coul_debye with OMP
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rhouliha
237
src/USER-OPENMP/pair_coul_debye_omp.cpp
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237
src/USER-OPENMP/pair_coul_debye_omp.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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#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_coul_debye_omp.h"
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#include "atom.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 "memory.h"
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#include "error.h"
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using namespace LAMMPS_NS;
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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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/* ---------------------------------------------------------------------- */
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PairCoulDebyeOMP::PairCoulDebyeOMP(LAMMPS *lmp) : PairCoulCutOMP(lmp) {}
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/* ---------------------------------------------------------------------- */
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void PairCoulDebyeOMP::compute(int eflag, int vflag)
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{
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if (eflag || vflag) {
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ev_setup(eflag,vflag);
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ev_setup_thr(eflag,vflag);
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} else evflag = vflag_fdotr = 0;
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if (evflag) {
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if (eflag) {
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if (force->newton_pair) return eval<1,1,1>();
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else return eval<1,1,0>();
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} else {
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if (force->newton_pair) return eval<1,0,1>();
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else return eval<1,0,0>();
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}
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} else {
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if (force->newton_pair) return eval<0,0,1>();
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else return eval<0,0,0>();
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}
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}
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template <int EVFLAG, int EFLAG, int NEWTON_PAIR>
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void PairCoulDebyeOMP::eval()
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{
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#if defined(_OPENMP)
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#pragma omp parallel default(shared)
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#endif
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{
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int i,j,ii,jj,inum,jnum,itype,jtype, tid;
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double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,ecoul,fpair;
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double rsq,r2inv,r,rinv,forcecoul,factor_coul,screening;
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int *ilist,*jlist,*numneigh,**firstneigh;
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ecoul = 0.0;
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const int nlocal = atom->nlocal;
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const int nall = nlocal + atom->nghost;
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const int nthreads = comm->nthreads;
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double **x = atom->x;
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double **f = atom->f;
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double *q = atom->q;
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int *type = atom->type;
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double *special_coul = force->special_coul;
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double *special_lj = force->special_lj;
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double qqrd2e = force->qqrd2e;
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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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int iifrom, iito;
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f = loop_setup_thr(f, iifrom, iito, tid, inum, nall, nthreads);
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for (ii = iifrom; ii < iito; ++ii) {
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i = ilist[ii];
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qtmp = q[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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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_coul = 1.0;
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else {
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factor_coul = special_coul[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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r = sqrt(rsq);
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rinv = 1.0/r;
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screening = exp(-kappa*r);
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forcecoul = qqrd2e * qtmp*q[j] * screening * (kappa + rinv);
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fpair = factor_coul*forcecoul * 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 (NEWTON_PAIR || 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 (EFLAG)
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ecoul = factor_coul * qqrd2e * qtmp*q[j] * rinv * screening;
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if (EVFLAG) ev_tally_thr(i,j,nlocal,NEWTON_PAIR,
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0.0,ecoul,fpair,delx,dely,delz, tid);
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}
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}
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}
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// reduce per thread forces into global force array.
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force_reduce_thr(atom->f, nall, nthreads, tid);
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}
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ev_reduce_thr();
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if (vflag_fdotr) virial_compute();
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}
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/* ----------------------------------------------------------------------
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global settings
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------------------------------------------------------------------------- */
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void PairCoulDebyeOMP::settings(int narg, char **arg)
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{
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if (narg != 2) error->all("Illegal pair_style command");
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kappa = force->numeric(arg[0]);
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cut_global = force->numeric(arg[1]);
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// reset cutoffs that have been explicitly set
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if (allocated) {
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int i,j;
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for (i = 1; i <= atom->ntypes; i++)
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for (j = i+1; j <= atom->ntypes; j++)
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if (setflag[i][j]) cut[i][j] = cut_global;
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}
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}
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/* ----------------------------------------------------------------------
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proc 0 writes to restart file
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------------------------------------------------------------------------- */
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void PairCoulDebyeOMP::write_restart_settings(FILE *fp)
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{
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fwrite(&cut_global,sizeof(double),1,fp);
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fwrite(&kappa,sizeof(double),1,fp);
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fwrite(&offset_flag,sizeof(int),1,fp);
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fwrite(&mix_flag,sizeof(int),1,fp);
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}
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/* ----------------------------------------------------------------------
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proc 0 reads from restart file, bcasts
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------------------------------------------------------------------------- */
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void PairCoulDebyeOMP::read_restart_settings(FILE *fp)
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{
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if (comm->me == 0) {
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fread(&cut_global,sizeof(double),1,fp);
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fread(&kappa,sizeof(double),1,fp);
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fread(&offset_flag,sizeof(int),1,fp);
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fread(&mix_flag,sizeof(int),1,fp);
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}
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MPI_Bcast(&cut_global,1,MPI_DOUBLE,0,world);
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MPI_Bcast(&kappa,1,MPI_DOUBLE,0,world);
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MPI_Bcast(&offset_flag,1,MPI_INT,0,world);
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MPI_Bcast(&mix_flag,1,MPI_INT,0,world);
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}
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/* ---------------------------------------------------------------------- */
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double PairCoulDebyeOMP::single(int i, int j, int itype, int jtype,
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double rsq, double factor_coul, double factor_lj,
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double &fforce)
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{
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double r2inv,r,rinv,forcecoul,phicoul,screening;
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r2inv = 1.0/rsq;
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r = sqrt(rsq);
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rinv = 1.0/r;
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screening = exp(-kappa*r);
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forcecoul = force->qqrd2e * atom->q[i]*atom->q[j] *
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screening * (kappa + rinv);
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fforce = factor_coul*forcecoul * r2inv;
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phicoul = force->qqrd2e * atom->q[i]*atom->q[j] * rinv * screening;
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return factor_coul*phicoul;
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}
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/* ---------------------------------------------------------------------- */
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double PairCoulDebyeOMP::memory_usage()
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{
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const int n=atom->ntypes;
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double bytes = PairOMP::memory_usage();
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bytes += 9*((n+1)*(n+1) * sizeof(double) + (n+1)*sizeof(double *));
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bytes += 1*((n+1)*(n+1) * sizeof(int) + (n+1)*sizeof(int *));
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return bytes;
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}
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48
src/USER-OPENMP/pair_coul_debye_omp.h
Normal file
48
src/USER-OPENMP/pair_coul_debye_omp.h
Normal file
@ -0,0 +1,48 @@
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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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#ifdef PAIR_CLASS
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PairStyle(coul/debye/omp,PairCoulDebyeOMP)
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#else
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#ifndef LMP_PAIR_COUL_DEBYE_OMP_H
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#define LMP_PAIR_COUL_DEBYE_OMP_H
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#include "pair_coul_cut_omp.h"
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namespace LAMMPS_NS {
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class PairCoulDebyeOMP : public PairCoulCutOMP {
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public:
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PairCoulDebyeOMP(class LAMMPS *);
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virtual void compute(int, int);
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virtual void settings(int, char **);
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virtual void write_restart_settings(FILE *);
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virtual void read_restart_settings(FILE *);
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virtual double single(int, int, int, int, double, double, double, double &);
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virtual double memory_usage();
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protected:
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template <int EVFLAG, int EFLAG, int NEWTON_PAIR> void eval();
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private:
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double kappa;
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};
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}
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#endif
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#endif
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