118 lines
3.6 KiB
C++
118 lines
3.6 KiB
C++
// clang-format off
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/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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https://www.lammps.org/, Sandia National Laboratories
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LAMMPS development team: developers@lammps.org
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Copyright (2003) Sandia Corporation. Under the terms of Contract
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DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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certain rights in this software. This software is distributed under
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the GNU General Public License.
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See the README file in the top-level LAMMPS directory.
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------------------------------------------------------------------------- */
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#include "omp_compat.h"
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#include "fix_nve_omp.h"
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#include "atom.h"
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using namespace LAMMPS_NS;
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using namespace FixConst;
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typedef struct { double x,y,z; } dbl3_t;
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/* ---------------------------------------------------------------------- */
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FixNVEOMP::FixNVEOMP(LAMMPS *lmp, int narg, char **arg) :
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FixNVE(lmp, narg, arg) { }
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/* ----------------------------------------------------------------------
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allow for both per-type and per-atom mass
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------------------------------------------------------------------------- */
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void FixNVEOMP::initial_integrate(int /* vflag */)
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{
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// update v and x of atoms in group
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auto * _noalias const x = (dbl3_t *) atom->x[0];
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auto * _noalias const v = (dbl3_t *) atom->v[0];
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const auto * _noalias const f = (dbl3_t *) atom->f[0];
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const int * const mask = atom->mask;
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const int nlocal = (igroup == atom->firstgroup) ? atom->nfirst : atom->nlocal;
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if (atom->rmass) {
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const double * const rmass = atom->rmass;
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#if defined (_OPENMP)
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#pragma omp parallel for LMP_DEFAULT_NONE schedule(static)
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#endif
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for (int i = 0; i < nlocal; i++)
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if (mask[i] & groupbit) {
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const double dtfm = dtf / rmass[i];
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v[i].x += dtfm * f[i].x;
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v[i].y += dtfm * f[i].y;
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v[i].z += dtfm * f[i].z;
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x[i].x += dtv * v[i].x;
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x[i].y += dtv * v[i].y;
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x[i].z += dtv * v[i].z;
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}
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} else {
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const double * const mass = atom->mass;
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const int * const type = atom->type;
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#if defined (_OPENMP)
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#pragma omp parallel for LMP_DEFAULT_NONE schedule(static)
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#endif
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for (int i = 0; i < nlocal; i++)
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if (mask[i] & groupbit) {
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const double dtfm = dtf / mass[type[i]];
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v[i].x += dtfm * f[i].x;
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v[i].y += dtfm * f[i].y;
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v[i].z += dtfm * f[i].z;
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x[i].x += dtv * v[i].x;
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x[i].y += dtv * v[i].y;
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x[i].z += dtv * v[i].z;
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}
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}
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}
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/* ---------------------------------------------------------------------- */
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void FixNVEOMP::final_integrate()
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{
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// update v of atoms in group
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auto * _noalias const v = (dbl3_t *) atom->v[0];
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const auto * _noalias const f = (dbl3_t *) atom->f[0];
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const int * const mask = atom->mask;
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const int nlocal = (igroup == atom->firstgroup) ? atom->nfirst : atom->nlocal;
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if (atom->rmass) {
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const double * const rmass = atom->rmass;
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#if defined (_OPENMP)
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#pragma omp parallel for LMP_DEFAULT_NONE schedule(static)
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#endif
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for (int i = 0; i < nlocal; i++)
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if (mask[i] & groupbit) {
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const double dtfm = dtf / rmass[i];
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v[i].x += dtfm * f[i].x;
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v[i].y += dtfm * f[i].y;
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v[i].z += dtfm * f[i].z;
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}
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} else {
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const double * const mass = atom->mass;
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const int * const type = atom->type;
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#if defined (_OPENMP)
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#pragma omp parallel for LMP_DEFAULT_NONE schedule(static)
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#endif
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for (int i = 0; i < nlocal; i++)
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if (mask[i] & groupbit) {
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const double dtfm = dtf / mass[type[i]];
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v[i].x += dtfm * f[i].x;
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v[i].y += dtfm * f[i].y;
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v[i].z += dtfm * f[i].z;
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}
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}
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}
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