360 lines
9.2 KiB
C++
360 lines
9.2 KiB
C++
/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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https://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 "pair_eim_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 "memory.h"
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#include "neigh_list.h"
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#include "suffix.h"
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#include <cmath>
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#include "omp_compat.h"
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using namespace LAMMPS_NS;
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/* ---------------------------------------------------------------------- */
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PairEIMOMP::PairEIMOMP(LAMMPS *lmp) :
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PairEIM(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 PairEIMOMP::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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// grow energy and fp arrays if necessary
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// need to be atom->nmax in length
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if (atom->nmax > nmax) {
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memory->destroy(rho);
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memory->destroy(fp);
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nmax = atom->nmax;
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memory->create(rho,nthreads*nmax,"pair:rho");
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memory->create(fp,nthreads*nmax,"pair:fp");
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}
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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 (force->newton_pair)
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thr->init_eim(nall, rho, fp);
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else
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thr->init_eim(atom->nlocal, rho, fp);
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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 PairEIMOMP::eval(int iifrom, int iito, ThrData * const thr)
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{
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int i,j,ii,jj,m,jnum,itype,jtype;
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double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair;
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double rsq,r,p,rhoip,rhojp,phip,phi,coul,coulp,recip,psip;
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double *coeff;
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int *ilist,*jlist,*numneigh,**firstneigh;
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evdwl = 0.0;
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const dbl3_t * _noalias const x = (dbl3_t *) atom->x[0];
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dbl3_t * _noalias const f = (dbl3_t *) thr->get_f()[0];
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double * const rho_t = thr->get_rho();
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double * const fp_t = thr->get_fp();
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const int tid = thr->get_tid();
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const int nthreads = comm->nthreads;
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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 nall = nlocal + atom->nghost;
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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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// rho = density at each atom
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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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for (jj = 0; jj < jnum; jj++) {
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j = jlist[jj];
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j &= NEIGHMASK;
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jtype = type[j];
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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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if (rsq < cutforcesq[itype][jtype]) {
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p = sqrt(rsq)*rdr + 1.0;
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m = static_cast<int> (p);
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m = MIN(m,nr-1);
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p -= m;
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p = MIN(p,1.0);
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coeff = Fij_spline[type2Fij[itype][jtype]][m];
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rho_t[i] += ((coeff[3]*p + coeff[4])*p + coeff[5])*p + coeff[6];
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if (NEWTON_PAIR || j < nlocal) {
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coeff = Fij_spline[type2Fij[jtype][itype]][m];
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rho_t[j] += ((coeff[3]*p + coeff[4])*p + coeff[5])*p + coeff[6];
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}
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}
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}
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}
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// wait until all threads are done with computation
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sync_threads();
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// communicate and sum densities
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if (NEWTON_PAIR) {
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// reduce per thread density
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thr->timer(Timer::PAIR);
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data_reduce_thr(rho, nall, nthreads, 1, tid);
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// wait until reduction is complete
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sync_threads();
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#if defined(_OPENMP)
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#pragma omp master
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#endif
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{
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rhofp = 1;
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comm->reverse_comm_pair(this);
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}
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} else {
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thr->timer(Timer::PAIR);
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data_reduce_thr(rho, nlocal, nthreads, 1, tid);
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// wait until reduction is complete
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sync_threads();
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}
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#if defined(_OPENMP)
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#pragma omp master
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#endif
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{
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rhofp = 1;
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comm->forward_comm_pair(this);
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}
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// wait until master is finished communicating
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sync_threads();
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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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for (jj = 0; jj < jnum; jj++) {
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j = jlist[jj];
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j &= NEIGHMASK;
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jtype = type[j];
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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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if (rsq < cutforcesq[itype][jtype]) {
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p = sqrt(rsq)*rdr + 1.0;
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m = static_cast<int> (p);
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m = MIN(m,nr-1);
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p -= m;
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p = MIN(p,1.0);
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coeff = Gij_spline[type2Gij[itype][jtype]][m];
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fp_t[i] += rho[j]*(((coeff[3]*p + coeff[4])*p + coeff[5])*p + coeff[6]);
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if (NEWTON_PAIR || j < nlocal) {
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fp_t[j] += rho[i]*(((coeff[3]*p + coeff[4])*p + coeff[5])*p +
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coeff[6]);
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}
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}
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}
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}
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// wait until all threads are done with computation
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sync_threads();
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// communicate and sum modified densities
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if (NEWTON_PAIR) {
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// reduce per thread density
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thr->timer(Timer::PAIR);
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data_reduce_thr(fp, nall, nthreads, 1, tid);
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// wait until reduction is complete
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sync_threads();
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#if defined(_OPENMP)
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#pragma omp master
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#endif
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{
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rhofp = 2;
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comm->reverse_comm_pair(this);
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}
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} else {
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thr->timer(Timer::PAIR);
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data_reduce_thr(fp, nlocal, nthreads, 1, tid);
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// wait until reduction is complete
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sync_threads();
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}
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#if defined(_OPENMP)
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#pragma omp master
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#endif
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{
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rhofp = 2;
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comm->forward_comm_pair(this);
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}
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// wait until master is finished communicating
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sync_threads();
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for (ii = iifrom; ii < iito; ii++) {
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i = ilist[ii];
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itype = type[i];
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if (EFLAG) {
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phi = 0.5*rho[i]*fp[i];
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e_tally_thr(this, i, i, nlocal, NEWTON_PAIR, phi, 0.0, thr);
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}
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}
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// compute forces on each atom
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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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fxtmp = fytmp = fztmp = 0.0;
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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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j &= NEIGHMASK;
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jtype = type[j];
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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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if (rsq < cutforcesq[itype][jtype]) {
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r = sqrt(rsq);
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p = r*rdr + 1.0;
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m = static_cast<int> (p);
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m = MIN(m,nr-1);
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p -= m;
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p = MIN(p,1.0);
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// rhoip = derivative of (density at atom j due to atom i)
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// rhojp = derivative of (density at atom i due to atom j)
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// phi = pair potential energy
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// phip = phi'
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coeff = Fij_spline[type2Fij[jtype][itype]][m];
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rhoip = (coeff[0]*p + coeff[1])*p + coeff[2];
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coeff = Fij_spline[type2Fij[itype][jtype]][m];
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rhojp = (coeff[0]*p + coeff[1])*p + coeff[2];
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coeff = phiij_spline[type2phiij[itype][jtype]][m];
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phip = (coeff[0]*p + coeff[1])*p + coeff[2];
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phi = ((coeff[3]*p + coeff[4])*p + coeff[5])*p + coeff[6];
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coeff = Gij_spline[type2Gij[itype][jtype]][m];
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coul = ((coeff[3]*p + coeff[4])*p + coeff[5])*p + coeff[6];
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coulp = (coeff[0]*p + coeff[1])*p + coeff[2];
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psip = phip + (rho[i]*rho[j]-q0[itype]*q0[jtype])*coulp +
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fp[i]*rhojp + fp[j]*rhoip;
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recip = 1.0/r;
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fpair = -psip*recip;
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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) evdwl = phi-q0[itype]*q0[jtype]*coul;
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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 PairEIMOMP::memory_usage()
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{
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double bytes = memory_usage_thr();
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bytes += PairEIM::memory_usage();
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return bytes;
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}
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