132 lines
4.2 KiB
C++
132 lines
4.2 KiB
C++
// clang-format off
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/* ----------------------------------------------------------------------
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*
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* *** Smooth Mach Dynamics ***
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*
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* This file is part of the MACHDYN package for LAMMPS.
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* Copyright (2014) Georg C. Ganzenmueller, georg.ganzenmueller@emi.fhg.de
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* Fraunhofer Ernst-Mach Institute for High-Speed Dynamics, EMI,
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* Eckerstrasse 4, D-79104 Freiburg i.Br, Germany.
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*
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* ----------------------------------------------------------------------- */
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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 "compute_smd_vol.h"
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#include <cstring>
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#include "atom.h"
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#include "update.h"
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#include "modify.h"
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#include "comm.h"
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#include "memory.h"
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#include "error.h"
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using namespace LAMMPS_NS;
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/* ---------------------------------------------------------------------- */
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ComputeSMDVol::ComputeSMDVol(LAMMPS *lmp, int narg, char **arg) :
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Compute(lmp, narg, arg) {
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if (narg != 3)
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error->all(FLERR, "Illegal compute smd/volume command");
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if (atom->vfrac_flag != 1)
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error->all(FLERR, "compute smd/volume command requires atom_style with density (e.g. smd)");
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scalar_flag = 1;
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peratom_flag = 1;
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size_peratom_cols = 0;
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nmax = 0;
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volVector = nullptr;
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}
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/* ---------------------------------------------------------------------- */
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ComputeSMDVol::~ComputeSMDVol() {
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memory->sfree(volVector);
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}
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/* ---------------------------------------------------------------------- */
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void ComputeSMDVol::init() {
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int count = 0;
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for (int i = 0; i < modify->ncompute; i++)
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if (strcmp(modify->compute[i]->style, "smd/volume") == 0)
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count++;
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if (count > 1 && comm->me == 0)
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error->warning(FLERR, "More than one compute smd/volume");
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}
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/* ---------------------------------------------------------------------- */
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void ComputeSMDVol::compute_peratom() {
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invoked_peratom = update->ntimestep;
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// grow volVector array if necessary
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if (atom->nmax > nmax) {
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memory->sfree(volVector);
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nmax = atom->nmax;
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volVector = (double *) memory->smalloc(nmax * sizeof(double), "atom:volVector");
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vector_atom = volVector;
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}
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double *vfrac = atom->vfrac;
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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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volVector[i] = vfrac[i];
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} else {
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volVector[i] = 0.0;
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}
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}
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}
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/* ---------------------------------------------------------------------- */
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double ComputeSMDVol::compute_scalar() {
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invoked_scalar = update->ntimestep;
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double *vfrac = atom->vfrac;
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int *mask = atom->mask;
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int nlocal = atom->nlocal;
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double this_proc_sum_volumes = 0.0;
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for (int i = 0; i < nlocal; i++) {
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if (mask[i] & groupbit) {
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this_proc_sum_volumes += vfrac[i];
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}
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}
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//printf("this_proc_sum_volumes = %g\n", this_proc_sum_volumes);
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MPI_Allreduce(&this_proc_sum_volumes, &scalar, 1, MPI_DOUBLE, MPI_SUM, world);
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//if (comm->me == 0) printf("global sum_volumes = %g\n", scalar);
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return scalar;
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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 ComputeSMDVol::memory_usage() {
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double bytes = (double)nmax * sizeof(double);
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return bytes;
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}
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