forked from lijiext/lammps
add USER-OMP versions of lj/cut/coul/wolf
This commit is contained in:
Axel Kohlmeyer
parent
44285f818f
commit
7ec4a5818d
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@ -33,6 +33,7 @@ pair_style lj/cut/coul/msm command :h3
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pair_style lj/cut/coul/msm/gpu command :h3
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pair_style lj/cut/coul/msm/omp command :h3
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pair_style lj/cut/coul/wolf command :h3
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pair_style lj/cut/coul/wolf/omp command :h3
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pair_style lj/cut/tip4p/cut command :h3
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pair_style lj/cut/tip4p/cut/omp command :h3
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pair_style lj/cut/tip4p/long command :h3
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@ -0,0 +1,204 @@
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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_cut_coul_wolf_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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#include "math_const.h"
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using namespace LAMMPS_NS;
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using namespace MathConst;
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/* ---------------------------------------------------------------------- */
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PairLJCutCoulWolfOMP::PairLJCutCoulWolfOMP(LAMMPS *lmp) :
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PairLJCutCoulWolf(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 PairLJCutCoulWolfOMP::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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/* ---------------------------------------------------------------------- */
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template <int EVFLAG, int EFLAG, int NEWTON_PAIR>
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void PairLJCutCoulWolfOMP::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 qitmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul,fpair;
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double r,rsq,r2inv,r6inv,forcecoul,forcelj,factor_coul,factor_lj;
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double prefactor,erfcc,erfcd,v_sh,dvdrr,e_self,qisq;
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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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// self and shifted Coulombic energy
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e_self = v_sh = 0.0;
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const double e_shift = erfc(alf*cut_coul)/cut_coul;
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const double f_shift = -(e_shift+ 2.0*alf/MY_PIS
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* exp(-alf*alf*cut_coul*cut_coul)) / cut_coul;
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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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qitmp = 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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if (EFLAG) {
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e_self = -(e_shift/2.0 + alf/MY_PIS) * qitmp*qitmp*qqrd2e;
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ev_tally_thr(this,i,i,nlocal,0,0.0,e_self,0.0,0.0,0.0,0.0,thr);
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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 < cutsq[itype][jtype]) {
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r2inv = 1.0/rsq;
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if (rsq < cut_coulsq) {
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r = sqrt(rsq);
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prefactor = qqrd2e*qitmp*q[j]/r;
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erfcc = erfc(alf*r);
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erfcd = exp(-alf*alf*r*r);
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v_sh = (erfcc - e_shift*r) * prefactor;
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dvdrr = (erfcc/rsq + 2.0*alf/MY_PIS * erfcd/r) + f_shift;
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forcecoul = dvdrr*rsq*prefactor;
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if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*prefactor;
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} else forcecoul = 0.0;
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if (rsq < cut_ljsq[itype][jtype]) {
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r6inv = r2inv*r2inv*r2inv;
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forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][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_ljsq[itype][jtype]) {
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evdwl = r6inv*(lj3[itype][jtype]*r6inv-lj4[itype][jtype]) -
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offset[itype][jtype];
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evdwl *= factor_lj;
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} else evdwl = 0.0;
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if (rsq < cut_coulsq) {
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ecoul = v_sh;
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if (factor_coul < 1.0) ecoul -= (1.0-factor_coul)*prefactor;
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} else ecoul = 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 PairLJCutCoulWolfOMP::memory_usage()
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{
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double bytes = memory_usage_thr();
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bytes += PairLJCutCoulWolf::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/cut/coul/wolf/omp,PairLJCutCoulWolfOMP)
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#else
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#ifndef LMP_PAIR_LJ_CUT_COUL_WOLF_OMP_H
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#define LMP_PAIR_LJ_CUT_COUL_WOLF_OMP_H
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#include "pair_lj_cut_coul_wolf.h"
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#include "thr_omp.h"
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namespace LAMMPS_NS {
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class PairLJCutCoulWolfOMP : public PairLJCutCoulWolf, public ThrOMP {
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public:
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PairLJCutCoulWolfOMP(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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