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sjplimp 2014-05-09 15:33:03 +00:00
parent 425fad8f71
commit a93cebcc2d
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160
src/USER-OMP/pair_coul_cut_soft_omp.cpp Normal file
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/* ----------------------------------------------------------------------
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_coul_cut_soft_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;
/* ---------------------------------------------------------------------- */
PairCoulCutSoftOMP::PairCoulCutSoftOMP(LAMMPS *lmp) :
PairCoulCutSoft(lmp), ThrOMP(lmp, THR_PAIR)
{
suffix_flag |= Suffix::OMP;
respa_enable = 0;
}
/* ---------------------------------------------------------------------- */
void PairCoulCutSoftOMP::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 PairCoulCutSoftOMP::eval(int iifrom, int iito, ThrData * const thr)
{
int i,j,ii,jj,jnum,itype,jtype;
double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,ecoul,fpair;
double rsq,forcecoul,factor_coul,denc;
int *ilist,*jlist,*numneigh,**firstneigh;
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 qqrd2e = force->qqrd2e;
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];
qtmp = 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;
for (jj = 0; jj < jnum; jj++) {
j = jlist[jj];
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]) {
denc = sqrt(lam2[itype][jtype] + rsq);
forcecoul = qqrd2e * lam1[itype][jtype] * qtmp*q[j] / (denc*denc*denc);
fpair = factor_coul*forcecoul;
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)
ecoul = factor_coul * qqrd2e * lam1[itype][jtype] * qtmp*q[j] / denc;
if (EVFLAG) ev_tally_thr(this, i,j,nlocal,NEWTON_PAIR,
0.0,ecoul,fpair,delx,dely,delz,thr);
}
}
f[i].x += fxtmp;
f[i].y += fytmp;
f[i].z += fztmp;
}
}
/* ---------------------------------------------------------------------- */
double PairCoulCutSoftOMP::memory_usage()
{
double bytes = memory_usage_thr();
bytes += PairCoulCutSoft::memory_usage();
return bytes;
}

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/* -*- 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(coul/cut/soft/omp,PairCoulCutSoftOMP)
#else
#ifndef LMP_PAIR_COUL_CUT_SOFT_OMP_H
#define LMP_PAIR_COUL_CUT_SORT_OMP_H
#include "pair_coul_cut_soft.h"
#include "thr_omp.h"
namespace LAMMPS_NS {
class PairCoulCutSoftOMP : public PairCoulCutSoft, public ThrOMP {
public:
PairCoulCutSoftOMP(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

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/* ----------------------------------------------------------------------
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_coul_long_soft_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;
#define EWALD_F 1.12837917
#define EWALD_P 0.3275911
#define A1 0.254829592
#define A2 -0.284496736
#define A3 1.421413741
#define A4 -1.453152027
#define A5 1.061405429
/* ---------------------------------------------------------------------- */
PairCoulLongSoftOMP::PairCoulLongSoftOMP(LAMMPS *lmp) :
PairCoulLongSoft(lmp), ThrOMP(lmp, THR_PAIR)
{
suffix_flag |= Suffix::OMP;
respa_enable = 0;
}
/* ---------------------------------------------------------------------- */
void PairCoulLongSoftOMP::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 PairCoulLongSoftOMP::eval(int iifrom, int iito, ThrData * const thr)
{
int i,j,ii,jj,jnum,itype,jtype;
double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,ecoul,fpair;
double r,rsq,forcecoul,factor_coul;
double grij,expm2,prefactor,t,erfc;
double denc;
int *ilist,*jlist,*numneigh,**firstneigh;
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 qqrd2e = force->qqrd2e;
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];
qtmp = 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;
for (jj = 0; jj < jnum; jj++) {
j = jlist[jj];
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 < cut_coulsq) {
r = sqrt(rsq);
grij = g_ewald * r;
expm2 = exp(-grij*grij);
t = 1.0 / (1.0 + EWALD_P*grij);
erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2;
denc = sqrt(lam2[itype][jtype] + rsq);
prefactor = qqrd2e * lam1[itype][jtype] * qtmp*q[j] / (denc*denc*denc);
forcecoul = prefactor * (erfc + EWALD_F*grij*expm2);
if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*prefactor;
fpair = forcecoul;
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) {
prefactor = qqrd2e * lam1[itype][jtype] * qtmp*q[j] / denc;
ecoul = prefactor*erfc;
if (factor_coul < 1.0) ecoul -= (1.0-factor_coul)*prefactor;
}
if (EVFLAG) ev_tally_thr(this, i,j,nlocal,NEWTON_PAIR,
0.0,ecoul,fpair,delx,dely,delz,thr);
}
}
f[i].x += fxtmp;
f[i].y += fytmp;
f[i].z += fztmp;
}
}
/* ---------------------------------------------------------------------- */
double PairCoulLongSoftOMP::memory_usage()
{
double bytes = memory_usage_thr();
bytes += PairCoulLongSoft::memory_usage();
return bytes;
}

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/* -*- 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(coul/long/soft/omp,PairCoulLongSoftOMP)
#else
#ifndef LMP_PAIR_COUL_LONG_SOFT_OMP_H
#define LMP_PAIR_COUL_LONG_SOFT_OMP_H
#include "pair_coul_long_soft.h"
#include "thr_omp.h"
