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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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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_lj_charmm_coul_long_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 "suffix.h"
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using namespace LAMMPS_NS;
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/* ---------------------------------------------------------------------- */
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PairLJCharmmCoulLongSoftOMP::PairLJCharmmCoulLongSoftOMP(LAMMPS *lmp) :
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PairLJCharmmCoulLongSoft(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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cut_respa = NULL;
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}
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/* ---------------------------------------------------------------------- */
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void PairLJCharmmCoulLongSoftOMP::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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} 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(none) 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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ev_setup_thr(eflag, vflag, nall, eatom, vatom, 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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reduce_thr(this, eflag, vflag, thr);
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} // end of omp parallel region
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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 PairLJCharmmCoulLongSoftOMP::eval(int iifrom, int iito, ThrData * const thr)
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{
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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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const double * _noalias const q = atom->q;
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const int * _noalias const type = atom->type;
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const double * _noalias const special_coul = force->special_coul;
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const double * _noalias const special_lj = force->special_lj;
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const double qqrd2e = force->qqrd2e;
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const double inv_denom_lj = 1.0/denom_lj;
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const int * const ilist = list->ilist;
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const int * const numneigh = list->numneigh;
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const int * const * const firstneigh = list->firstneigh;
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const int nlocal = atom->nlocal;
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// loop over neighbors of my atoms
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for (int ii = iifrom; ii < iito; ++ii) {
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const int i = ilist[ii];
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const int itype = type[i];
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const double qtmp = q[i];
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const double xtmp = x[i].x;
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const double ytmp = x[i].y;
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const double ztmp = x[i].z;
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double fxtmp,fytmp,fztmp;
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fxtmp=fytmp=fztmp=0.0;
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const int * const jlist = firstneigh[i];
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const int jnum = numneigh[i];
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const double * _noalias const lj1i = lj1[itype];
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const double * _noalias const lj2i = lj2[itype];
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const double * _noalias const lj3i = lj3[itype];
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const double * _noalias const lj4i = lj4[itype];
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const double * _noalias const epsii = epsilon[itype];
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for (int jj = 0; jj < jnum; jj++) {
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double forcecoul, forcelj, evdwl, ecoul;
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forcecoul = forcelj = evdwl = ecoul = 0.0;
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const int sbindex = sbmask(jlist[jj]);
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const int j = jlist[jj] & NEIGHMASK;
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const double delx = xtmp - x[j].x;
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const double dely = ytmp - x[j].y;
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const double delz = ztmp - x[j].z;
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const double rsq = delx*delx + dely*dely + delz*delz;
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const int jtype = type[j];
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if (rsq < cutsq[itype][jtype]) {
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const double r2inv = 1.0/rsq;
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if (rsq < cut_coulsq) {
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const double A1 = 0.254829592;
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const double A2 = -0.284496736;
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const double A3 = 1.421413741;
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const double A4 = -1.453152027;
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const double A5 = 1.061405429;
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const double EWALD_F = 1.12837917;
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const double INV_EWALD_P = 1.0/0.3275911;
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const double r = sqrt(rsq);
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const double grij = g_ewald * r;
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const double expm2 = exp(-grij*grij);
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const double t = INV_EWALD_P / (INV_EWALD_P + grij);
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const double erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2;
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const double denc = sqrt(lj4i[jtype] + rsq);
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const double prefactor = qqrd2e * lj1i[jtype] * qtmp*q[j] / (denc*denc*denc);
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forcecoul = prefactor * (erfc + EWALD_F*grij*expm2);
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if (EFLAG) ecoul = prefactor*erfc*denc*denc;
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if (sbindex) {
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const double adjust = (1.0-special_coul[sbindex])*prefactor;
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forcecoul -= adjust;
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if (EFLAG) ecoul -= adjust*denc*denc;
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}
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}
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if (rsq < cut_ljsq) {
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const double r4sig6 = rsq*rsq / lj2i[jtype];
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const double denlj = lj3i[jtype] + rsq*r4sig6;
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forcelj = lj1i[jtype] * epsii[jtype] *
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(48.0*r4sig6/(denlj*denlj*denlj) - 24.0*r4sig6/(denlj*denlj));
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const double philj = lj1i[jtype] * 4.0 * epsii[jtype]
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* (1.0/(denlj*denlj) - 1.0/denlj);
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if (EFLAG) evdwl = philj;
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if (rsq > cut_lj_innersq) {
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const double drsq = cut_ljsq - rsq;
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const double cut2 = (rsq - cut_lj_innersq) * drsq;
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const double switch1 = drsq * (drsq*drsq + 3.0*cut2) * inv_denom_lj;
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const double switch2 = 12.0 * cut2 * inv_denom_lj;
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forcelj = forcelj*switch1 + philj*switch2;
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if (EFLAG) evdwl = philj*switch1;
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}
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if (sbindex) {
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const double factor_lj = special_lj[sbindex];
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forcelj *= factor_lj;
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if (EFLAG) evdwl *= factor_lj;
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}
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}
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const double fpair = forcecoul + forcelj;
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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 (EVFLAG) ev_tally_thr(this,i,j,nlocal,NEWTON_PAIR,
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evdwl,ecoul,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 PairLJCharmmCoulLongSoftOMP::memory_usage()
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{
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double bytes = memory_usage_thr();
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bytes += PairLJCharmmCoulLongSoft::memory_usage();
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return bytes;
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}
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@ -0,0 +1,48 @@
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/* -*- 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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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: Axel Kohlmeyer (Temple U)
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------------------------------------------------------------------------- */
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#ifdef PAIR_CLASS
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PairStyle(lj/charmm/coul/long/soft/omp,PairLJCharmmCoulLongSoftOMP)
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#else
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#ifndef LMP_PAIR_LJ_CHARMM_COUL_LONG_SOFT_OMP_H
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#define LMP_PAIR_LJ_CHARMM_COUL_LONG_SOFT_OMP_H
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#include "pair_lj_charmm_coul_long_soft.h"
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#include "thr_omp.h"
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namespace LAMMPS_NS {
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class PairLJCharmmCoulLongSoftOMP : public PairLJCharmmCoulLongSoft, public ThrOMP {
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public:
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PairLJCharmmCoulLongSoftOMP(class LAMMPS *);
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virtual void compute(int, int);
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virtual double memory_usage();
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private:
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template <int EVFLAG, int EFLAG, int NEWTON_PAIR>
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void eval(int ifrom, int ito, ThrData * const thr);
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};
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}
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#endif
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#endif
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