165 lines
4.4 KiB
C++
165 lines
4.4 KiB
C++
/* ----------------------------------------------------------------------
|
|
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
|
|
https://www.lammps.org/, Sandia National Laboratories
|
|
LAMMPS development team: developers@lammps.org
|
|
|
|
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 "pair_morse2_omp.h"
|
|
|
|
#include "atom.h"
|
|
#include "comm.h"
|
|
#include "force.h"
|
|
#include "neigh_list.h"
|
|
#include "suffix.h"
|
|
|
|
#include <cmath>
|
|
|
|
#include "omp_compat.h"
|
|
using namespace LAMMPS_NS;
|
|
|
|
/* ---------------------------------------------------------------------- */
|
|
|
|
PairMorse2OMP::PairMorse2OMP(LAMMPS *lmp) : PairMorse2(lmp), ThrOMP(lmp, THR_PAIR)
|
|
{
|
|
suffix_flag |= Suffix::OMP;
|
|
respa_enable = 0;
|
|
}
|
|
|
|
/* ---------------------------------------------------------------------- */
|
|
|
|
void PairMorse2OMP::compute(int eflag, int vflag)
|
|
{
|
|
ev_init(eflag, vflag);
|
|
|
|
const int nall = atom->nlocal + atom->nghost;
|
|
const int nthreads = comm->nthreads;
|
|
const int inum = list->inum;
|
|
|
|
#if defined(_OPENMP)
|
|
#pragma omp parallel LMP_DEFAULT_NONE LMP_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, nullptr, 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 PairMorse2OMP::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, r, dr, dexp, factor_lj;
|
|
int *ilist, *jlist, *numneigh, **firstneigh;
|
|
|
|
evdwl = 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 int *_noalias const type = atom->type;
|
|
const int nlocal = atom->nlocal;
|
|
const double *_noalias 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].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)];
|
|
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]) {
|
|
r = sqrt(rsq);
|
|
dr = r - r0[itype][jtype];
|
|
dexp = exp(-alpha[itype][jtype] * dr);
|
|
fpair = factor_lj * morse1[itype][jtype] * (dexp * dexp - dexp) / r;
|
|
|
|
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 = d0[itype][jtype] * (dexp * dexp - 2.0 * dexp) - offset[itype][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 PairMorse2OMP::memory_usage()
|
|
{
|
|
double bytes = memory_usage_thr();
|
|
bytes += PairMorse2::memory_usage();
|
|
|
|
return bytes;
|
|
}
|