mirror of https://github.com/lammps/lammps.git
142 lines
3.9 KiB
C++
142 lines
3.9 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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Steve Plimpton, sjplimp@sandia.gov
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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 "fix_store_force.h"
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#include "atom.h"
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#include "error.h"
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#include "memory.h"
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#include "respa.h"
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#include "update.h"
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using namespace LAMMPS_NS;
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using namespace FixConst;
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/* ---------------------------------------------------------------------- */
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FixStoreForce::FixStoreForce(LAMMPS *lmp, int narg, char **arg) :
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Fix(lmp, narg, arg),
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foriginal(nullptr)
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{
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if (narg < 3) error->all(FLERR,"Illegal fix store/coord command");
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peratom_flag = 1;
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size_peratom_cols = 3;
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peratom_freq = 1;
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nmax = atom->nmax;
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memory->create(foriginal,nmax,3,"store/force:foriginal");
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array_atom = foriginal;
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// zero the array since dump may access it on timestep 0
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// zero the array since a variable may access it before first run
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int nlocal = atom->nlocal;
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for (int i = 0; i < nlocal; i++)
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foriginal[i][0] = foriginal[i][1] = foriginal[i][2] = 0.0;
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}
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/* ---------------------------------------------------------------------- */
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FixStoreForce::~FixStoreForce()
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{
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memory->destroy(foriginal);
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}
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/* ---------------------------------------------------------------------- */
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int FixStoreForce::setmask()
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{
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int mask = 0;
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mask |= POST_FORCE;
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mask |= POST_FORCE_RESPA;
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mask |= MIN_POST_FORCE;
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return mask;
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}
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/* ---------------------------------------------------------------------- */
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void FixStoreForce::init()
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{
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if (utils::strmatch(update->integrate_style,"^respa"))
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nlevels_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels;
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}
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/* ---------------------------------------------------------------------- */
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void FixStoreForce::setup(int vflag)
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{
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if (utils::strmatch(update->integrate_style,"^verlet"))
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post_force(vflag);
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else {
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(dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(nlevels_respa-1);
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post_force_respa(vflag,nlevels_respa-1,0);
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(dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(nlevels_respa-1);
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}
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}
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/* ---------------------------------------------------------------------- */
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void FixStoreForce::min_setup(int vflag)
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{
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post_force(vflag);
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}
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/* ---------------------------------------------------------------------- */
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void FixStoreForce::post_force(int /*vflag*/)
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{
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if (atom->nmax > nmax) {
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nmax = atom->nmax;
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memory->destroy(foriginal);
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memory->create(foriginal,nmax,3,"store/force:foriginal");
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array_atom = foriginal;
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}
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double **f = atom->f;
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int *mask = atom->mask;
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int nlocal = atom->nlocal;
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for (int i = 0; i < nlocal; i++)
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if (mask[i] & groupbit) {
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foriginal[i][0] = f[i][0];
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foriginal[i][1] = f[i][1];
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foriginal[i][2] = f[i][2];
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} else foriginal[i][0] = foriginal[i][1] = foriginal[i][2] = 0.0;
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}
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/* ---------------------------------------------------------------------- */
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void FixStoreForce::post_force_respa(int vflag, int ilevel, int /*iloop*/)
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{
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if (ilevel == nlevels_respa-1) post_force(vflag);
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}
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/* ---------------------------------------------------------------------- */
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void FixStoreForce::min_post_force(int vflag)
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{
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post_force(vflag);
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}
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/* ----------------------------------------------------------------------
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memory usage of local atom-based array
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------------------------------------------------------------------------- */
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double FixStoreForce::memory_usage()
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{
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double bytes = (double)atom->nmax*3 * sizeof(double);
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return bytes;
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}
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