git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10671 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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sjplimp
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src/GPU/pair_beck_gpu.cpp
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244
src/GPU/pair_beck_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 author: Trung Dac Nguyen (ORNL)
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------------------------------------------------------------------------- */
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#include "lmptype.h"
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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_beck_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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#include "gpu_extra.h"
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#include "math_special.h"
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// External functions from cuda library for atom decomposition
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int beck_gpu_init(const int ntypes, double **cutsq, double **host_aa,
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double **alpha, double **beta, double **AA, double **BB,
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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 beck_gpu_clear();
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int ** beck_gpu_compute_n(const int ago, const int inum,
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const int nall, double **host_x, int *host_type,
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double *sublo, double *subhi, 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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int **ilist, int **jnum,
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const double cpu_time, bool &success);
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void beck_gpu_compute(const int ago, const int inum, const int nall,
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double **host_x, int *host_type, int *ilist, int *numj,
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int **firstneigh, 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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double beck_gpu_bytes();
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using namespace LAMMPS_NS;
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using namespace MathSpecial;
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/* ---------------------------------------------------------------------- */
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PairBeckGPU::PairBeckGPU(LAMMPS *lmp) : PairBeck(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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free all arrays
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------------------------------------------------------------------------- */
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PairBeckGPU::~PairBeckGPU()
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{
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beck_gpu_clear();
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}
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/* ---------------------------------------------------------------------- */
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void PairBeckGPU::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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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 = beck_gpu_compute_n(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,
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&ilist, &numneigh, cpu_time, success);
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} else {
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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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beck_gpu_compute(neighbor->ago, inum, 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);
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}
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if (!success)
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error->one(FLERR,"Insufficient memory on accelerator");
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if (host_start<inum) {
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cpu_time = MPI_Wtime();
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cpu_compute(host_start, inum, eflag, vflag, ilist, numneigh, firstneigh);
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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 PairBeckGPU::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 beck/gpu pair style");
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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 success = beck_gpu_init(atom->ntypes+1, cutsq, aa, alpha, beta,
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AA, BB, 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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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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}
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/* ---------------------------------------------------------------------- */
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double PairBeckGPU::memory_usage()
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{
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double bytes = Pair::memory_usage();
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return bytes + beck_gpu_bytes();
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}
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/* ---------------------------------------------------------------------- */
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void PairBeckGPU::cpu_compute(int start, int inum, int eflag, int vflag,
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int *ilist, int *numneigh, int **firstneigh) {
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int i,j,ii,jj,jnum,itype,jtype;
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double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair;
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double rsq,r5,force_beck,factor_lj;
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double r,rinv;
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double aaij,alphaij,betaij;
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double term1,term1inv,term2,term3,term4,term5,term6;
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int *jlist;
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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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double *special_lj = force->special_lj;
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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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factor_lj = special_lj[sbmask(j)];
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j &= NEIGHMASK;
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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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r = sqrt(rsq);
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r5 = rsq*rsq*r;
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aaij = aa[itype][jtype];
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alphaij = alpha[itype][jtype];
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betaij = beta[itype][jtype];
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term1 = aaij*aaij + rsq;
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term2 = powint(term1,-5);
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term3 = 21.672 + 30.0*aaij*aaij + 6.0*rsq;
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term4 = alphaij + r5*betaij;
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term5 = alphaij + 6.0*r5*betaij;
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rinv = 1.0/r;
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force_beck = AA[itype][jtype]*exp(-1.0*r*term4)*term5;
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force_beck -= BB[itype][jtype]*r*term2*term3;
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fpair = factor_lj*force_beck*rinv;
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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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term6 = powint(term1,-3);
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term1inv = 1.0/term1;
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evdwl = AA[itype][jtype]*exp(-1.0*r*term4);
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evdwl -= BB[itype][jtype]*term6*(1.0+(2.709+3.0*aaij*aaij)*term1inv);
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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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