########################################################################

add nm/cut/omp pair style (untested)

src/pair_nm_cut_omp.cpp

@@ -0,0 +1,171 @@
+/* ----------------------------------------------------------------------
+   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_nm_cut_omp.h"
+#include "atom.h"
+#include "comm.h"
+#include "force.h"
+#include "neighbor.h"
+#include "neigh_list.h"
+
+#include "suffix.h"
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+PairNMCutOMP::PairNMCutOMP(LAMMPS *lmp) :
+  PairNMCut(lmp), ThrOMP(lmp, THR_PAIR)
+{
+  suffix_flag |= Suffix::OMP;
+  respa_enable = 0;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairNMCutOMP::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 PairNMCutOMP::eval(int iifrom, int iito, ThrData * const thr)
+{
+  const dbl3_t * _noalias const x = (dbl3_t *) atom->x[0];
+  dbl3_t * _noalias const f = (dbl3_t *) thr->get_f()[0];
+  const int * _noalias const type = atom->type;
+  const double * _noalias const special_lj = force->special_lj;
+  const int * _noalias const ilist = list->ilist;
+  const int * _noalias const numneigh = list->numneigh;
+  const int * const * const firstneigh = list->firstneigh;
+
+  double xtmp,ytmp,ztmp,delx,dely,delz,fxtmp,fytmp,fztmp;
+  double r,rsq,r2inv,rminv,rninv,forcenm,factor_lj,evdwl,fpair;
+
+  const int nlocal = atom->nlocal;
+  int j,jj,jnum,jtype;
+
+  evdwl = 0.0;
+
+  // loop over neighbors of my atoms
+
+  for (int ii = iifrom; ii < iito; ++ii) {
+    const int i = ilist[ii];
+    const int itype = type[i];
+    const int    * _noalias const jlist = firstneigh[i];
+    const double * _noalias const cutsqi = cutsq[itype];
+    const double * _noalias const offseti = offset[itype];
+    const double * _noalias const mmi = mm[itype];
+    const double * _noalias const nni = nn[itype];
+    const double * _noalias const nmi = nm[itype];
+    const double * _noalias const e0nmi = e0nm[itype];
+    const double * _noalias const r0mi = r0m[itype];
+    const double * _noalias const r0ni = r0n[itype];
+
+    xtmp = x[i].x;
+    ytmp = x[i].y;
+    ztmp = x[i].z;
+    jnum = numneigh[i];
+    fxtmp=fytmp=fztmp=0.0;
+
+    for (jj = 0; jj < jnum; jj++) {
+      j = jlist[jj];
+      factor_lj = special_lj[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 < cutsqi[jtype]) {
+        r2inv = 1.0/rsq;
+        r = sqrt(rsq);
+
+        rminv = pow(r2inv,mmi[jtype]*0.5);
+        rninv = pow(r2inv,nni[jtype]*0.5);
+
+        forcenm = e0nmi[jtype]*nmi[jtype] * 
+          (r0ni[jtype]/pow(r,nni[jtype]) - 
+           r0mi[jtype]/pow(r,mmi[jtype]));
+        fpair = factor_lj*forcenm*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) {
+          evdwl = e0nmi[jtype] * 
+            (mmi[jtype]*r0ni[jtype]*rninv - 
+             nni[jtype]*r0mi[jtype]*rminv) - offseti[jtype];
+        }
+
+        if (EVFLAG) ev_tally_thr(this,i,j,nlocal,NEWTON_PAIR,
+                                 evdwl,0.0,fpair,delx,dely,delz,thr);
+      }
+    }
+    f[i].x += fxtmp;
+    f[i].y += fytmp;
+    f[i].z += fztmp;
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+double PairNMCutOMP::memory_usage()
+{
+  double bytes = memory_usage_thr();
+  bytes += PairNMCut::memory_usage();
+
+  return bytes;
+}

src/pair_nm_cut_omp.h

@@ -0,0 +1,48 @@
+/* -*- 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(nm/cut/omp,PairNMCutOMP)
+
+#else
+
+#ifndef LMP_PAIR_NM_CUT_OMP_H
+#define LMP_PAIR_NM_CUT_OMP_H
+
+#include "pair_nm_cut.h"
+#include "thr_omp.h"
+
+namespace LAMMPS_NS {
+
+class PairNMCutOMP : public PairNMCut, public ThrOMP {
+
+ public:
+  PairNMCutOMP(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