211 lines
6.6 KiB
C++
211 lines
6.6 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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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_charmm_implicit_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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PairLJCharmmCoulCharmmImplicitOMP::PairLJCharmmCoulCharmmImplicitOMP(LAMMPS *lmp) :
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PairLJCharmmCoulCharmmImplicit(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 PairLJCharmmCoulCharmmImplicitOMP::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 PairLJCharmmCoulCharmmImplicitOMP::eval(int iifrom, int iito, ThrData * const thr)
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{
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int i,j,ii,jj,jnum,itype,jtype;
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double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul,fpair;
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double rsq,r2inv,r6inv,forcecoul,forcelj,factor_coul,factor_lj;
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double philj,switch1,switch2;
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int *ilist,*jlist,*numneigh,**firstneigh;
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evdwl = ecoul = 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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const double * _noalias const q = atom->q;
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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 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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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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const double invdenom_coul = (denom_coul != 0.0) ? 1.0/denom_coul : 0.0;
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const double invdenom_lj = (denom_lj != 0.0) ? 1.0/denom_lj : 0.0;
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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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qtmp = q[i];
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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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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 < cut_bothsq) {
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r2inv = 1.0/rsq;
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if (rsq < cut_coulsq) {
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forcecoul = 2.0 * qqrd2e * qtmp*q[j]*r2inv;
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if (rsq > cut_coul_innersq) {
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switch1 = (cut_coulsq-rsq) * (cut_coulsq-rsq) *
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(cut_coulsq + 2.0*rsq - 3.0*cut_coul_innersq) * invdenom_coul;
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switch2 = 12.0*rsq * (cut_coulsq-rsq) *
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(rsq-cut_coul_innersq) * invdenom_coul;
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forcecoul *= switch1 + switch2;
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}
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forcecoul *= factor_coul;
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} else forcecoul = 0.0;
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if (rsq < cut_ljsq) {
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r6inv = r2inv*r2inv*r2inv;
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jtype = type[j];
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forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]);
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if (rsq > cut_lj_innersq) {
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switch1 = (cut_ljsq-rsq) * (cut_ljsq-rsq) *
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(cut_ljsq + 2.0*rsq - 3.0*cut_lj_innersq) * invdenom_lj;
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switch2 = 12.0*rsq * (cut_ljsq-rsq) *
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(rsq-cut_lj_innersq) * invdenom_lj;
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philj = r6inv * (lj3[itype][jtype]*r6inv - lj4[itype][jtype]);
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forcelj = forcelj*switch1 + philj*switch2;
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}
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forcelj *= factor_lj;
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} else forcelj = 0.0;
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fpair = (forcecoul + 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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ecoul = qqrd2e * qtmp*q[j]*r2inv;
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if (rsq > cut_coul_innersq) {
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switch1 = (cut_coulsq-rsq) * (cut_coulsq-rsq) *
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(cut_coulsq + 2.0*rsq - 3.0*cut_coul_innersq) *
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invdenom_coul;
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ecoul *= switch1;
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}
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ecoul *= factor_coul;
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} else ecoul = 0.0;
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if (rsq < cut_ljsq) {
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evdwl = r6inv*(lj3[itype][jtype]*r6inv-lj4[itype][jtype]);
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if (rsq > cut_lj_innersq) {
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switch1 = (cut_ljsq-rsq) * (cut_ljsq-rsq) *
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(cut_ljsq + 2.0*rsq - 3.0*cut_lj_innersq) * invdenom_lj;
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evdwl *= switch1;
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}
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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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/* ---------------------------------------------------------------------- */
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double PairLJCharmmCoulCharmmImplicitOMP::memory_usage()
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{
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double bytes = memory_usage_thr();
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bytes += PairLJCharmmCoulCharmmImplicit::memory_usage();
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return bytes;
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}
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