namespace LAMMPS_NS {
class PairCoulLongSoftOMP : public PairCoulLongSoft, public ThrOMP {
public:
PairCoulLongSoftOMP(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

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/* ----------------------------------------------------------------------
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_cut_soft_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;
/* ---------------------------------------------------------------------- */
PairLJCutCoulCutSoftOMP::PairLJCutCoulCutSoftOMP(LAMMPS *lmp) :
PairLJCutCoulCutSoft(lmp), ThrOMP(lmp, THR_PAIR)
{
suffix_flag |= Suffix::OMP;
respa_enable = 0;
}
/* ---------------------------------------------------------------------- */
void PairLJCutCoulCutSoftOMP::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 PairLJCutCoulCutSoftOMP::eval(int iifrom, int iito, ThrData * const thr)
{
int i,j,ii,jj,jnum,itype,jtype;
double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul,fpair;
double rsq,forcecoul,forcelj,factor_coul,factor_lj;
double denc, denlj, r4sig6;
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;
ilist = list->ilist;
numneigh = list->numneigh;
firstneigh = list->firstneigh;
// loop over neighbors of my atoms
for (ii = iifrom; ii < iito; ++ii) {
i = ilist[ii];
qtmp = 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;
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]) {
if (rsq < cut_coulsq[itype][jtype]) {
denc = sqrt(lj4[itype][jtype] + rsq);
forcecoul = qqrd2e * lj1[itype][jtype] * qtmp*q[j] / (denc*denc*denc);
} else forcecoul = 0.0;
if (rsq < cut_ljsq[itype][jtype]) {
r4sig6 = rsq*rsq / lj2[itype][jtype];
denlj = lj3[itype][jtype] + rsq*r4sig6;
forcelj = lj1[itype][jtype] * epsilon[itype][jtype] *
(48.0*r4sig6/(denlj*denlj*denlj) - 24.0*r4sig6/(denlj*denlj));
} else forcelj = 0.0;
fpair = factor_coul*forcecoul + factor_lj*forcelj;
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_coulsq[itype][jtype])
ecoul = factor_coul * qqrd2e * lj1[itype][jtype] * qtmp*q[j] / denc;
else ecoul = 0.0;
if (rsq < cut_ljsq[itype][jtype]) {
evdwl = lj1[itype][jtype] * 4.0 * epsilon[itype][jtype] *
(1.0/(denlj*denlj) - 1.0/denlj) - offset[itype][jtype];
evdwl *= factor_lj;
} else evdwl = 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 PairLJCutCoulCutSoftOMP::memory_usage()
{
double bytes = memory_usage_thr();
bytes += PairLJCutCoulCutSoft::memory_usage();
return bytes;
}

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/* -*- 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/cut/soft/omp,PairLJCutCoulCutSoftOMP)
#else
#ifndef LMP_PAIR_LJ_CUT_COUL_CUT_SOFT_OMP_H
#define LMP_PAIR_LJ_CUT_COUL_CUT_SOFT_OMP_H
#include "pair_lj_cut_coul_cut_soft.h"
#include "thr_omp.h"
namespace LAMMPS_NS {
class PairLJCutCoulCutSoftOMP : public PairLJCutCoulCutSoft, public ThrOMP {
public:
PairLJCutCoulCutSoftOMP(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

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/* ----------------------------------------------------------------------
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_long_soft_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;
#define EWALD_F 1.12837917
#define EWALD_P 0.3275911
#define A1 0.254829592
#define A2 -0.284496736
#define A3 1.421413741
#define A4 -1.453152027
#define A5 1.061405429
/* ---------------------------------------------------------------------- */
PairLJCutCoulLongSoftOMP::PairLJCutCoulLongSoftOMP(LAMMPS *lmp) :
PairLJCutCoulLongSoft(lmp), ThrOMP(lmp, THR_PAIR)
{
suffix_flag |= Suffix::OMP;
respa_enable = 0;
cut_respa = NULL;
}
/* ---------------------------------------------------------------------- */
void PairLJCutCoulLongSoftOMP::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 PairLJCutCoulLongSoftOMP::eval(int iifrom, int iito, ThrData * const thr)
{
int i,j,ii,jj,jnum,itype,jtype;
double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul,fpair;
double r,rsq,forcecoul,forcelj,factor_coul,factor_lj;
double grij,expm2,prefactor,t,erfc;
double denc, denlj, r4sig6;
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;
ilist = list->ilist;
numneigh = list->numneigh;
firstneigh = list->firstneigh;
// loop over neighbors of my atoms
for (ii = iifrom; ii < iito; ++ii) {
i = ilist[ii];
qtmp = 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;
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]) {
if (rsq < cut_coulsq) {
r = sqrt(rsq);
grij = g_ewald * r;
expm2 = exp(-grij*grij);
t = 1.0 / (1.0 + EWALD_P*grij);
erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2;
denc = sqrt(lj4[itype][jtype] + rsq);
prefactor = qqrd2e * lj1[itype][jtype] * qtmp*q[j] / (denc*denc*denc);
forcecoul = prefactor * (erfc + EWALD_F*grij*expm2);
if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*prefactor;
} else forcecoul = 0.0;
if (rsq < cut_ljsq[itype][jtype]) {
r4sig6 = rsq*rsq / lj2[itype][jtype];
denlj = lj3[itype][jtype] + rsq*r4sig6;
forcelj = lj1[itype][jtype] * epsilon[itype][jtype] *
(48.0*r4sig6/(denlj*denlj*denlj) - 24.0*r4sig6/(denlj*denlj));
} else forcelj = 0.0;
fpair = forcecoul + factor_lj*forcelj;
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_coulsq) {
