4e52d8d927
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5278 f3b2605a-c512-4ea7-a41b-209d697bcdaa
319 lines
9.4 KiB
C++
319 lines
9.4 KiB
C++
/* ----------------------------------------------------------------------
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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 author: Mike Brown (SNL)
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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 "pair_lj96_cut_gpu.h"
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#include "atom.h"
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#include "atom_vec.h"
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#include "comm.h"
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#include "force.h"
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#include "neighbor.h"
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#include "neigh_list.h"
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#include "integrate.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 "universe.h"
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#include "update.h"
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#include "domain.h"
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#include "string.h"
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#define MIN(a,b) ((a) < (b) ? (a) : (b))
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#define MAX(a,b) ((a) > (b) ? (a) : (b))
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// External functions from cuda library for atom decomposition
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bool lj96_gpu_init(const int ntypes, double **cutsq, double **host_lj1,
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double **host_lj2, double **host_lj3, double **host_lj4,
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double **offset, double *special_lj, const int nlocal,
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const int nall, const int max_nbors, const int maxspecial,
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const double cell_size, int &gpu_mode, FILE *screen);
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void lj96_gpu_clear();
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int * lj96_gpu_compute_n(const int timestep, const int ago, const int inum,
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const int nall, double **host_x, int *host_type,
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double *boxlo, double *boxhi, int *tag, int **nspecial,
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int **special, 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);
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void lj96_gpu_compute(const int timestep, const int ago, const int inum,
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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, const bool eatom,
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const bool vatom, int &host_start, const double cpu_time,
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bool &success);
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double lj96_gpu_bytes();
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using namespace LAMMPS_NS;
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/* ---------------------------------------------------------------------- */
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PairLJ96CutGPU::PairLJ96CutGPU(LAMMPS *lmp) : PairLJ96Cut(lmp), gpu_mode(GPU_PAIR)
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{
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respa_enable = 0;
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cpu_time = 0.0;
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}
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/* ----------------------------------------------------------------------
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free all arrays
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------------------------------------------------------------------------- */
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PairLJ96CutGPU::~PairLJ96CutGPU()
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{
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lj96_gpu_clear();
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}
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/* ---------------------------------------------------------------------- */
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void PairLJ96CutGPU::compute(int eflag, int vflag)
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{
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if (eflag || vflag) ev_setup(eflag,vflag);
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else evflag = vflag_fdotr = 0;
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int nall = atom->nlocal + atom->nghost;
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int inum, host_start;
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bool success = true;
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if (gpu_mode == GPU_NEIGH) {
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inum = atom->nlocal;
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gpulist = lj96_gpu_compute_n(update->ntimestep, neighbor->ago, inum, nall,
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atom->x, atom->type, domain->sublo,
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domain->subhi, atom->tag, atom->nspecial,
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atom->special, eflag, vflag, eflag_atom,
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vflag_atom, host_start, cpu_time, success);
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} else {
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inum = list->inum;
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lj96_gpu_compute(update->ntimestep, neighbor->ago, inum, nall, atom->x,
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atom->type, list->ilist, list->numneigh, list->firstneigh,
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eflag, vflag, eflag_atom, vflag_atom, host_start, cpu_time,
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success);
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}
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if (!success)
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error->one("Out of memory on GPGPU");
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if (host_start<inum) {
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cpu_time = MPI_Wtime();
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if (gpu_mode == GPU_NEIGH)
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cpu_compute(gpulist, host_start, eflag, vflag);
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else
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cpu_compute(host_start, eflag, vflag);
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cpu_time = MPI_Wtime() - cpu_time;
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}
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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 PairLJ96CutGPU::init_style()
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{
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cut_respa = NULL;
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if (force->pair_match("gpu",0) == NULL)
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error->all("Cannot use pair hybrid with multiple GPU pair styles");
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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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bool init_ok = lj96_gpu_init(atom->ntypes+1, cutsq, lj1, lj2, lj3, lj4,
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offset, force->special_lj, atom->nlocal,
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atom->nlocal+atom->nghost, 300, maxspecial,
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cell_size, gpu_mode, screen);
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if (!init_ok)
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error->one("Insufficient memory on accelerator (or no fix gpu).\n");
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if (force->newton_pair)
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error->all("Cannot use newton pair with GPU LJ96 pair style");
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if (gpu_mode != GPU_NEIGH) {
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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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}
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/* ---------------------------------------------------------------------- */
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double PairLJ96CutGPU::memory_usage()
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{
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double bytes = Pair::memory_usage();
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return bytes + lj96_gpu_bytes();
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}
