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lammps/src/USER-OMP/fix_gravity_omp.cpp
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fix_gravity_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 <math.h>
#include <stdio.h>
#include <stdlib.h>
#include <string.h>
#include "fix_gravity_omp.h"
#include "atom.h"
#include "update.h"
#include "domain.h"
#include "input.h"
#include "modify.h"
#include "respa.h"
#include "variable.h"
#include "error.h"
using namespace LAMMPS_NS;
using namespace FixConst;
enum{CHUTE,SPHERICAL,GRADIENT,VECTOR};
enum{CONSTANT,EQUAL};
/* ---------------------------------------------------------------------- */
FixGravityOMP::FixGravityOMP(LAMMPS *lmp, int narg, char **arg) :
FixGravity(lmp, narg, arg) { }
/* ---------------------------------------------------------------------- */
void FixGravityOMP::post_force(int vflag)
{
// update gravity due to variables
if (varflag != CONSTANT) {
modify->clearstep_compute();
if (mstyle == EQUAL) magnitude = input->variable->compute_equal(mvar);
if (vstyle == EQUAL) magnitude = input->variable->compute_equal(vvar);
if (pstyle == EQUAL) magnitude = input->variable->compute_equal(pvar);
if (tstyle == EQUAL) magnitude = input->variable->compute_equal(tvar);
if (xstyle == EQUAL) magnitude = input->variable->compute_equal(xvar);
if (ystyle == EQUAL) magnitude = input->variable->compute_equal(yvar);
if (zstyle == EQUAL) magnitude = input->variable->compute_equal(zvar);
modify->addstep_compute(update->ntimestep + 1);
set_acceleration();
}
const double * const * const x = atom->x;
double * const * const f = atom->f;
double * const rmass = atom->rmass;
double * const mass = atom->mass;
int * const mask = atom->mask;
int * const type = atom->type;
const int nlocal = atom->nlocal;
const double xacc_thr = xacc;
const double yacc_thr = yacc;
const double zacc_thr = zacc;
double massone;
int i;
eflag = 0;
double grav = 0.0;
if (rmass) {
#if defined(_OPENMP)
#pragma omp parallel for private(i,massone) default(none) reduction(-:grav)
#endif
for (i = 0; i < nlocal; i++)
if (mask[i] & groupbit) {
massone = rmass[i];
f[i][0] += massone*xacc_thr;
f[i][1] += massone*yacc_thr;
f[i][2] += massone*zacc_thr;
grav -= massone * (xacc_thr*x[i][0] + yacc_thr*x[i][1] + zacc_thr*x[i][2]);
}
} else {
#if defined(_OPENMP)
#pragma omp parallel for private(i,massone) default(none) reduction(-:grav)
#endif
for (i = 0; i < nlocal; i++)
if (mask[i] & groupbit) {
massone = mass[type[i]];
f[i][0] += massone*xacc_thr;
f[i][1] += massone*yacc_thr;
f[i][2] += massone*zacc_thr;
grav -= massone * (xacc_thr*x[i][0] + yacc_thr*x[i][1] + zacc_thr*x[i][2]);
}
}
egrav = grav;
}
/* ---------------------------------------------------------------------- */
void FixGravityOMP::post_force_respa(int vflag, int ilevel, int iloop)
{
if (ilevel == ilevel_respa) post_force(vflag);
}
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