prefactor = qqrd2e * lj1[itype][jtype] * qtmp*q[j] / denc;
ecoul = prefactor*erfc;
if (factor_coul < 1.0) ecoul -= (1.0-factor_coul)*prefactor;
} else ecoul = 0.0;
if (rsq < cut_ljsq[itype][jtype]) {
evdwl = lj1[itype][jtype] * 4.0 * epsilon[itype][jtype] *
(1.0/(denlj*denlj) - 1.0/denlj) - offset[itype][jtype];
evdwl *= factor_lj;
} else evdwl = 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 PairLJCutCoulLongSoftOMP::memory_usage()
{
double bytes = memory_usage_thr();
bytes += PairLJCutCoulLongSoft::memory_usage();
return bytes;
}

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/* -*- 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/long/soft/omp,PairLJCutCoulLongSoftOMP)
#else
#ifndef LMP_PAIR_LJ_CUT_COUL_LONG_SOFT_OMP_H
#define LMP_PAIR_LJ_CUT_COUL_LONG_SOFT_OMP_H
#include "pair_lj_cut_coul_long_soft.h"
#include "thr_omp.h"
namespace LAMMPS_NS {
class PairLJCutCoulLongSoftOMP : public PairLJCutCoulLongSoft, public ThrOMP {
public:
PairLJCutCoulLongSoftOMP(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

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/* ----------------------------------------------------------------------
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_soft_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;
/* ---------------------------------------------------------------------- */
PairLJCutSoftOMP::PairLJCutSoftOMP(LAMMPS *lmp) :
PairLJCutSoft(lmp), ThrOMP(lmp, THR_PAIR)
{
suffix_flag |= Suffix::OMP;
respa_enable = 0;
cut_respa = NULL;
}
/* ---------------------------------------------------------------------- */
void PairLJCutSoftOMP::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 PairLJCutSoftOMP::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 rsq,denlj,r4sig6,forcelj,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 epsi = epsilon[itype];
const double * _noalias const lj1i = lj1[itype];
const double * _noalias const lj2i = lj2[itype];
const double * _noalias const lj3i = lj3[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]) {
r4sig6 = rsq*rsq / lj2i[jtype];
denlj = lj3i[jtype] + rsq*r4sig6;
forcelj = lj1i[jtype] * epsi[jtype] *
(48.0*r4sig6/(denlj*denlj*denlj) - 24.0*r4sig6/(denlj*denlj));
fpair = factor_lj*forcelj;
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 = lj1i[jtype] * 4.0 * epsi[jtype] *
(1.0/(denlj*denlj) - 1.0/denlj) - offseti[jtype];
evdwl *= factor_lj;
}
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 PairLJCutSoftOMP::memory_usage()
{
double bytes = memory_usage_thr();
bytes += PairLJCutSoft::memory_usage();
return bytes;
}

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/* -*- 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/soft/omp,PairLJCutSoftOMP)
#else
#ifndef LMP_PAIR_LJ_CUT_SOFT_OMP_H
#define LMP_PAIR_LJ_CUT_SOFT_OMP_H
#include "pair_lj_cut_soft.h"
#include "thr_omp.h"
namespace LAMMPS_NS {
class PairLJCutSoftOMP : public PairLJCutSoft, public ThrOMP {
public:
PairLJCutSoftOMP(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

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/* ----------------------------------------------------------------------
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_tip4p_long_soft_omp.h"
#include "atom.h"
#include "domain.h"
#include "comm.h"
#include "force.h"
#include "neighbor.h"
#include "error.h"
#include "memory.h"
#include "neigh_list.h"
#include "suffix.h"
using namespace LAMMPS_NS;
#define EWALD_F 1.12837917
#define EWALD_P 0.3275911
#define A1 0.254829592
#define A2 -0.284496736
#define A3 1.421413741
#define A4 -1.453152027
#define A5 1.061405429
/* ---------------------------------------------------------------------- */
PairLJCutTIP4PLongSoftOMP::PairLJCutTIP4PLongSoftOMP(LAMMPS *lmp) :
PairLJCutTIP4PLongSoft(lmp), ThrOMP(lmp, THR_PAIR)
{
suffix_flag |= Suffix::OMP;
respa_enable = 0;
newsite_thr = NULL;
hneigh_thr = NULL;
// TIP4P cannot compute virial as F dot r
// due to finding bonded H atoms which are not near O atom
no_virial_fdotr_compute = 1;
}
/* ---------------------------------------------------------------------- */
PairLJCutTIP4PLongSoftOMP::~PairLJCutTIP4PLongSoftOMP()
{
memory->destroy(hneigh_thr);
memory->destroy(newsite_thr);
}
/* ---------------------------------------------------------------------- */
void PairLJCutTIP4PLongSoftOMP::compute(int eflag, int vflag)
{
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = vflag_fdotr = 0;
const int nlocal = atom->nlocal;
const int nall = nlocal + atom->nghost;
// reallocate hneigh_thr & newsite_thr if necessary
// initialize hneigh_thr[0] to -1 on steps when reneighboring occurred
// initialize hneigh_thr[2] to 0 every step
if (atom->nmax > nmax) {
nmax = atom->nmax;
memory->destroy(hneigh_thr);
memory->create(hneigh_thr,nmax,"pair:hneigh_thr");
memory->destroy(newsite_thr);
memory->create(newsite_thr,nmax,"pair:newsite_thr");
}
int i;
// tag entire list as completely invalid after a neighbor
// list update, since that can change the order of atoms.
if (neighbor->ago == 0)
for (i = 0; i < nall; i++) hneigh_thr[i].a = -1;
// indicate that the coordinates for the M point need to
// be updated. this needs to be done in every step.