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/* ---------------------------------------------------------------------- */
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void PairLJ96CutGPU::cpu_compute(int start, int eflag, int vflag) {
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int i,j,ii,jj,inum,jnum,itype,jtype;
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double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair;
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double rsq,r2inv,r3inv,r6inv,forcelj,factor_lj;
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int *ilist,*jlist,*numneigh,**firstneigh;
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double **x = atom->x;
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double **f = atom->f;
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int *type = atom->type;
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int nlocal = atom->nlocal;
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int nall = nlocal + atom->nghost;
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double *special_lj = force->special_lj;
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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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// loop over neighbors of my atoms
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for (ii = start; ii < inum; ii++) {
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i = ilist[ii];
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xtmp = x[i][0];
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ytmp = x[i][1];
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ztmp = x[i][2];
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itype = type[i];
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jlist = firstneigh[i];
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jnum = numneigh[i];
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for (jj = 0; jj < jnum; jj++) {
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j = jlist[jj];
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if (j < nall) factor_lj = 1.0;
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else {
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factor_lj = special_lj[j/nall];
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j %= nall;
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}
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delx = xtmp - x[j][0];
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dely = ytmp - x[j][1];
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delz = ztmp - x[j][2];
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rsq = delx*delx + dely*dely + delz*delz;
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jtype = type[j];
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if (rsq < cutsq[itype][jtype]) {
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r2inv = 1.0/rsq;
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r6inv = r2inv*r2inv*r2inv;
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r3inv = sqrt(r6inv);
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forcelj = r6inv * (lj1[itype][jtype]*r3inv - lj2[itype][jtype]);
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fpair = factor_lj*forcelj*r2inv;
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f[i][0] += delx*fpair;
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f[i][1] += dely*fpair;
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f[i][2] += delz*fpair;
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if (eflag) {
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evdwl = r6inv*(lj3[itype][jtype]*r3inv-lj4[itype][jtype]) -
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offset[itype][jtype];
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evdwl *= factor_lj;
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}
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if (evflag) ev_tally_full(i,evdwl,0.0,fpair,delx,dely,delz);
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}
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}
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}
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}
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/* ---------------------------------------------------------------------- */
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void PairLJ96CutGPU::cpu_compute(int *nbors, int start, int eflag, int vflag) {
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int i,j,itype,jtype;
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int nlocal = atom->nlocal;
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int nall = nlocal + atom->nghost;
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int stride = nlocal-start;
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double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair;
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double rsq,r2inv,r3inv,r6inv,forcelj,factor_lj;
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double *special_lj = force->special_lj;
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double **x = atom->x;
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double **f = atom->f;
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int *type = atom->type;
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// loop over neighbors of my atoms
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for (i = start; i < nlocal; i++) {
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xtmp = x[i][0];
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ytmp = x[i][1];
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ztmp = x[i][2];
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itype = type[i];
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int *nbor = nbors + i - start;
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int jnum = *nbor;
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nbor += stride;
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int *nbor_end = nbor + stride * jnum;
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for (; nbor<nbor_end; nbor+=stride) {
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j = *nbor;
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if (j < nall) factor_lj = 1.0;
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else {
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factor_lj = special_lj[j/nall];
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j %= nall;
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}
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delx = xtmp - x[j][0];
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dely = ytmp - x[j][1];
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delz = ztmp - x[j][2];
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rsq = delx*delx + dely*dely + delz*delz;
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jtype = type[j];
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if (rsq < cutsq[itype][jtype]) {
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r2inv = 1.0/rsq;
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r6inv = r2inv*r2inv*r2inv;
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r3inv = sqrt(r6inv);
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forcelj = r6inv * (lj1[itype][jtype]*r3inv - lj2[itype][jtype]);
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fpair = factor_lj*forcelj*r2inv;
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f[i][0] += delx*fpair;
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f[i][1] += dely*fpair;
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f[i][2] += delz*fpair;
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if (eflag) {
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evdwl = r6inv*(lj3[itype][jtype]*r3inv-lj4[itype][jtype]) -
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offset[itype][jtype];
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evdwl *= factor_lj;
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}
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if (j<start) {
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if (evflag) ev_tally_full(i,evdwl,0.0,fpair,delx,dely,delz);
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} else {
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if (j<nlocal) {
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f[j][0] -= delx*fpair;
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f[j][1] -= dely*fpair;
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f[j][2] -= delz*fpair;
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}
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if (evflag) ev_tally(i,j,nlocal,0,
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evdwl,0.0,fpair,delx,dely,delz);
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}
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}
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}
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}
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}
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