128 lines
3.5 KiB
C++
128 lines
3.5 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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#include "string.h"
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#include "compute_etotal_atom.h"
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#include "atom.h"
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#include "modify.h"
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#include "force.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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ComputeEtotalAtom::ComputeEtotalAtom(LAMMPS *lmp, int narg, char **arg) :
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Compute(lmp, narg, arg)
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{
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if (narg != 4) error->all("Illegal compute etotal/atom command");
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// store epair ID used by energy computation
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int n = strlen(arg[3]) + 1;
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id_pre = new char[n];
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strcpy(id_pre,arg[3]);
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peratom_flag = 1;
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size_peratom = 0;
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nmax = 0;
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etotal = NULL;
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}
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/* ---------------------------------------------------------------------- */
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ComputeEtotalAtom::~ComputeEtotalAtom()
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{
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delete [] id_pre;
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memory->sfree(etotal);
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}
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/* ---------------------------------------------------------------------- */
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void ComputeEtotalAtom::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,"etotal/atom") == 0) count++;
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if (count > 1 && comm->me == 0)
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error->warning("More than one compute etotal/atom");
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// set epair Compute used by this compute
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int icompute = modify->find_compute(id_pre);
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if (icompute < 0)
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error->all("Could not find compute etotal/atom pre-compute ID");
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compute_epair = modify->compute[icompute];
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if (groupbit != compute_epair->groupbit && comm->me == 0)
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error->warning("Group for compute etotal and its epair are not the same");
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}
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/* ---------------------------------------------------------------------- */
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void ComputeEtotalAtom::compute_peratom()
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{
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// grow etotal array if necessary
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if (atom->nlocal > nmax) {
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memory->sfree(etotal);
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nmax = atom->nmax;
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etotal = (double *)
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memory->smalloc(nmax*sizeof(double),"compute/etotal/atom:etotal");
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scalar_atom = etotal;
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}
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// compute total energy for each atom in group
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double *epair = compute_epair->scalar_atom;
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double mvv2e = force->mvv2e;
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double **v = atom->v;
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double *mass = atom->mass;
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double *rmass = atom->rmass;
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int *mask = atom->mask;
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int *type = atom->type;
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int nlocal = atom->nlocal;
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double ke;
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if (mass)
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for (int i = 0; i < nlocal; i++) {
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if (mask[i] & groupbit) {
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ke = 0.5 * mvv2e * mass[type[i]] *
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(v[i][0]*v[i][0] + v[i][1]*v[i][1] + v[i][2]*v[i][2]);
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etotal[i] = ke + epair[i];
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}
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}
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else
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for (int i = 0; i < nlocal; i++) {
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if (mask[i] & groupbit) {
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ke = 0.5 * mvv2e * rmass[i] *
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(v[i][0]*v[i][0] + v[i][1]*v[i][1] + v[i][2]*v[i][2]);
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etotal[i] = ke + epair[i];
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}
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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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int ComputeEtotalAtom::memory_usage()
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{
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int bytes = nmax * sizeof(double);
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return bytes;
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}
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