for (i = 0; i < nall; i++) hneigh_thr[i].t = 0;
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 (vflag) eval<1,1,1>(ifrom, ito, thr);
else eval<1,1,0>(ifrom, ito, thr);
} else {
if (vflag) eval<1,0,1>(ifrom, ito, thr);
else eval<1,0,0>(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 VFLAG>
void PairLJCutTIP4PLongSoftOMP::eval(int iifrom, int iito, ThrData * const thr)
{
double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul;
double r,rsq,forcecoul,forcelj,cforce;
double factor_coul,factor_lj;
double grij,expm2,prefactor,t,erfc;
double denc, denlj, r4sig6;
double v[6],xH1[3],xH2[3];
double fdx,fdy,fdz,fOx,fOy,fOz,fHx,fHy,fHz;
dbl3_t x1,x2;
int *ilist,*jlist,*numneigh,**firstneigh;
int i,j,ii,jj,jnum,itype,jtype,key;
int n,vlist[6];
int iH1,iH2,jH1,jH2;
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;
const double cut_coulsqplus = (cut_coul+2.0*qdist) * (cut_coul+2.0*qdist);
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];
qtmp = q[i];
xtmp = x[i].x;
ytmp = x[i].y;
ztmp = x[i].z;
itype = type[i];
// if atom I = water O, set x1 = offset charge site
// else x1 = x of atom I
// NOTE: to make this part thread safe, we need to
// make sure that the hneigh_thr[][] entries only get
// updated, when all data is in place. worst case,
// some calculation is repeated, but since the results
// will be the same, there is no race condition.
if (itype == typeO) {
if (hneigh_thr[i].a < 0) {
iH1 = atom->map(atom->tag[i] + 1);
iH2 = atom->map(atom->tag[i] + 2);
if (iH1 == -1 || iH2 == -1)
error->one(FLERR,"TIP4P hydrogen is missing");
if (atom->type[iH1] != typeH || atom->type[iH2] != typeH)
error->one(FLERR,"TIP4P hydrogen has incorrect atom type");
compute_newsite_thr(x[i],x[iH1],x[iH2],newsite_thr[i]);
hneigh_thr[i].t = 1;
hneigh_thr[i].b = iH2;
hneigh_thr[i].a = iH1;
} else {
iH1 = hneigh_thr[i].a;
iH2 = hneigh_thr[i].b;
if (hneigh_thr[i].t == 0) {
compute_newsite_thr(x[i],x[iH1],x[iH2],newsite_thr[i]);
hneigh_thr[i].t = 1;
}
}
x1 = newsite_thr[i];
} else x1 = x[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)];
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];
// LJ interaction based on true rsq
if (rsq < cut_ljsq[itype][jtype]) {
r4sig6 = rsq*rsq / lj2[itype][jtype];
denlj = lj3[itype][jtype] + rsq*r4sig6;
forcelj = lj1[itype][jtype] * epsilon[itype][jtype] *
(48.0*r4sig6/(denlj*denlj*denlj) - 24.0*r4sig6/(denlj*denlj));
forcelj *= factor_lj;
fxtmp += delx*forcelj;
fytmp += dely*forcelj;
fztmp += delz*forcelj;
f[j].x -= delx*forcelj;
f[j].y -= dely*forcelj;
f[j].z -= delz*forcelj;
if (EFLAG) {
evdwl = lj1[itype][jtype] * 4.0 * epsilon[itype][jtype] *
(1.0/(denlj*denlj) - 1.0/denlj) - offset[itype][jtype];
evdwl *= factor_lj;
} else evdwl = 0.0;
if (EVFLAG) ev_tally_thr(this,i,j,nlocal, /* newton_pair = */ 1,
evdwl,0.0,forcelj,delx,dely,delz,thr);
}
// adjust rsq and delxyz for off-site O charge(s) if necessary
// but only if they are within reach
// NOTE: to make this part thread safe, we need to
// make sure that the hneigh_thr[][] entries only get
// updated, when all data is in place. worst case,
// some calculation is repeated, but since the results
// will be the same, there is no race condition.
if (rsq < cut_coulsqplus) {
if (itype == typeO || jtype == typeO) {
// if atom J = water O, set x2 = offset charge site
// else x2 = x of atom J
if (jtype == typeO) {
if (hneigh_thr[j].a < 0) {
jH1 = atom->map(atom->tag[j] + 1);
jH2 = atom->map(atom->tag[j] + 2);
if (jH1 == -1 || jH2 == -1)
error->one(FLERR,"TIP4P hydrogen is missing");
if (atom->type[jH1] != typeH || atom->type[jH2] != typeH)
error->one(FLERR,"TIP4P hydrogen has incorrect atom type");
compute_newsite_thr(x[j],x[jH1],x[jH2],newsite_thr[j]);
hneigh_thr[j].t = 1;
hneigh_thr[j].b = jH2;
hneigh_thr[j].a = jH1;
} else {
jH1 = hneigh_thr[j].a;
jH2 = hneigh_thr[j].b;
if (hneigh_thr[j].t == 0) {
compute_newsite_thr(x[j],x[jH1],x[jH2],newsite_thr[j]);
hneigh_thr[j].t = 1;
}
}
x2 = newsite_thr[j];
} else x2 = x[j];
delx = x1.x - x2.x;
dely = x1.y - x2.y;
delz = x1.z - x2.z;
rsq = delx*delx + dely*dely + delz*delz;
}
// Coulombic interaction based on modified rsq
if (rsq < cut_coulsq) {
r = sqrt(rsq);
grij = g_ewald * r;
expm2 = exp(-grij*grij);
t = 1.0 / (1.0 + EWALD_P*grij);
erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2;
denc = sqrt(lj4[itype][jtype] + rsq);
