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lammps/src/USER-SMD/compute_smd_vol.cpp
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compute_smd_vol.cpp
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/* ----------------------------------------------------------------------
*
* *** Smooth Mach Dynamics ***
*
* This file is part of the USER-SMD package for LAMMPS.
* Copyright (2014) Georg C. Ganzenmueller, georg.ganzenmueller@emi.fhg.de
* Fraunhofer Ernst-Mach Institute for High-Speed Dynamics, EMI,
* Eckerstrasse 4, D-79104 Freiburg i.Br, Germany.
*
* ----------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
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 <string.h>
#include "compute_smd_vol.h"
#include "atom.h"
#include "update.h"
#include "modify.h"
#include "comm.h"
#include "force.h"
#include "memory.h"
#include "error.h"
using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */
ComputeSMDVol::ComputeSMDVol(LAMMPS *lmp, int narg, char **arg) :
Compute(lmp, narg, arg) {
if (narg != 3)
error->all(FLERR, "Illegal compute smd/volume command");
if (atom->vfrac_flag != 1)
error->all(FLERR, "compute smd/volume command requires atom_style with density (e.g. smd)");
scalar_flag = 1;
peratom_flag = 1;
size_peratom_cols = 0;
nmax = 0;
volVector = NULL;
}
/* ---------------------------------------------------------------------- */
ComputeSMDVol::~ComputeSMDVol() {
memory->sfree(volVector);
}
/* ---------------------------------------------------------------------- */
void ComputeSMDVol::init() {
int count = 0;
for (int i = 0; i < modify->ncompute; i++)
if (strcmp(modify->compute[i]->style, "smd/volume") == 0)
count++;
if (count > 1 && comm->me == 0)
error->warning(FLERR, "More than one compute smd/volume");
}
/* ---------------------------------------------------------------------- */
void ComputeSMDVol::compute_peratom() {
invoked_peratom = update->ntimestep;
// grow volVector array if necessary
if (atom->nmax > nmax) {
memory->sfree(volVector);
nmax = atom->nmax;
volVector = (double *) memory->smalloc(nmax * sizeof(double), "atom:volVector");
vector_atom = volVector;
}
double *vfrac = atom->vfrac;
int *mask = atom->mask;
int nlocal = atom->nlocal;
for (int i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) {
volVector[i] = vfrac[i];
} else {
volVector[i] = 0.0;
}
}
}
/* ---------------------------------------------------------------------- */
double ComputeSMDVol::compute_scalar() {
invoked_scalar = update->ntimestep;
double *vfrac = atom->vfrac;
int *mask = atom->mask;
int nlocal = atom->nlocal;
double this_proc_sum_volumes = 0.0;
for (int i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) {
this_proc_sum_volumes += vfrac[i];
}
}
//printf("this_proc_sum_volumes = %g\n", this_proc_sum_volumes);
MPI_Allreduce(&this_proc_sum_volumes, &scalar, 1, MPI_DOUBLE, MPI_SUM, world);
//if (comm->me == 0) printf("global sum_volumes = %g\n", scalar);
return scalar;
}
/* ----------------------------------------------------------------------
memory usage of local atom-based array
------------------------------------------------------------------------- */
double ComputeSMDVol::memory_usage() {
double bytes = nmax * sizeof(double);
return bytes;
}
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