add USER-OMP versions of lj/cut/coul/wolf

doc/src/pair_lj.txt

@@ -33,6 +33,7 @@ pair_style lj/cut/coul/msm command :h3
 pair_style lj/cut/coul/msm/gpu command :h3
 pair_style lj/cut/coul/msm/omp command :h3
 pair_style lj/cut/coul/wolf command :h3
+pair_style lj/cut/coul/wolf/omp command :h3
 pair_style lj/cut/tip4p/cut command :h3
 pair_style lj/cut/tip4p/cut/omp command :h3
 pair_style lj/cut/tip4p/long command :h3

src/USER-OMP/pair_lj_cut_coul_wolf_omp.cpp

+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   This software is distributed under the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Axel Kohlmeyer (Temple U)
+------------------------------------------------------------------------- */
+
+#include <math.h>
+#include "pair_lj_cut_coul_wolf_omp.h"
+#include "atom.h"
+#include "comm.h"
+#include "force.h"
+#include "neighbor.h"
+#include "neigh_list.h"
+
+#include "suffix.h"
+#include "math_const.h"
+using namespace LAMMPS_NS;
+using namespace MathConst;
+
+/* ---------------------------------------------------------------------- */
+
+PairLJCutCoulWolfOMP::PairLJCutCoulWolfOMP(LAMMPS *lmp) :
+  PairLJCutCoulWolf(lmp), ThrOMP(lmp, THR_PAIR)
+{
+  suffix_flag |= Suffix::OMP;
+  respa_enable = 0;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairLJCutCoulWolfOMP::compute(int eflag, int vflag)
+{
+  if (eflag || vflag) {
+    ev_setup(eflag,vflag);
+  } else evflag = vflag_fdotr = 0;
+
+  const int nall = atom->nlocal + atom->nghost;
+  const int nthreads = comm->nthreads;
+  const int inum = list->inum;
+
+#if defined(_OPENMP)
+#pragma omp parallel default(none) shared(eflag,vflag)
+#endif
+  {
+    int ifrom, ito, tid;
+
+    loop_setup_thr(ifrom, ito, tid, inum, nthreads);
+    ThrData *thr = fix->get_thr(tid);
+    thr->timer(Timer::START);
+    ev_setup_thr(eflag, vflag, nall, eatom, vatom, thr);
+
+    if (evflag) {
+      if (eflag) {
+        if (force->newton_pair) eval<1,1,1>(ifrom, ito, thr);
+        else eval<1,1,0>(ifrom, ito, thr);
+      } else {
+        if (force->newton_pair) eval<1,0,1>(ifrom, ito, thr);
+        else eval<1,0,0>(ifrom, ito, thr);
+      }
+    } else {
+      if (force->newton_pair) eval<0,0,1>(ifrom, ito, thr);
+      else eval<0,0,0>(ifrom, ito, thr);
+    }
+
+    thr->timer(Timer::PAIR);
+    reduce_thr(this, eflag, vflag, thr);
+  } // end of omp parallel region
+}
+
+/* ---------------------------------------------------------------------- */
+
+template <int EVFLAG, int EFLAG, int NEWTON_PAIR>
+void PairLJCutCoulWolfOMP::eval(int iifrom, int iito, ThrData * const thr)
+{
+  int i,j,ii,jj,jnum,itype,jtype;
+  double qitmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul,fpair;
+  double r,rsq,r2inv,r6inv,forcecoul,forcelj,factor_coul,factor_lj;
+  double prefactor,erfcc,erfcd,v_sh,dvdrr,e_self,qisq;
+  int *ilist,*jlist,*numneigh,**firstneigh;
+
+  evdwl = ecoul = 0.0;
+
+  const dbl3_t * _noalias const x = (dbl3_t *) atom->x[0];
+  dbl3_t * _noalias const f = (dbl3_t *) thr->get_f()[0];
+  const double * _noalias const q = atom->q;
+  const int * _noalias const type = atom->type;
+  const int nlocal = atom->nlocal;
+  const double * _noalias const special_coul = force->special_coul;
+  const double * _noalias const special_lj = force->special_lj;
+  const double qqrd2e = force->qqrd2e;
+  double fxtmp,fytmp,fztmp;
+
+  // self and shifted Coulombic energy
+
+  e_self = v_sh = 0.0;
+  const double e_shift = erfc(alf*cut_coul)/cut_coul;
+  const double f_shift = -(e_shift+ 2.0*alf/MY_PIS