prefactor = qqrd2e * lj1[itype][jtype] * qtmp*q[j] / (denc*denc*denc);
forcecoul = prefactor * (erfc + EWALD_F*grij*expm2);
if (factor_coul < 1.0) {
forcecoul -= (1.0-factor_coul)*prefactor;
}
cforce = forcecoul;
// if i,j are not O atoms, force is applied directly
// if i or j are O atoms, force is on fictitious atom & partitioned
// force partitioning due to Feenstra, J Comp Chem, 20, 786 (1999)
// f_f = fictitious force, fO = f_f (1 - 2 alpha), fH = alpha f_f
// preserves total force and torque on water molecule
// virial = sum(r x F) where each water's atoms are near xi and xj
// vlist stores 2,4,6 atoms whose forces contribute to virial
if (EVFLAG) {
n = 0;
key = 0;
}
if (itype != typeO) {
fxtmp += delx * cforce;
fytmp += dely * cforce;
fztmp += delz * cforce;
if (VFLAG) {
v[0] = x[i].x * delx * cforce;
v[1] = x[i].y * dely * cforce;
v[2] = x[i].z * delz * cforce;
v[3] = x[i].x * dely * cforce;
v[4] = x[i].x * delz * cforce;
v[5] = x[i].y * delz * cforce;
}
if (EVFLAG) vlist[n++] = i;
} else {
if (EVFLAG) key++;
fdx = delx*cforce;
fdy = dely*cforce;
fdz = delz*cforce;
fOx = fdx*(1 - alpha);
fOy = fdy*(1 - alpha);
fOz = fdz*(1 - alpha);
fHx = 0.5*alpha * fdx;
fHy = 0.5*alpha * fdy;
fHz = 0.5*alpha * fdz;
fxtmp += fOx;
fytmp += fOy;
fztmp += fOz;
f[iH1].x += fHx;
f[iH1].y += fHy;
f[iH1].z += fHz;
f[iH2].x += fHx;
f[iH2].y += fHy;
f[iH2].z += fHz;
if (VFLAG) {
domain->closest_image(&x[i].x,&x[iH1].x,xH1);
domain->closest_image(&x[i].x,&x[iH2].x,xH2);
v[0] = x[i].x*fOx + xH1[0]*fHx + xH2[0]*fHx;
v[1] = x[i].y*fOy + xH1[1]*fHy + xH2[1]*fHy;
v[2] = x[i].z*fOz + xH1[2]*fHz + xH2[2]*fHz;
v[3] = x[i].x*fOy + xH1[0]*fHy + xH2[0]*fHy;
v[4] = x[i].x*fOz + xH1[0]*fHz + xH2[0]*fHz;
v[5] = x[i].y*fOz + xH1[1]*fHz + xH2[1]*fHz;
}
if (EVFLAG) {
vlist[n++] = i;
vlist[n++] = iH1;
vlist[n++] = iH2;
}
}
if (jtype != typeO) {
f[j].x -= delx * cforce;
f[j].y -= dely * cforce;
f[j].z -= delz * cforce;
if (VFLAG) {
v[0] -= x[j].x * delx * cforce;
v[1] -= x[j].y * dely * cforce;
v[2] -= x[j].z * delz * cforce;
v[3] -= x[j].x * dely * cforce;
v[4] -= x[j].x * delz * cforce;
v[5] -= x[j].y * delz * cforce;
}
if (EVFLAG) vlist[n++] = j;
} else {
if (EVFLAG) key += 2;
fdx = -delx*cforce;
fdy = -dely*cforce;
fdz = -delz*cforce;
fOx = fdx*(1 - alpha);
fOy = fdy*(1 - alpha);
fOz = fdz*(1 - alpha);
fHx = 0.5*alpha * fdx;
fHy = 0.5*alpha * fdy;
fHz = 0.5*alpha * fdz;
f[j].x += fOx;
f[j].y += fOy;
f[j].z += fOz;
f[jH1].x += fHx;
f[jH1].y += fHy;
f[jH1].z += fHz;
f[jH2].x += fHx;
f[jH2].y += fHy;
f[jH2].z += fHz;
if (VFLAG) {
domain->closest_image(&x[j].x,&x[jH1].x,xH1);
domain->closest_image(&x[j].x,&x[jH2].x,xH2);
v[0] += x[j].x*fOx + xH1[0]*fHx + xH2[0]*fHx;
v[1] += x[j].y*fOy + xH1[1]*fHy + xH2[1]*fHy;
v[2] += x[j].z*fOz + xH1[2]*fHz + xH2[2]*fHz;
v[3] += x[j].x*fOy + xH1[0]*fHy + xH2[0]*fHy;
v[4] += x[j].x*fOz + xH1[0]*fHz + xH2[0]*fHz;
v[5] += x[j].y*fOz + xH1[1]*fHz + xH2[1]*fHz;
}
if (EVFLAG) {
vlist[n++] = j;
vlist[n++] = jH1;
vlist[n++] = jH2;
}
}
if (EFLAG) {
prefactor = qqrd2e * lj1[itype][jtype] * qtmp*q[j] / denc;
ecoul = prefactor*erfc;
if (factor_coul < 1.0) ecoul -= (1.0-factor_coul)*prefactor;
} else ecoul = 0.0;
if (EVFLAG) ev_tally_list_thr(this,key,vlist,v,ecoul,alpha,thr);
}
}
}
f[i].x += fxtmp;
f[i].y += fytmp;
f[i].z += fztmp;
}
}
/* ----------------------------------------------------------------------
compute position xM of fictitious charge site for O atom and 2 H atoms
return it as xM
------------------------------------------------------------------------- */
void PairLJCutTIP4PLongSoftOMP::compute_newsite_thr(const dbl3_t &xO,
const dbl3_t &xH1,
const dbl3_t &xH2,
dbl3_t &xM) const
{
double delx1 = xH1.x - xO.x;
double dely1 = xH1.y - xO.y;
double delz1 = xH1.z - xO.z;
domain->minimum_image(delx1,dely1,delz1);
double delx2 = xH2.x - xO.x;
double dely2 = xH2.y - xO.y;
double delz2 = xH2.z - xO.z;
domain->minimum_image(delx2,dely2,delz2);
const double prefac = alpha * 0.5;
xM.x = xO.x + prefac * (delx1 + delx2);
xM.y = xO.y + prefac * (dely1 + dely2);
xM.z = xO.z + prefac * (delz1 + delz2);
}
/* ---------------------------------------------------------------------- */
double PairLJCutTIP4PLongSoftOMP::memory_usage()
{
double bytes = memory_usage_thr();
bytes += PairLJCutTIP4PLongSoft::memory_usage();
return bytes;
}

