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pair_lj_sf_dipole_sf_omp.cpp
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Mon, May 27, 22:25

pair_lj_sf_dipole_sf_omp.cpp
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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_sf_dipole_sf_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;
/* ---------------------------------------------------------------------- */
PairLJSFDipoleSFOMP::PairLJSFDipoleSFOMP(LAMMPS *lmp) :
PairLJSFDipoleSF(lmp), ThrOMP(lmp, THR_PAIR)
{
suffix_flag |= Suffix::OMP;
respa_enable = 0;
}
/* ---------------------------------------------------------------------- */
void PairLJSFDipoleSFOMP::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 PairLJSFDipoleSFOMP::eval(int iifrom, int iito, ThrData * const thr)
{
int i,j,ii,jj,jnum,itype,jtype;
double xtmp,ytmp,ztmp,qtmp,delx,dely,delz,evdwl,ecoul;
double rsq,rinv,r2inv,r6inv,r3inv,r5inv,fx,fy,fz;
double forcecoulx,forcecouly,forcecoulz,crossx,crossy,crossz;
double tixcoul,tiycoul,tizcoul,tjxcoul,tjycoul,tjzcoul;
double fq,pdotp,pidotr,pjdotr,pre1,pre2,pre3,pre4;
double forcelj,factor_coul,factor_lj;
double presf,afac,bfac,pqfac,qpfac,forceljcut,forceljsf;
double aforcecoulx,aforcecouly,aforcecoulz;
double bforcecoulx,bforcecouly,bforcecoulz;
double rcutlj2inv, rcutcoul2inv,rcutlj6inv;
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];
double * const * const torque = thr->get_torque();
const double * _noalias const q = atom->q;
const dbl4_t * _noalias const mu = (dbl4_t *) atom->mu[0];
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,t1tmp,t2tmp,t3tmp;
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].x;
ytmp = x[i].y;
ztmp = x[i].z;
qtmp = q[i];
itype = type[i];
jlist = firstneigh[i];
jnum = numneigh[i];
fxtmp=fytmp=fztmp=t1tmp=t2tmp=t3tmp=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]) {
r2inv = 1.0/rsq;
rinv = sqrt(r2inv);
// atom can have both a charge and dipole
// i,j = charge-charge, dipole-dipole, dipole-charge, or charge-dipole
forcecoulx = forcecouly = forcecoulz = 0.0;
tixcoul = tiycoul = tizcoul = 0.0;
tjxcoul = tjycoul = tjzcoul = 0.0;
if (rsq < cut_coulsq[itype][jtype]) {
rcutcoul2inv=1.0/cut_coulsq[itype][jtype];
if (qtmp != 0.0 && q[j] != 0.0) {
pre1 = qtmp*q[j]*rinv*(r2inv-rcutcoul2inv);
forcecoulx += pre1*delx;
forcecouly += pre1*dely;
forcecoulz += pre1*delz;
}
if (mu[i].w > 0.0 && mu[j].w > 0.0) {
r3inv = r2inv*rinv;
r5inv = r3inv*r2inv;
pdotp = mu[i].x*mu[j].x + mu[i].y*mu[j].y + mu[i].z*mu[j].z;
pidotr = mu[i].x*delx + mu[i].y*dely + mu[i].z*delz;
pjdotr = mu[j].x*delx + mu[j].y*dely + mu[j].z*delz;
afac = 1.0 - rsq*rsq * rcutcoul2inv*rcutcoul2inv;
pre1 = afac * ( pdotp - 3.0 * r2inv * pidotr * pjdotr );
aforcecoulx = pre1*delx;
aforcecouly = pre1*dely;
aforcecoulz = pre1*delz;
bfac = 1.0 - 4.0*rsq*sqrt(rsq*rcutcoul2inv)*rcutcoul2inv +
3.0*rsq*rsq*rcutcoul2inv*rcutcoul2inv;
presf = 2.0 * r2inv * pidotr * pjdotr;
bforcecoulx = bfac * (pjdotr*mu[i].x+pidotr*mu[j].x-presf*delx);
bforcecouly = bfac * (pjdotr*mu[i].y+pidotr*mu[j].y-presf*dely);
bforcecoulz = bfac * (pjdotr*mu[i].z+pidotr*mu[j].z-presf*delz);
forcecoulx += 3.0 * r5inv * ( aforcecoulx + bforcecoulx );
forcecouly += 3.0 * r5inv * ( aforcecouly + bforcecouly );
forcecoulz += 3.0 * r5inv * ( aforcecoulz + bforcecoulz );
pre2 = 3.0 * bfac * r5inv * pjdotr;
pre3 = 3.0 * bfac * r5inv * pidotr;
pre4 = -bfac * r3inv;
crossx = pre4 * (mu[i].y*mu[j].z - mu[i].z*mu[j].y);
crossy = pre4 * (mu[i].z*mu[j].x - mu[i].x*mu[j].z);
crossz = pre4 * (mu[i].x*mu[j].y - mu[i].y*mu[j].x);
