213 lines
6.2 KiB
C++
213 lines
6.2 KiB
C++
// clang-format off
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/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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https://www.lammps.org/, 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 "pair_table_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 "neigh_list.h"
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#include "suffix.h"
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#include "omp_compat.h"
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using namespace LAMMPS_NS;
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/* ---------------------------------------------------------------------- */
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PairTableOMP::PairTableOMP(LAMMPS *lmp) :
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PairTable(lmp), ThrOMP(lmp, THR_PAIR)
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{
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suffix_flag |= Suffix::OMP;
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respa_enable = 0;
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}
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/* ---------------------------------------------------------------------- */
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void PairTableOMP::compute(int eflag, int vflag)
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{
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ev_init(eflag,vflag);
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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 LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag)
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#endif
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{
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int ifrom, ito, tid;
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loop_setup_thr(ifrom, ito, tid, inum, nthreads);
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ThrData *thr = fix->get_thr(tid);
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thr->timer(Timer::START);
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ev_setup_thr(eflag, vflag, nall, eatom, vatom, nullptr, thr);
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if (evflag) {
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if (eflag) {
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if (force->newton_pair) eval<1,1,1>(ifrom, ito, thr);
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else eval<1,1,0>(ifrom, ito, thr);
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} else {
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if (force->newton_pair) eval<1,0,1>(ifrom, ito, thr);
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else eval<1,0,0>(ifrom, ito, thr);
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}
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} else {
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if (force->newton_pair) eval<0,0,1>(ifrom, ito, thr);
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else eval<0,0,0>(ifrom, ito, thr);
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}
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thr->timer(Timer::PAIR);
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reduce_thr(this, eflag, vflag, thr);
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} // end of omp parallel region
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}
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template <int EVFLAG, int EFLAG, int NEWTON_PAIR>
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void PairTableOMP::eval(int iifrom, int iito, ThrData * const thr)
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{
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int i,j,ii,jj,jnum,itype,jtype,itable;
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double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair;
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double rsq,factor_lj,fraction,value,a,b;
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int *ilist,*jlist,*numneigh,**firstneigh;
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const Table *tb;
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union_int_float_t rsq_lookup;
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int tlm1 = tablength - 1;
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evdwl = 0.0;
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const auto * _noalias const x = (dbl3_t *) atom->x[0];
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auto * _noalias const f = (dbl3_t *) thr->get_f()[0];
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const int * _noalias const type = atom->type;
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const int nlocal = atom->nlocal;
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const int tid = thr->get_tid();
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const double * _noalias const 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].x;
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ytmp = x[i].y;
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ztmp = x[i].z;
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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].x;
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dely = ytmp - x[j].y;
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delz = ztmp - x[j].z;
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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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tb = &tables[tabindex[itype][jtype]];
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if (check_error_thr((rsq < tb->innersq),tid,
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FLERR,"Pair distance < table inner cutoff"))
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return;
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if (tabstyle == LOOKUP) {
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itable = static_cast<int> ((rsq - tb->innersq) * tb->invdelta);
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if (check_error_thr((itable >= tlm1),tid,
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FLERR,"Pair distance > table outer cutoff"))
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return;
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fpair = factor_lj * tb->f[itable];
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} else if (tabstyle == LINEAR) {
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itable = static_cast<int> ((rsq - tb->innersq) * tb->invdelta);
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if (check_error_thr((itable >= tlm1),tid,
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FLERR,"Pair distance > table outer cutoff"))
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return;
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fraction = (rsq - tb->rsq[itable]) * tb->invdelta;
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value = tb->f[itable] + fraction*tb->df[itable];
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fpair = factor_lj * value;
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} else if (tabstyle == SPLINE) {
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itable = static_cast<int> ((rsq - tb->innersq) * tb->invdelta);
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if (check_error_thr((itable >= tlm1),tid,
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FLERR,"Pair distance > table outer cutoff"))
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return;
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b = (rsq - tb->rsq[itable]) * tb->invdelta;
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a = 1.0 - b;
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value = a * tb->f[itable] + b * tb->f[itable+1] +
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((a*a*a-a)*tb->f2[itable] + (b*b*b-b)*tb->f2[itable+1]) *
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tb->deltasq6;
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fpair = factor_lj * value;
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} else {
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rsq_lookup.f = rsq;
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itable = rsq_lookup.i & tb->nmask;
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itable >>= tb->nshiftbits;
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fraction = (rsq_lookup.f - tb->rsq[itable]) * tb->drsq[itable];
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value = tb->f[itable] + fraction*tb->df[itable];
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fpair = factor_lj * value;
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}
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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].x -= delx*fpair;
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f[j].y -= dely*fpair;
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f[j].z -= delz*fpair;
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}
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if (EFLAG) {
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if (tabstyle == LOOKUP)
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evdwl = tb->e[itable];
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else if (tabstyle == LINEAR || tabstyle == BITMAP)
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evdwl = tb->e[itable] + fraction*tb->de[itable];
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else
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evdwl = a * tb->e[itable] + b * tb->e[itable+1] +
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((a*a*a-a)*tb->e2[itable] + (b*b*b-b)*tb->e2[itable+1]) *
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tb->deltasq6;
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evdwl *= factor_lj;
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}
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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,thr);
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}
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}
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f[i].x += fxtmp;
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f[i].y += fytmp;
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f[i].z += fztmp;
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}
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}
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/* ---------------------------------------------------------------------- */
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double PairTableOMP::memory_usage()
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{
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double bytes = memory_usage_thr();
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bytes += PairTable::memory_usage();
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return bytes;
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}
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