134 lines
3.8 KiB
C++
134 lines
3.8 KiB
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)
|
|
------------------------------------------------------------------------- */
|
|
|
|
#include "bond_nonlinear_omp.h"
|
|
#include "atom.h"
|
|
#include "comm.h"
|
|
#include "force.h"
|
|
#include "neighbor.h"
|
|
#include "domain.h"
|
|
|
|
#include <cmath>
|
|
|
|
#include "suffix.h"
|
|
using namespace LAMMPS_NS;
|
|
|
|
/* ---------------------------------------------------------------------- */
|
|
|
|
BondNonlinearOMP::BondNonlinearOMP(class LAMMPS *lmp)
|
|
: BondNonlinear(lmp), ThrOMP(lmp,THR_BOND)
|
|
{
|
|
suffix_flag |= Suffix::OMP;
|
|
}
|
|
|
|
/* ---------------------------------------------------------------------- */
|
|
|
|
void BondNonlinearOMP::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 BondNonlinearOMP::eval(int nfrom, int nto, ThrData * const thr)
|
|
{
|
|
int i1,i2,n,type;
|
|
double delx,dely,delz,ebond,fbond;
|
|
double rsq,r,dr,drsq,lamdasq,denom,denomsq;
|
|
|
|
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;
|
|
|
|
rsq = delx*delx + dely*dely + delz*delz;
|
|
r = sqrt(rsq);
|
|
dr = r - r0[type];
|
|
drsq = dr*dr;
|
|
lamdasq = lamda[type]*lamda[type];
|
|
denom = lamdasq - drsq;
|
|
denomsq = denom*denom;
|
|
|
|
// force & energy
|
|
|
|
fbond = -epsilon[type]/r * 2.0*dr*lamdasq/denomsq;
|
|
if (EFLAG) ebond = epsilon[type] * drsq / denom;
|
|
|
|
// 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);
|
|
}
|
|
}
|