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bond_gromos_omp.cpp
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Thu, Oct 31, 20:44

bond_gromos_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
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)
------------------------------------------------------------------------- */
#include "bond_gromos_omp.h"
#include "atom.h"
#include "comm.h"
#include "force.h"
#include "neighbor.h"
#include "domain.h"
#include <math.h>
#include "suffix.h"
using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */
BondGromosOMP::BondGromosOMP(class LAMMPS *lmp)
: BondGromos(lmp), ThrOMP(lmp,THR_BOND)
{
suffix_flag |= Suffix::OMP;
}
/* ---------------------------------------------------------------------- */
void BondGromosOMP::compute(int eflag, int vflag)
{
if (eflag || vflag) {
ev_setup(eflag,vflag);
} else evflag = 0;
const int nall = atom->nlocal + atom->nghost;
const int nthreads = comm->nthreads;
const int inum = neighbor->nbondlist;
#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 (inum > 0) {
if (evflag) {
if (eflag) {
if (force->newton_bond) eval<1,1,1>(ifrom, ito, thr);
else eval<1,1,0>(ifrom, ito, thr);
} else {
if (force->newton_bond) eval<1,0,1>(ifrom, ito, thr);
else eval<1,0,0>(ifrom, ito, thr);
}
} else {
if (force->newton_bond) eval<0,0,1>(ifrom, ito, thr);
else eval<0,0,0>(ifrom, ito, thr);
}
}
thr->timer(Timer::BOND);
reduce_thr(this, eflag, vflag, thr);
} // end of omp parallel region
}
template <int EVFLAG, int EFLAG, int NEWTON_BOND>
void BondGromosOMP::eval(int nfrom, int nto, ThrData * const thr)
{
int i1,i2,n,type;
double delx,dely,delz,ebond,fbond;
const dbl3_t * _noalias const x = (dbl3_t *) atom->x[0];
dbl3_t * _noalias const f = (dbl3_t *) thr->get_f()[0];
const int3_t * _noalias const bondlist = (int3_t *) neighbor->bondlist[0];
const int nlocal = atom->nlocal;
ebond = 0.0;
for (n = nfrom; n < nto; n++) {
i1 = bondlist[n].a;
i2 = bondlist[n].b;
type = bondlist[n].t;
delx = x[i1].x - x[i2].x;
dely = x[i1].y - x[i2].y;
delz = x[i1].z - x[i2].z;
const double rsq = delx*delx + dely*dely + delz*delz;
const double dr = rsq - r0[type]*r0[type];
const double kdr = k[type]*dr;
// force & energy
fbond = -4.0 * kdr;
if (EFLAG) ebond = kdr;
// apply force to each of 2 atoms
if (NEWTON_BOND || i1 < nlocal) {
f[i1].x += delx*fbond;
f[i1].y += dely*fbond;
f[i1].z += delz*fbond;
}
if (NEWTON_BOND || i2 < nlocal) {
f[i2].x -= delx*fbond;
f[i2].y -= dely*fbond;
f[i2].z -= delz*fbond;
}
if (EVFLAG) ev_tally_thr(this,i1,i2,nlocal,NEWTON_BOND,
ebond,fbond,delx,dely,delz,thr);
}
}

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