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/* -*- 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/tip4p/long/soft/omp,PairLJCutTIP4PLongSoftOMP)
#else
#ifndef LMP_PAIR_LJ_CUT_TIP4P_LONG_SOFT_OMP_H
#define LMP_PAIR_LJ_CUT_TIP4P_LONG_SOFT_OMP_H
#include "pair_lj_cut_tip4p_long_soft.h"
#include "thr_omp.h"
namespace LAMMPS_NS {
class PairLJCutTIP4PLongSoftOMP : public PairLJCutTIP4PLongSoft, public ThrOMP {
public:
PairLJCutTIP4PLongSoftOMP(class LAMMPS *);
virtual ~PairLJCutTIP4PLongSoftOMP();
virtual void compute(int, int);
virtual double memory_usage();
private:
dbl3_t *newsite_thr;
int3_t *hneigh_thr;
template < int, int, int > void eval(int, int, ThrData *const);
void compute_newsite_thr(const dbl3_t &, const dbl3_t &,
const dbl3_t &, dbl3_t &) const;
};
}
#endif
#endif

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/* ----------------------------------------------------------------------
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_tip4p_long_soft_omp.h"
#include "atom.h"
#include "domain.h"
#include "comm.h"
#include "force.h"
#include "neighbor.h"
#include "error.h"
#include "memory.h"
#include "neigh_list.h"
#include "suffix.h"
using namespace LAMMPS_NS;
#define EWALD_F 1.12837917
#define EWALD_P 0.3275911
#define A1 0.254829592
#define A2 -0.284496736
#define A3 1.421413741
#define A4 -1.453152027
#define A5 1.061405429
/* ---------------------------------------------------------------------- */
PairTIP4PLongSoftOMP::PairTIP4PLongSoftOMP(LAMMPS *lmp) :
PairTIP4PLongSoft(lmp), ThrOMP(lmp, THR_PAIR)
{
suffix_flag |= Suffix::OMP;
respa_enable = 0;
newsite_thr = NULL;
hneigh_thr = NULL;
// TIP4P cannot compute virial as F dot r
// due to finding bonded H atoms which are not near O atom
no_virial_fdotr_compute = 1;
}
/* ---------------------------------------------------------------------- */
PairTIP4PLongSoftOMP::~PairTIP4PLongSoftOMP()
{
memory->destroy(hneigh_thr);
memory->destroy(newsite_thr);
}
/* ---------------------------------------------------------------------- */
void PairTIP4PLongSoftOMP::compute(int eflag, int vflag)
{
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = vflag_fdotr = 0;
const int nlocal = atom->nlocal;
const int nall = nlocal + atom->nghost;
// reallocate hneigh_thr & newsite_thr if necessary
// initialize hneigh_thr[0] to -1 on steps when reneighboring occurred
// initialize hneigh_thr[2] to 0 every step
if (atom->nmax > nmax) {
nmax = atom->nmax;
memory->destroy(hneigh_thr);
memory->create(hneigh_thr,nmax,"pair:hneigh_thr");
memory->destroy(newsite_thr);
memory->create(newsite_thr,nmax,"pair:newsite_thr");
}
int i;
// tag entire list as completely invalid after a neighbor
// list update, since that can change the order of atoms.
if (neighbor->ago == 0)
for (i = 0; i < nall; i++) hneigh_thr[i].a = -1;
// indicate that the coordinates for the M point need to
// be updated. this needs to be done in every step.
for (i = 0; i < nall; i++) hneigh_thr[i].t = 0;
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 (vflag) eval<1,1,1>(ifrom, ito, thr);
else eval<1,1,0>(ifrom, ito, thr);
} else {
if (vflag) eval<1,0,1>(ifrom, ito, thr);
else eval<1,0,0>(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 VFLAG>
void PairTIP4PLongSoftOMP::eval(int iifrom, int iito, ThrData * const thr)
{
double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,ecoul;
double r,rsq,forcecoul,cforce;
double factor_coul,denc;
double grij,expm2,prefactor,t,erfc;
double v[6],xH1[3],xH2[3];
double fdx,fdy,fdz,fOx,fOy,fOz,fHx,fHy,fHz;
dbl3_t x1,x2;
int *ilist,*jlist,*numneigh,**firstneigh;
int i,j,ii,jj,jnum,itype,jtype,key;
int n,vlist[6];
int iH1,iH2,jH1,jH2;
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 double * _noalias const special_coul = force->special_coul;
const double qqrd2e = force->qqrd2e;
const double cut_coulsqplus = (cut_coul+2.0*qdist) * (cut_coul+2.0*qdist);
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];
qtmp = q[i];
xtmp = x[i].x;
ytmp = x[i].y;
ztmp = x[i].z;
itype = type[i];
// if atom I = water O, set x1 = offset charge site
// else x1 = x of atom I
// NOTE: to make this part thread safe, we need to
// make sure that the hneigh_thr[][] entries only get
// updated, when all data is in place. worst case,
// some calculation is repeated, but since the results
// will be the same, there is no race condition.
