163 lines
4.1 KiB
C++
163 lines
4.1 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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This software is distributed under 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: Axel Kohlmeyer (Temple U)
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------------------------------------------------------------------------- */
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#include "math.h"
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#include "pair_soft_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 "math_const.h"
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using namespace LAMMPS_NS;
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using namespace MathConst;
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#define SMALL 1.0e-4
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/* ---------------------------------------------------------------------- */
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PairSoftOMP::PairSoftOMP(LAMMPS *lmp) :
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PairSoft(lmp), ThrOMP(lmp, PAIR)
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{
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respa_enable = 0;
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}
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/* ---------------------------------------------------------------------- */
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void PairSoftOMP::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(this);
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} else evflag = vflag_fdotr = 0;
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const int nall = atom->nlocal + atom->nghost;
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const int nthreads = comm->nthreads;
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const int inum = list->inum;
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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 ifrom, ito, tid;
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double **f;
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f = loop_setup_thr(atom->f, ifrom, ito, tid, inum, nall, nthreads);
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if (evflag) {
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if (eflag) {
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if (force->newton_pair) eval<1,1,1>(f, ifrom, ito, tid);
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else eval<1,1,0>(f, ifrom, ito, tid);
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} else {
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if (force->newton_pair) eval<1,0,1>(f, ifrom, ito, tid);
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else eval<1,0,0>(f, ifrom, ito, tid);
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}
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} else {
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if (force->newton_pair) eval<0,0,1>(f, ifrom, ito, tid);
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else eval<0,0,0>(f, ifrom, ito, tid);
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}
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// reduce per thread forces into global force array.
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data_reduce_thr(&(atom->f[0][0]), nall, nthreads, 3, tid);
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} // end of omp parallel region
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// reduce per thread energy and virial, if requested.
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if (evflag) ev_reduce_thr(this);
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if (vflag_fdotr) virial_fdotr_compute();
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}
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template <int EVFLAG, int EFLAG, int NEWTON_PAIR>
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void PairSoftOMP::eval(double **f, int iifrom, int iito, int tid)
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{
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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 r,rsq,arg,factor_lj;
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int *ilist,*jlist,*numneigh,**firstneigh;
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evdwl = 0.0;
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double **x = atom->x;
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int *type = atom->type;
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int nlocal = atom->nlocal;
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double *special_lj = force->special_lj;
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double fxtmp,fytmp,fztmp;
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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 = iifrom; ii < iito; ++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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fxtmp=fytmp=fztmp=0.0;
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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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arg = MY_PI/cut[itype][jtype];
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if (r > SMALL) fpair = factor_lj * prefactor[itype][jtype] *
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sin(arg*r) * arg/r;
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else fpair = 0.0;
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fxtmp += delx*fpair;
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fytmp += dely*fpair;
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fztmp += 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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evdwl = factor_lj * prefactor[itype][jtype] * (1.0+cos(arg*r));
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if (EVFLAG) ev_tally_thr(this, i,j,nlocal,NEWTON_PAIR,
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evdwl,0.0,fpair,delx,dely,delz,tid);
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}
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}
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f[i][0] += fxtmp;
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f[i][1] += fytmp;
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f[i][2] += fztmp;
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}
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}
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/* ---------------------------------------------------------------------- */
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double PairSoftOMP::memory_usage()
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{
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double bytes = memory_usage_thr();
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bytes += PairSoft::memory_usage();
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return bytes;
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}
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