126 lines
3.6 KiB
C++
126 lines
3.6 KiB
C++
/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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http://lammps.sandia.gov, 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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/* ----------------------------------------------------------------------
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Contributing author: Mike Parks (SNL)
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------------------------------------------------------------------------- */
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#include "compute_damage_atom.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 "fix_peri_neigh.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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ComputeDamageAtom::ComputeDamageAtom(LAMMPS *lmp, int narg, char **arg) :
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Compute(lmp, narg, arg), damage(NULL)
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{
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if (narg != 3) error->all(FLERR,"Illegal compute damage/atom command");
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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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}
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/* ---------------------------------------------------------------------- */
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ComputeDamageAtom::~ComputeDamageAtom()
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{
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memory->destroy(damage);
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}
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/* ---------------------------------------------------------------------- */
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void ComputeDamageAtom::init()
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{
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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,"damage/peri") == 0) count++;
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if (count > 1 && comm->me == 0)
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error->warning(FLERR,"More than one compute damage/atom");
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// find associated PERI_NEIGH fix that must exist
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ifix_peri = modify->find_fix_by_style("PERI_NEIGH");
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if (ifix_peri == -1)
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error->all(FLERR,"Compute damage/atom requires a peridynamic potential");
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}
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/* ---------------------------------------------------------------------- */
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void ComputeDamageAtom::compute_peratom()
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{
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invoked_peratom = update->ntimestep;
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// grow damage array if necessary
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if (atom->nmax > nmax) {
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memory->destroy(damage);
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nmax = atom->nmax;
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memory->create(damage,nmax,"damage/atom:damage");
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vector_atom = damage;
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}
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// compute damage for each atom in group
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int nlocal = atom->nlocal;
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int *mask = atom->mask;
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double *vfrac = atom->vfrac;
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double *vinter = ((FixPeriNeigh *) modify->fix[ifix_peri])->vinter;
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tagint **partner = ((FixPeriNeigh *) modify->fix[ifix_peri])->partner;
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int *npartner = ((FixPeriNeigh *) modify->fix[ifix_peri])->npartner;
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int i,j,jj,jnum;
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double damage_temp;
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for (i = 0; i < nlocal; i++) {
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if (mask[i] & groupbit) {
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jnum = npartner[i];
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damage_temp = 0.0;
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for (jj = 0; jj < jnum; jj++) {
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if (partner[i][jj] == 0) continue;
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// look up local index of this partner particle
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// skip if particle is "lost"
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j = atom->map(partner[i][jj]);
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if (j < 0) continue;
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damage_temp += vfrac[j];
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}
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if (vinter[i] != 0.0) damage[i] = 1.0 - damage_temp/vinter[i];
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else damage[i] = 0.0;
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} else damage[i] = 0.0;
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}
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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 ComputeDamageAtom::memory_usage()
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{
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double bytes = nmax * sizeof(double);
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return bytes;
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}
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