if (itype == typeO) {
if (hneigh_thr[i].a < 0) {
iH1 = atom->map(atom->tag[i] + 1);
iH2 = atom->map(atom->tag[i] + 2);
if (iH1 == -1 || iH2 == -1)
error->one(FLERR,"TIP4P hydrogen is missing");
if (atom->type[iH1] != typeH || atom->type[iH2] != typeH)
error->one(FLERR,"TIP4P hydrogen has incorrect atom type");
compute_newsite_thr(x[i],x[iH1],x[iH2],newsite_thr[i]);
hneigh_thr[i].t = 1;
hneigh_thr[i].b = iH2;
hneigh_thr[i].a = iH1;
} else {
iH1 = hneigh_thr[i].a;
iH2 = hneigh_thr[i].b;
if (hneigh_thr[i].t == 0) {
compute_newsite_thr(x[i],x[iH1],x[iH2],newsite_thr[i]);
hneigh_thr[i].t = 1;
}
}
x1 = newsite_thr[i];
} else x1 = x[i];
jlist = firstneigh[i];
jnum = numneigh[i];
fxtmp=fytmp=fztmp=0.0;
for (jj = 0; jj < jnum; jj++) {
j = jlist[jj];
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];
// adjust rsq and delxyz for off-site O charge(s) if necessary
// but only if they are within reach
// NOTE: to make this part thread safe, we need to
// make sure that the hneigh_thr[][] entries only get
// updated, when all data is in place. worst case,
// some calculation is repeated, but since the results
// will be the same, there is no race condition.
if (rsq < cut_coulsqplus) {
if (itype == typeO || jtype == typeO) {
// if atom J = water O, set x2 = offset charge site
// else x2 = x of atom J
if (jtype == typeO) {
if (hneigh_thr[j].a < 0) {
jH1 = atom->map(atom->tag[j] + 1);
jH2 = atom->map(atom->tag[j] + 2);
if (jH1 == -1 || jH2 == -1)
error->one(FLERR,"TIP4P hydrogen is missing");
if (atom->type[jH1] != typeH || atom->type[jH2] != typeH)
error->one(FLERR,"TIP4P hydrogen has incorrect atom type");
compute_newsite_thr(x[j],x[jH1],x[jH2],newsite_thr[j]);
hneigh_thr[j].t = 1;
hneigh_thr[j].b = jH2;
hneigh_thr[j].a = jH1;
} else {
jH1 = hneigh_thr[j].a;
jH2 = hneigh_thr[j].b;
if (hneigh_thr[j].t == 0) {
compute_newsite_thr(x[j],x[jH1],x[jH2],newsite_thr[j]);
hneigh_thr[j].t = 1;
}
}
x2 = newsite_thr[j];
} else x2 = x[j];
delx = x1.x - x2.x;
dely = x1.y - x2.y;
delz = x1.z - x2.z;
rsq = delx*delx + dely*dely + delz*delz;
}
// Coulombic interaction based on modified rsq
if (rsq < cut_coulsq) {
r = sqrt(rsq);
grij = g_ewald * r;
expm2 = exp(-grij*grij);
t = 1.0 / (1.0 + EWALD_P*grij);
erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2;
denc = sqrt(lam2[itype][jtype] + rsq);
prefactor = qqrd2e * lam1[itype][jtype]
* qtmp*q[j] / (denc*denc*denc);
forcecoul = prefactor * (erfc + EWALD_F*grij*expm2);
if (factor_coul < 1.0) {
forcecoul -= (1.0-factor_coul)*prefactor;
}
cforce = forcecoul;
// if i,j are not O atoms, force is applied directly
// if i or j are O atoms, force is on fictitious atom & partitioned
// force partitioning due to Feenstra, J Comp Chem, 20, 786 (1999)
// f_f = fictitious force, fO = f_f (1 - 2 alpha), fH = alpha f_f
// preserves total force and torque on water molecule
// virial = sum(r x F) where each water's atoms are near xi and xj
// vlist stores 2,4,6 atoms whose forces contribute to virial
if (EVFLAG) {
n = 0;
key = 0;
}
if (itype != typeO) {
fxtmp += delx * cforce;
fytmp += dely * cforce;
fztmp += delz * cforce;
if (VFLAG) {
v[0] = x[i].x * delx * cforce;
v[1] = x[i].y * dely * cforce;
v[2] = x[i].z * delz * cforce;
v[3] = x[i].x * dely * cforce;
v[4] = x[i].x * delz * cforce;
v[5] = x[i].y * delz * cforce;
}
if (EVFLAG) vlist[n++] = i;
} else {
if (EVFLAG) key++;
fdx = delx*cforce;
fdy = dely*cforce;
fdz = delz*cforce;
fOx = fdx*(1 - alpha);
fOy = fdy*(1 - alpha);
fOz = fdz*(1 - alpha);
fHx = 0.5*alpha * fdx;
fHy = 0.5*alpha * fdy;
fHz = 0.5*alpha * fdz;
fxtmp += fOx;
fytmp += fOy;
fztmp += fOz;
f[iH1].x += fHx;
f[iH1].y += fHy;
f[iH1].z += fHz;
f[iH2].x += fHx;
f[iH2].y += fHy;
f[iH2].z += fHz;
if (VFLAG) {
domain->closest_image(&x[i].x,&x[iH1].x,xH1);
