_z2r_spline, double ***host_frho_spline,
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double rdr, double rdrho, int nrhor, int nrho, int nz2r,
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int nfrho, int nr, const int nlocal, const int nall,
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const int max_nbors, const int maxspecial,
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const double cell_size, int &gpu_mode, FILE *screen,
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int &fp_size);
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void eam_gpu_clear();
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int** eam_gpu_compute_n(const int ago, const int inum_full, const int nall,
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double **host_x, int *host_type, double *sublo,
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double *subhi, int *tag, int **nspecial, int **special,
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const bool eflag, const bool vflag, const bool eatom,
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const bool vatom, int &host_start, int **ilist,
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int **jnum, const double cpu_time, bool &success,
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int &inum, void **fp_ptr);
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void eam_gpu_compute(const int ago, const int inum_full, const int nlocal,
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const int nall,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, void **fp_ptr);
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void eam_gpu_compute_force(int *ilist, const bool eflag, const bool vflag,
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const bool eatom, const bool vatom);
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double eam_gpu_bytes();
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/* ---------------------------------------------------------------------- */
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PairEAMGPU::PairEAMGPU(LAMMPS *lmp) : PairEAM(lmp), gpu_mode(GPU_FORCE)
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{
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respa_enable = 0;
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cpu_time = 0.0;
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GPU_EXTRA::gpu_ready(lmp->modify, lmp->error);
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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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PairEAMGPU::~PairEAMGPU()
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{
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eam_gpu_clear();
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}
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/* ---------------------------------------------------------------------- */
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double PairEAMGPU::memory_usage()
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{
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double bytes = Pair::memory_usage();
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return bytes + eam_gpu_bytes();
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}
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/* ---------------------------------------------------------------------- */
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void PairEAMGPU::compute(int eflag, int vflag)
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{
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int i,j,ii,jj,m,jnum,itype,jtype;
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double evdwl,*coeff;
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evdwl = 0.0;
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if (eflag || vflag) ev_setup(eflag,vflag);
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else evflag = vflag_fdotr = eflag_global = eflag_atom = 0;
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int nlocal = atom->nlocal;
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int newton_pair = force->newton_pair;
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// compute density on each atom on GPU
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int nall = atom->nlocal + atom->nghost;
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int inum, host_start, inum_dev;
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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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inum = atom->nlocal;
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firstneigh = eam_gpu_compute_n(neighbor->ago, inum, nall, atom->x,
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atom->type, domain->sublo, domain->subhi,
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atom->tag, atom->nspecial, atom->special,
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eflag, vflag, eflag_atom, vflag_atom,
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host_start, &ilist, &numneigh, cpu_time,
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success, inum_dev, &fp_pinned);
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} else { // gpu_mode == GPU_FORCE
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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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eam_gpu_compute(neighbor->ago, inum, nlocal, nall, atom->x, atom->type,
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ilist, numneigh, firstneigh, eflag, vflag, eflag_atom,
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vflag_atom, host_start, cpu_time, success, &fp_pinned);
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}
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if (!success)
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error->one(FLERR,"Out of memory on GPGPU");
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// communicate derivative of embedding function
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comm->forward_comm_pair(this);
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// compute forces on each atom on GPU
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if (gpu_mode != GPU_FORCE)
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eam_gpu_compute_force(NULL, eflag, vflag, eflag_atom, vflag_atom);
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else
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eam_gpu_compute_force(ilist, eflag, vflag, eflag_atom, vflag_atom);
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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 PairEAMGPU::init_style()
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{
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if (force->newton_pair)
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error->all(FLERR,"Cannot use newton pair with eam/gpu pair style");
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if (!allocated) error->all(FLERR,"Not allocate memory eam/gpu pair style");
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// convert read-in file(s) to arrays and spline them
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file2array();
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array2spline();
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// Repeat cutsq calculation because done after call to init_style
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double maxcut = -1.0;
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double cut;
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for (int i = 1; i <= atom->ntypes; i++) {
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for (int j = i; j <= atom->ntypes; j++) {
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if (setflag[i][j] != 0 || (setflag[i][i] != 0 && setflag[j][j] != 0)) {
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cut = init_one(i,j);
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cut *= cut;
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if (cut > maxcut)
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maxcut = cut;
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cutsq[i][j] = cutsq[j][i] = cut;
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} else
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cutsq[i][j] = cutsq[j][i] = 0.0;
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}
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}
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double cell_size = sqrt(maxcut) + neighbor->skin;
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int maxspecial=0;
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if (atom->molecular)
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maxspecial=atom->maxspecial;
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int fp_size;
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int success = eam_gpu_init(atom->ntypes+1, cutforcesq, type2rhor, type2z2r,
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type2frho, rhor_spline, z2r_spline, frho_spline,
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rdr, rdrho, nrhor, nrho, nz2r, nfrho, nr,
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atom->nlocal, atom->nlocal+atom->nghost, 300,
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maxspecial, cell_size, gpu_mode, screen, fp_size);
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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);
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neighbor->requests[irequest]->half = 0;
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neighbor->requests[irequest]->full = 1;
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}
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if (fp_size == sizeof(double))
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fp_single = false;
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else
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fp_single = true;
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}
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/* ---------------------------------------------------------------------- */
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int PairEAMGPU::pack_comm(int n, int *list, double *buf, int pbc_flag,
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int *pbc)
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{
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int i,j,m;
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m = 0;
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if (fp_single) {
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float *fp_ptr = (float *)fp_pinned;
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for (i = 0; i < n; i++) {
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j = list[i];
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buf[m++] = static_cast<double>(fp_ptr[j]);
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}
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} else {
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double *fp_ptr = (double *)fp_pinned;
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for (i = 0; i < n; i++) {
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j = list[i];
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buf[m++] = fp_ptr[j];
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}
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}
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return 1;
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}
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/* ---------------------------------------------------------------------- */
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void PairEAMGPU::unpack_comm(int n, int first, double *buf)
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{
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int i,m,last;
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m = 0;
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last = first + n;
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if (fp_single) {
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float *fp_ptr = (float *)fp_pinned;
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for (i = first; i < last; i++) fp_ptr[i] = buf[m++];
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} else {
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double *fp_ptr = (double *)fp_pinned;
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for (i = first; i < last; i++) fp_ptr[i] = buf[m++];
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}
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}
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