tixcoul += crossx + pre2 * (mu[i].y*delz - mu[i].z*dely);
tiycoul += crossy + pre2 * (mu[i].z*delx - mu[i].x*delz);
tizcoul += crossz + pre2 * (mu[i].x*dely - mu[i].y*delx);
tjxcoul += -crossx + pre3 * (mu[j].y*delz - mu[j].z*dely);
tjycoul += -crossy + pre3 * (mu[j].z*delx - mu[j].x*delz);
tjzcoul += -crossz + pre3 * (mu[j].x*dely - mu[j].y*delx);
}
if (mu[i].w > 0.0 && q[j] != 0.0) {
r3inv = r2inv*rinv;
r5inv = r3inv*r2inv;
pidotr = mu[i].x*delx + mu[i].y*dely + mu[i].z*delz;
pre1 = 3.0 * q[j] * r5inv * pidotr * (1-rsq*rcutcoul2inv);
pqfac = 1.0 - 3.0*rsq*rcutcoul2inv +
2.0*rsq*sqrt(rsq*rcutcoul2inv)*rcutcoul2inv;
pre2 = q[j] * r3inv * pqfac;
forcecoulx += pre2*mu[i].x - pre1*delx;
forcecouly += pre2*mu[i].y - pre1*dely;
forcecoulz += pre2*mu[i].z - pre1*delz;
tixcoul += pre2 * (mu[i].y*delz - mu[i].z*dely);
tiycoul += pre2 * (mu[i].z*delx - mu[i].x*delz);
tizcoul += pre2 * (mu[i].x*dely - mu[i].y*delx);
}
if (mu[j].w > 0.0 && qtmp != 0.0) {
r3inv = r2inv*rinv;
r5inv = r3inv*r2inv;
pjdotr = mu[j].x*delx + mu[j].y*dely + mu[j].z*delz;
pre1 = 3.0 * qtmp * r5inv * pjdotr * (1-rsq*rcutcoul2inv);
qpfac = 1.0 - 3.0*rsq*rcutcoul2inv +
2.0*rsq*sqrt(rsq*rcutcoul2inv)*rcutcoul2inv;
pre2 = qtmp * r3inv * qpfac;
forcecoulx += pre1*delx - pre2*mu[j].x;
forcecouly += pre1*dely - pre2*mu[j].y;
forcecoulz += pre1*delz - pre2*mu[j].z;
tjxcoul += -pre2 * (mu[j].y*delz - mu[j].z*dely);
tjycoul += -pre2 * (mu[j].z*delx - mu[j].x*delz);
tjzcoul += -pre2 * (mu[j].x*dely - mu[j].y*delx);
}
}
// LJ interaction
if (rsq < cut_ljsq[itype][jtype]) {
r6inv = r2inv*r2inv*r2inv;
forceljcut = r6inv*(lj1[itype][jtype]*r6inv-lj2[itype][jtype])*r2inv;
rcutlj2inv = 1.0 / cut_ljsq[itype][jtype];
rcutlj6inv = rcutlj2inv * rcutlj2inv * rcutlj2inv;
forceljsf = (lj1[itype][jtype]*rcutlj6inv - lj2[itype][jtype]) *
rcutlj6inv * rcutlj2inv;
forcelj = factor_lj * (forceljcut - forceljsf);
} else forcelj = 0.0;
// total force
fq = factor_coul*qqrd2e*scale[itype][jtype];
fx = fq*forcecoulx + delx*forcelj;
fy = fq*forcecouly + dely*forcelj;
fz = fq*forcecoulz + delz*forcelj;
// force & torque accumulation
fxtmp += fx;
fytmp += fy;
fztmp += fz;
t1tmp += fq*tixcoul;
t2tmp += fq*tiycoul;
t3tmp += fq*tizcoul;
if (NEWTON_PAIR || j < nlocal) {
f[j].x -= fx;
f[j].y -= fy;
f[j].z -= fz;
torque[j][0] += fq*tjxcoul;
torque[j][1] += fq*tjycoul;
torque[j][2] += fq*tjzcoul;
}
if (EFLAG) {
if (rsq < cut_coulsq[itype][jtype]) {
ecoul = (1.0-sqrt(rsq/cut_coulsq[itype][jtype]));
ecoul *= ecoul;
ecoul *= qtmp * q[j] * rinv;
if (mu[i].w > 0.0 && mu[j].w > 0.0)
ecoul += bfac * (r3inv*pdotp - 3.0*r5inv*pidotr*pjdotr);
if (mu[i].w > 0.0 && q[j] != 0.0)
ecoul += -q[j] * r3inv * pqfac * pidotr;
if (mu[j].w > 0.0 && qtmp != 0.0)
ecoul += qtmp * r3inv * qpfac * pjdotr;
ecoul *= factor_coul*qqrd2e*scale[itype][jtype];
} else ecoul = 0.0;
if (rsq < cut_ljsq[itype][jtype]) {
evdwl = r6inv*(lj3[itype][jtype]*r6inv-lj4[itype][jtype])+
rcutlj6inv*(6*lj3[itype][jtype]*rcutlj6inv-3*lj4[itype][jtype])*
rsq*rcutlj2inv+
rcutlj6inv*(-7*lj3[itype][jtype]*rcutlj6inv+4*lj4[itype][jtype]);
evdwl *= factor_lj;
} else evdwl = 0.0;
}
if (EVFLAG) ev_tally_xyz_thr(this,i,j,nlocal,NEWTON_PAIR,
evdwl,ecoul,fx,fy,fz,delx,dely,delz,thr);
}
}
f[i].x += fxtmp;
f[i].y += fytmp;
f[i].z += fztmp;
torque[i][0] += t1tmp;
torque[i][1] += t2tmp;
torque[i][2] += t3tmp;
}
}
/* ---------------------------------------------------------------------- */
double PairLJSFDipoleSFOMP::memory_usage()
{
double bytes = memory_usage_thr();
bytes += PairLJSFDipoleSF::memory_usage();
return bytes;
}

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