147 lines
4.2 KiB
C++
147 lines
4.2 KiB
C++
/* ----------------------------------------------------------------------
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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 "compute_vcm_chunk.h"
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#include "atom.h"
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#include "compute_chunk_atom.h"
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#include "error.h"
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#include "memory.h"
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using namespace LAMMPS_NS;
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enum { ONCE, NFREQ, EVERY };
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/* ---------------------------------------------------------------------- */
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ComputeVCMChunk::ComputeVCMChunk(LAMMPS *lmp, int narg, char **arg) :
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ComputeChunk(lmp, narg, arg), massproc(nullptr), masstotal(nullptr), vcm(nullptr),
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vcmall(nullptr)
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{
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if (narg != 4) error->all(FLERR, "Illegal compute vcm/chunk command");
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array_flag = 1;
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size_array_cols = 3;
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size_array_rows = 0;
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size_array_rows_variable = 1;
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extarray = 0;
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ComputeVCMChunk::init();
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ComputeVCMChunk::allocate();
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}
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/* ---------------------------------------------------------------------- */
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ComputeVCMChunk::~ComputeVCMChunk()
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{
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memory->destroy(massproc);
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memory->destroy(masstotal);
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memory->destroy(vcm);
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memory->destroy(vcmall);
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}
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/* ---------------------------------------------------------------------- */
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void ComputeVCMChunk::setup()
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{
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// one-time calculation of per-chunk mass
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// done in setup, so that ComputeChunkAtom::setup() is already called
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if (firstflag && cchunk->idsflag == ONCE) {
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compute_array();
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firstflag = massneed = 0;
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}
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}
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/* ---------------------------------------------------------------------- */
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void ComputeVCMChunk::compute_array()
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{
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int index;
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double massone;
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ComputeChunk::compute_array();
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int *ichunk = cchunk->ichunk;
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// zero local per-chunk values
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for (int i = 0; i < nchunk; i++) vcm[i][0] = vcm[i][1] = vcm[i][2] = 0.0;
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if (massneed)
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for (int i = 0; i < nchunk; i++) massproc[i] = 0.0;
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// compute VCM for each chunk
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double **v = atom->v;
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int *mask = atom->mask;
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int *type = atom->type;
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double *mass = atom->mass;
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double *rmass = atom->rmass;
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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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index = ichunk[i] - 1;
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if (index < 0) continue;
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if (rmass)
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massone = rmass[i];
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else
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massone = mass[type[i]];
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vcm[index][0] += v[i][0] * massone;
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vcm[index][1] += v[i][1] * massone;
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vcm[index][2] += v[i][2] * massone;
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if (massneed) massproc[index] += massone;
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}
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MPI_Allreduce(&vcm[0][0], &vcmall[0][0], 3 * nchunk, MPI_DOUBLE, MPI_SUM, world);
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if (massneed) MPI_Allreduce(massproc, masstotal, nchunk, MPI_DOUBLE, MPI_SUM, world);
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for (int i = 0; i < nchunk; i++) {
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if (masstotal[i] > 0.0) {
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vcmall[i][0] /= masstotal[i];
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vcmall[i][1] /= masstotal[i];
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vcmall[i][2] /= masstotal[i];
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} else
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vcmall[i][0] = vcmall[i][1] = vcmall[i][2] = 0.0;
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}
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}
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/* ----------------------------------------------------------------------
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free and reallocate per-chunk arrays
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------------------------------------------------------------------------- */
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void ComputeVCMChunk::allocate()
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{
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ComputeChunk::allocate();
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memory->destroy(massproc);
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memory->destroy(masstotal);
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memory->destroy(vcm);
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memory->destroy(vcmall);
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maxchunk = nchunk;
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memory->create(massproc, maxchunk, "vcm/chunk:massproc");
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memory->create(masstotal, maxchunk, "vcm/chunk:masstotal");
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memory->create(vcm, maxchunk, 3, "vcm/chunk:vcm");
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memory->create(vcmall, maxchunk, 3, "vcm/chunk:vcmall");
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array = vcmall;
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}
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/* ----------------------------------------------------------------------
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memory usage of local data
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------------------------------------------------------------------------- */
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double ComputeVCMChunk::memory_usage()
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{
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double bytes = (double) maxchunk * 2 * sizeof(double) + ComputeChunk::memory_usage();
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bytes += (double) maxchunk * 2 * 3 * sizeof(double);
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return bytes;
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}
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