+                           * exp(-alf*alf*cut_coul*cut_coul)) / cut_coul;
+
+  ilist = list->ilist;
+  numneigh = list->numneigh;
+  firstneigh = list->firstneigh;
+
+  // loop over neighbors of my atoms
+
+  for (ii = iifrom; ii < iito; ++ii) {
+
+    i = ilist[ii];
+    qitmp = q[i];
+    xtmp = x[i].x;
+    ytmp = x[i].y;
+    ztmp = x[i].z;
+    itype = type[i];
+    jlist = firstneigh[i];
+    jnum = numneigh[i];
+    fxtmp=fytmp=fztmp=0.0;
+
+    if (EFLAG) {
+      e_self = -(e_shift/2.0 + alf/MY_PIS) * qitmp*qitmp*qqrd2e;
+      ev_tally_thr(this,i,i,nlocal,0,0.0,e_self,0.0,0.0,0.0,0.0,thr);
+    }
+
+    for (jj = 0; jj < jnum; jj++) {
+      j = jlist[jj];
+      factor_lj = special_lj[sbmask(j)];
+      factor_coul = special_coul[sbmask(j)];
+      j &= NEIGHMASK;
+
+      delx = xtmp - x[j].x;
+      dely = ytmp - x[j].y;
+      delz = ztmp - x[j].z;
+      rsq = delx*delx + dely*dely + delz*delz;
+      jtype = type[j];
+
+      if (rsq < cutsq[itype][jtype]) {
+        r2inv = 1.0/rsq;
+
+        if (rsq < cut_coulsq) {
+          r = sqrt(rsq);
+          prefactor = qqrd2e*qitmp*q[j]/r;
+          erfcc = erfc(alf*r);
+          erfcd = exp(-alf*alf*r*r);
+          v_sh = (erfcc - e_shift*r) * prefactor;
+          dvdrr = (erfcc/rsq + 2.0*alf/MY_PIS * erfcd/r) + f_shift;
+          forcecoul = dvdrr*rsq*prefactor;
+          if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*prefactor;
+        } else forcecoul = 0.0;
+
+        if (rsq < cut_ljsq[itype][jtype]) {
+          r6inv = r2inv*r2inv*r2inv;
+          forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]);
+        } else forcelj = 0.0;
+
+        fpair = (forcecoul + factor_lj*forcelj) * r2inv;
+
+        fxtmp += delx*fpair;
+        fytmp += dely*fpair;
+        fztmp += delz*fpair;
+        if (NEWTON_PAIR || j < nlocal) {
+          f[j].x -= delx*fpair;
+          f[j].y -= dely*fpair;
+          f[j].z -= delz*fpair;
+        }
+
+        if (EFLAG) {
+          if (rsq < cut_ljsq[itype][jtype]) {
+            evdwl = r6inv*(lj3[itype][jtype]*r6inv-lj4[itype][jtype]) -
+                    offset[itype][jtype];
+            evdwl *= factor_lj;
+          } else evdwl = 0.0;
+
+          if (rsq < cut_coulsq) {
+            ecoul = v_sh;
+          if (factor_coul < 1.0) ecoul -= (1.0-factor_coul)*prefactor;
+          } else ecoul = 0.0;
+        }
+
+        if (EVFLAG) ev_tally_thr(this, i,j,nlocal,NEWTON_PAIR,
+                                 evdwl,ecoul,fpair,delx,dely,delz,thr);
+      }
+    }
+    f[i].x += fxtmp;
+    f[i].y += fytmp;
+    f[i].z += fztmp;
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+double PairLJCutCoulWolfOMP::memory_usage()
+{
+  double bytes = memory_usage_thr();
+  bytes += PairLJCutCoulWolf::memory_usage();
+
+  return bytes;
+}

src/USER-OMP/pair_lj_cut_coul_wolf_omp.h

+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Axel Kohlmeyer (Temple U)
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+
+PairStyle(lj/cut/coul/wolf/omp,PairLJCutCoulWolfOMP)
+
+#else
+
+#ifndef LMP_PAIR_LJ_CUT_COUL_WOLF_OMP_H
+#define LMP_PAIR_LJ_CUT_COUL_WOLF_OMP_H
+
+#include "pair_lj_cut_coul_wolf.h"
+#include "thr_omp.h"
+
+namespace LAMMPS_NS {
+
+class PairLJCutCoulWolfOMP : public PairLJCutCoulWolf, public ThrOMP {
+
+ public:
+  PairLJCutCoulWolfOMP(class LAMMPS *);
+
+  virtual void compute(int, int);
+  virtual double memory_usage();
+
+ private:
+  template <int EVFLAG, int EFLAG, int NEWTON_PAIR>
+  void eval(int ifrom, int ito, ThrData * const thr);
+};
+
+}
+
+#endif
+#endif