git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7523 f3b2605a-c512-4ea7-a41b-209d697bcdaa

src/USER-OMP/pair_lj_smooth_linear_omp.cpp

@@ -0,0 +1,161 @@
+/* ----------------------------------------------------------------------
+   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_smooth_linear_omp.h"
+#include "atom.h"
+#include "comm.h"
+#include "force.h"
+#include "neighbor.h"
+#include "neigh_list.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+PairLJSmoothLinearOMP::PairLJSmoothLinearOMP(LAMMPS *lmp) :
+  PairLJSmoothLinear(lmp), ThrOMP(lmp, THR_PAIR)
+{
+  respa_enable = 0;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairLJSmoothLinearOMP::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);
+    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);
+    }
+
+    reduce_thr(this, eflag, vflag, thr);
+  } // end of omp parallel region
+}
+
+template <int EVFLAG, int EFLAG, int NEWTON_PAIR>
+void PairLJSmoothLinearOMP::eval(int iifrom, int iito, ThrData * const thr)
+{
+  int i,j,ii,jj,jnum,itype,jtype;
+  double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair;
+  double rsq,r2inv,r6inv,forcelj,factor_lj;
+  double r,rinv;
+  int *ilist,*jlist,*numneigh,**firstneigh;
+
+  evdwl = 0.0;
+
+  const double * const * const x = atom->x;
+  double * const * const f = thr->get_f();
+  const int * const type = atom->type;
+  const int nlocal = atom->nlocal;
+  const double * const special_lj = force->special_lj;
+  double fxtmp,fytmp,fztmp;
+
+  ilist = list->ilist;
+  numneigh = list->numneigh;
+  firstneigh = list->firstneigh;
+
+  // loop over neighbors of my atoms
+
+  for (ii = iifrom; ii < iito; ++ii) {
+
+    i = ilist[ii];
+    xtmp = x[i][0];
+    ytmp = x[i][1];
+    ztmp = x[i][2];
+    itype = type[i];
+    jlist = firstneigh[i];
+    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][0];
+      dely = ytmp - x[j][1];
+      delz = ztmp - x[j][2];
+      rsq = delx*delx + dely*dely + delz*delz;
+      jtype = type[j];
+
+      if (rsq < cutsq[itype][jtype]) {
+	r2inv = 1.0/rsq;
+	r6inv = r2inv*r2inv*r2inv;
+        rinv  = sqrt(r2inv);
+	forcelj = r6inv*(lj1[itype][jtype]*r6inv-lj2[itype][jtype]);
+	forcelj = rinv*forcelj - dljcut[itype][jtype];
+ 
+	fpair = factor_lj*forcelj*rinv;
+        
+	fxtmp += delx*fpair;
+	fytmp += dely*fpair;
+	fztmp += delz*fpair;
+	if (NEWTON_PAIR || j < nlocal) {
+	  f[j][0] -= delx*fpair;
+	  f[j][1] -= dely*fpair;
+	  f[j][2] -= delz*fpair;
+	}
+
+	if (EFLAG) {
+          r = sqrt(rsq);
+	  evdwl = r6inv*(lj3[itype][jtype]*r6inv-lj4[itype][jtype]);
+          evdwl = evdwl - ljcut[itype][jtype]
+	  		+ (r-cut[itype][jtype])*dljcut[itype][jtype]; 
+	}
+
+	if (EVFLAG) ev_tally_thr(this,i,j,nlocal,NEWTON_PAIR,
+				 evdwl,0.0,fpair,delx,dely,delz,thr);
+      }
+    }
+    f[i][0] += fxtmp;
+    f[i][1] += fytmp;
+    f[i][2] += fztmp;
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+double PairLJSmoothLinearOMP::memory_usage()
+{
+  double bytes = memory_usage_thr();
+  bytes += PairLJSmoothLinear::memory_usage();
+
+  return bytes;
+}

src/USER-OMP/pair_lj_smooth_linear_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(lj/smooth/linear/omp,PairLJSmoothLinearOMP)
+
+#else
+
+#ifndef LMP_PAIR_LJ_SMOOTH_LINEAR_OMP_H
+#define LMP_PAIR_LJ_SMOOTH_LINEAR_OMP_H
+
+#include "pair_lj_smooth_linear.h"
+#include "thr_omp.h"
+
+namespace LAMMPS_NS {
+
+class PairLJSmoothLinearOMP : public PairLJSmoothLinear, public ThrOMP {
+
+ public:
+  PairLJSmoothLinearOMP(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