268 lines
8.6 KiB
C++
268 lines
8.6 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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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: Paul Crozier (SNL)
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------------------------------------------------------------------------- */
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#include <cmath>
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#include <cstdio>
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#include <cstdlib>
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#include <cstring>
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#include "pair_lj_cut_thole_long_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 "neigh_request.h"
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#include "math_const.h"
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#include "error.h"
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#include "suffix.h"
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#include "domain.h"
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using namespace LAMMPS_NS;
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using namespace MathConst;
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#define EWALD_F 1.12837917
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#define EWALD_P 9.95473818e-1
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#define B0 -0.1335096380159268
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#define B1 -2.57839507e-1
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#define B2 -1.37203639e-1
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#define B3 -8.88822059e-3
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#define B4 -5.80844129e-3
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#define B5 1.14652755e-1
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/* ---------------------------------------------------------------------- */
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PairLJCutTholeLongOMP::PairLJCutTholeLongOMP(LAMMPS *lmp) :
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PairLJCutTholeLong(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 PairLJCutTholeLongOMP::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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thr->timer(Timer::START);
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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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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 PairLJCutTholeLongOMP::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 * const q = atom->q;
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const int * _noalias const type = atom->type;
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const double * _noalias const special_lj = force->special_lj;
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const double * _noalias const special_coul = force->special_coul;
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const int * _noalias const ilist = list->ilist;
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const int * _noalias const numneigh = list->numneigh;
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const int * const * const firstneigh = list->firstneigh;
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const int * _noalias const drudetype = fix_drude->drudetype;
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const tagint * _noalias const drudeid = fix_drude->drudeid;
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double xtmp,ytmp,ztmp,delx,dely,delz,fxtmp,fytmp,fztmp;
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const int nlocal = atom->nlocal;
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int j,jj,jnum,jtype,itable;
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double ecoul,fpair,evdwl;
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double r,rsq,r2inv,forcecoul,factor_coul,forcelj,factor_lj,r6inv;
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double fraction,table;
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double grij,expm2,prefactor,t,erfc,u;
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double factor_f,factor_e;
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int di,dj;
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double qj,dqi,dqj,dcoul,asr,exp_asr;
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int di_closest;
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const double qqrd2e = force->qqrd2e;
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evdwl = ecoul = 0.0;
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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 double qi = q[i];
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const int itype = type[i];
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const int * _noalias const jlist = firstneigh[i];
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const double * _noalias const cutsqi = cutsq[itype];
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const double * _noalias const cut_ljsqi = cut_ljsq[itype];
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const double * _noalias const offseti = offset[itype];
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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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xtmp = x[i].x;
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ytmp = x[i].y;
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ztmp = x[i].z;
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jnum = numneigh[i];
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fxtmp=fytmp=fztmp=0.;
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if (drudetype[type[i]] != NOPOL_TYPE){
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di = atom->map(drudeid[i]);
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if (di < 0) error->all(FLERR, "Drude partner not found");
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di_closest = domain->closest_image(i, di);
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if (drudetype[type[i]] == CORE_TYPE)
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dqi = -q[di];
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else
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dqi = qi;
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}
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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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factor_coul = special_coul[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 < cutsqi[jtype]) {
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r2inv = 1.0/rsq;
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if (rsq < cut_coulsq) {
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qj = q[j];
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r = sqrt(rsq);
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if (!ncoultablebits || rsq <= tabinnersq) {
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grij = g_ewald * r;
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expm2 = exp(-grij*grij);
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t = 1.0 / (1.0 + EWALD_P*grij);
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u = 1. - t;
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erfc = t * (1.+u*(B0+u*(B1+u*(B2+u*(B3+u*(B4+u*B5)))))) * expm2;
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prefactor = qqrd2e * qi*qj/r;
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forcecoul = prefactor * (erfc + EWALD_F*grij*expm2);
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if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*prefactor;
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} else {
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union_int_float_t rsq_lookup;
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rsq_lookup.f = rsq;
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itable = rsq_lookup.i & ncoulmask;
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itable >>= ncoulshiftbits;
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fraction = (rsq_lookup.f - rtable[itable]) * drtable[itable];
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table = ftable[itable] + fraction*dftable[itable];
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forcecoul = qi*qj * table;
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if (factor_coul < 1.0) {
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table = ctable[itable] + fraction*dctable[itable];
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prefactor = qi*qj * table;
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forcecoul -= (1.0-factor_coul)*prefactor;
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}
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}
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if (drudetype[type[i]] != NOPOL_TYPE &&
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drudetype[type[j]] != NOPOL_TYPE){
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if (j != di_closest){
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if (drudetype[type[j]] == CORE_TYPE){
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dj = atom->map(drudeid[j]);
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dqj = -q[dj];
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} else dqj = qj;
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asr = ascreen[type[i]][type[j]] * r;
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exp_asr = exp(-asr);
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dcoul = qqrd2e * dqi * dqj / r;
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factor_f = 0.5*(2. + (exp_asr * (-2. - asr * (2. + asr))))
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- factor_coul;
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if (EFLAG) factor_e = 0.5*(2. - (exp_asr * (2. + asr)))
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- factor_coul;
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forcecoul += factor_f * dcoul;
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}
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}
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} else forcecoul = 0.0;
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if (rsq < cut_ljsqi[jtype]) {
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r6inv = r2inv*r2inv*r2inv;
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forcelj = r6inv * (lj1i[jtype]*r6inv - lj2i[jtype]);
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} else forcelj = 0.0;
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fpair = (forcecoul + factor_lj*forcelj) * r2inv;
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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 (rsq < cut_coulsq) {
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if (!ncoultablebits || rsq <= tabinnersq)
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ecoul = prefactor*erfc;
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else {
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table = etable[itable] + fraction*detable[itable];
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ecoul = qi*qj * table;
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}
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if (factor_coul < 1.0) ecoul -= (1.0-factor_coul)*prefactor;
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if (drudetype[type[i]] != NOPOL_TYPE &&
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drudetype[type[j]] != NOPOL_TYPE && j != di_closest){
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ecoul += factor_e * dcoul;
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}
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} else ecoul = 0.0;
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if (rsq < cut_ljsqi[jtype]) {
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evdwl = r6inv*(lj3i[jtype]*r6inv-lj4i[jtype]) -
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offseti[jtype];
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evdwl *= factor_lj;
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} else evdwl = 0.0;
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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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