151 lines
4.3 KiB
C++
151 lines
4.3 KiB
C++
/* ----------------------------------------------------------------------
|
|
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
|
|
https://www.lammps.org/, Sandia National Laboratories
|
|
LAMMPS development team: developers@lammps.org
|
|
|
|
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.
|
|
------------------------------------------------------------------------- */
|
|
|
|
#include "compute_com_chunk.h"
|
|
|
|
#include "atom.h"
|
|
#include "compute_chunk_atom.h"
|
|
#include "domain.h"
|
|
#include "error.h"
|
|
#include "memory.h"
|
|
|
|
using namespace LAMMPS_NS;
|
|
|
|
enum { ONCE, NFREQ, EVERY };
|
|
|
|
/* ---------------------------------------------------------------------- */
|
|
|
|
ComputeCOMChunk::ComputeCOMChunk(LAMMPS *lmp, int narg, char **arg) :
|
|
ComputeChunk(lmp, narg, arg), masstotal(nullptr), massproc(nullptr), com(nullptr),
|
|
comall(nullptr)
|
|
{
|
|
if (narg != 4) error->all(FLERR, "Illegal compute com/chunk command");
|
|
|
|
array_flag = 1;
|
|
size_array_cols = 3;
|
|
size_array_rows = 0;
|
|
size_array_rows_variable = 1;
|
|
extarray = 0;
|
|
|
|
ComputeCOMChunk::init();
|
|
ComputeCOMChunk::allocate();
|
|
}
|
|
|
|
/* ---------------------------------------------------------------------- */
|
|
|
|
ComputeCOMChunk::~ComputeCOMChunk()
|
|
{
|
|
memory->destroy(massproc);
|
|
memory->destroy(masstotal);
|
|
memory->destroy(com);
|
|
memory->destroy(comall);
|
|
}
|
|
|
|
/* ---------------------------------------------------------------------- */
|
|
|
|
void ComputeCOMChunk::setup()
|
|
{
|
|
// one-time calculation of per-chunk mass
|
|
// done in setup, so that ComputeChunkAtom::setup() is already called
|
|
|
|
if (firstflag && cchunk->idsflag == ONCE) {
|
|
compute_array();
|
|
firstflag = massneed = 0;
|
|
}
|
|
}
|
|
|
|
/* ---------------------------------------------------------------------- */
|
|
|
|
void ComputeCOMChunk::compute_array()
|
|
{
|
|
int index;
|
|
double massone;
|
|
double unwrap[3];
|
|
|
|
ComputeChunk::compute_array();
|
|
int *ichunk = cchunk->ichunk;
|
|
|
|
// zero local per-chunk values
|
|
|
|
for (int i = 0; i < nchunk; i++) com[i][0] = com[i][1] = com[i][2] = 0.0;
|
|
if (massneed)
|
|
for (int i = 0; i < nchunk; i++) massproc[i] = 0.0;
|
|
|
|
// compute COM for each chunk
|
|
|
|
double **x = atom->x;
|
|
int *mask = atom->mask;
|
|
int *type = atom->type;
|
|
imageint *image = atom->image;
|
|
double *mass = atom->mass;
|
|
double *rmass = atom->rmass;
|
|
int nlocal = atom->nlocal;
|
|
|
|
for (int i = 0; i < nlocal; i++)
|
|
if (mask[i] & groupbit) {
|
|
index = ichunk[i] - 1;
|
|
if (index < 0) continue;
|
|
if (rmass)
|
|
massone = rmass[i];
|
|
else
|
|
massone = mass[type[i]];
|
|
domain->unmap(x[i], image[i], unwrap);
|
|
com[index][0] += unwrap[0] * massone;
|
|
com[index][1] += unwrap[1] * massone;
|
|
com[index][2] += unwrap[2] * massone;
|
|
if (massneed) massproc[index] += massone;
|
|
}
|
|
|
|
MPI_Allreduce(&com[0][0], &comall[0][0], 3 * nchunk, MPI_DOUBLE, MPI_SUM, world);
|
|
if (massneed) MPI_Allreduce(massproc, masstotal, nchunk, MPI_DOUBLE, MPI_SUM, world);
|
|
|
|
for (int i = 0; i < nchunk; i++) {
|
|
if (masstotal[i] > 0.0) {
|
|
comall[i][0] /= masstotal[i];
|
|
comall[i][1] /= masstotal[i];
|
|
comall[i][2] /= masstotal[i];
|
|
} else
|
|
comall[i][0] = comall[i][1] = comall[i][2] = 0.0;
|
|
}
|
|
}
|
|
|
|
/* ----------------------------------------------------------------------
|
|
free and reallocate per-chunk arrays
|
|
------------------------------------------------------------------------- */
|
|
|
|
void ComputeCOMChunk::allocate()
|
|
{
|
|
memory->destroy(massproc);
|
|
memory->destroy(masstotal);
|
|
memory->destroy(com);
|
|
memory->destroy(comall);
|
|
maxchunk = nchunk;
|
|
memory->create(massproc, maxchunk, "com/chunk:massproc");
|
|
memory->create(masstotal, maxchunk, "com/chunk:masstotal");
|
|
memory->create(com, maxchunk, 3, "com/chunk:com");
|
|
memory->create(comall, maxchunk, 3, "com/chunk:comall");
|
|
array = comall;
|
|
}
|
|
|
|
/* ----------------------------------------------------------------------
|
|
memory usage of local data
|
|
------------------------------------------------------------------------- */
|
|
|
|
double ComputeCOMChunk::memory_usage()
|
|
{
|
|
double bytes = ComputeChunk::memory_usage();
|
|
bytes += (bigint) maxchunk * 2 * sizeof(double);
|
|
bytes += (double) maxchunk * 2 * 3 * sizeof(double);
|
|
return bytes;
|
|
}
|