domain->closest_image(&x[i].x,&x[iH2].x,xH2);
v[0] = x[i].x*fOx + xH1[0]*fHx + xH2[0]*fHx;
v[1] = x[i].y*fOy + xH1[1]*fHy + xH2[1]*fHy;
v[2] = x[i].z*fOz + xH1[2]*fHz + xH2[2]*fHz;
v[3] = x[i].x*fOy + xH1[0]*fHy + xH2[0]*fHy;
v[4] = x[i].x*fOz + xH1[0]*fHz + xH2[0]*fHz;
v[5] = x[i].y*fOz + xH1[1]*fHz + xH2[1]*fHz;
}
if (EVFLAG) {
vlist[n++] = i;
vlist[n++] = iH1;
vlist[n++] = iH2;
}
}
if (jtype != typeO) {
f[j].x -= delx * cforce;
f[j].y -= dely * cforce;
f[j].z -= delz * cforce;
if (VFLAG) {
v[0] -= x[j].x * delx * cforce;
v[1] -= x[j].y * dely * cforce;
v[2] -= x[j].z * delz * cforce;
v[3] -= x[j].x * dely * cforce;
v[4] -= x[j].x * delz * cforce;
v[5] -= x[j].y * delz * cforce;
}
if (EVFLAG) vlist[n++] = j;
} else {
if (EVFLAG) key += 2;
fdx = -delx*cforce;
fdy = -dely*cforce;
fdz = -delz*cforce;
fOx = fdx*(1 - alpha);
fOy = fdy*(1 - alpha);
fOz = fdz*(1 - alpha);
fHx = 0.5*alpha * fdx;
fHy = 0.5*alpha * fdy;
fHz = 0.5*alpha * fdz;
f[j].x += fOx;
f[j].y += fOy;
f[j].z += fOz;
f[jH1].x += fHx;
f[jH1].y += fHy;
f[jH1].z += fHz;
f[jH2].x += fHx;
f[jH2].y += fHy;
f[jH2].z += fHz;
if (VFLAG) {
domain->closest_image(&x[j].x,&x[jH1].x,xH1);
domain->closest_image(&x[j].x,&x[jH2].x,xH2);
v[0] += x[j].x*fOx + xH1[0]*fHx + xH2[0]*fHx;
v[1] += x[j].y*fOy + xH1[1]*fHy + xH2[1]*fHy;
v[2] += x[j].z*fOz + xH1[2]*fHz + xH2[2]*fHz;
v[3] += x[j].x*fOy + xH1[0]*fHy + xH2[0]*fHy;
v[4] += x[j].x*fOz + xH1[0]*fHz + xH2[0]*fHz;
v[5] += x[j].y*fOz + xH1[1]*fHz + xH2[1]*fHz;
}
if (EVFLAG) {
vlist[n++] = j;
vlist[n++] = jH1;
vlist[n++] = jH2;
}
}
if (EFLAG) {
prefactor = qqrd2e * lam1[itype][jtype] * qtmp*q[j] / denc;
ecoul = prefactor*erfc;
if (factor_coul < 1.0) ecoul -= (1.0-factor_coul)*prefactor;
} else ecoul = 0.0;
if (EVFLAG) ev_tally_list_thr(this,key,vlist,v,ecoul,alpha,thr);
}
}
}
f[i].x += fxtmp;
f[i].y += fytmp;
f[i].z += fztmp;
}
}
/* ----------------------------------------------------------------------
compute position xM of fictitious charge site for O atom and 2 H atoms
return it as xM
------------------------------------------------------------------------- */
void PairTIP4PLongSoftOMP::compute_newsite_thr(const dbl3_t &xO,
const dbl3_t &xH1,
const dbl3_t &xH2,
dbl3_t &xM) const
{
double delx1 = xH1.x - xO.x;
double dely1 = xH1.y - xO.y;
double delz1 = xH1.z - xO.z;
domain->minimum_image(delx1,dely1,delz1);
double delx2 = xH2.x - xO.x;
double dely2 = xH2.y - xO.y;
double delz2 = xH2.z - xO.z;
domain->minimum_image(delx2,dely2,delz2);
const double prefac = alpha * 0.5;
xM.x = xO.x + prefac * (delx1 + delx2);
xM.y = xO.y + prefac * (dely1 + dely2);
xM.z = xO.z + prefac * (delz1 + delz2);
}
/* ---------------------------------------------------------------------- */
double PairTIP4PLongSoftOMP::memory_usage()
{
double bytes = memory_usage_thr();
bytes += PairTIP4PLongSoft::memory_usage();
return bytes;
}

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src/USER-OMP/pair_tip4p_long_soft_omp.h Normal file
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/* -*- 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(tip4p/long/soft/omp,PairTIP4PLongSoftOMP)
#else
#ifndef LMP_PAIR_TIP4P_LONG_SOFT_OMP_H
#define LMP_PAIR_TIP4P_LONG_SOFT_OMP_H
#include "pair_tip4p_long_soft.h"
#include "thr_omp.h"
namespace LAMMPS_NS {
class PairTIP4PLongSoftOMP : public PairTIP4PLongSoft, public ThrOMP {
public:
PairTIP4PLongSoftOMP(class LAMMPS *);
virtual ~PairTIP4PLongSoftOMP();
virtual void compute(int, int);
virtual double memory_usage();
private:
dbl3_t *newsite_thr;
int3_t *hneigh_thr;
template < int, int, int > void eval(int, int, ThrData *const);
void compute_newsite_thr(const dbl3_t &, const dbl3_t &,
const dbl3_t &, dbl3_t &) const;
};
}
#endif
#endif