118 lines
3.4 KiB
C++
118 lines
3.4 KiB
C++
/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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www.cs.sandia.gov/~sjplimp/lammps.html
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Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories
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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 "mpi.h"
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#include "string.h"
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#include "temp_region.h"
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#include "atom.h"
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#include "force.h"
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#include "domain.h"
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#include "region.h"
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#include "error.h"
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/* ---------------------------------------------------------------------- */
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TempRegion::TempRegion(int narg, char **arg) : Temperature(narg, arg)
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{
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options(narg-4,&arg[4]);
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for (iregion = 0; iregion < domain->nregion; iregion++)
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if (strcmp(arg[3],domain->regions[iregion]->id) == 0) break;
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if (iregion == domain->nregion)
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error->all("Temperature region ID does not exist");
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}
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/* ---------------------------------------------------------------------- */
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void TempRegion::init()
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{
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dof = 0;
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}
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/* ---------------------------------------------------------------------- */
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double TempRegion::compute()
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{
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double **x = atom->x;
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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 *type = atom->type;
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int *mask = atom->mask;
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int nlocal = atom->nlocal;
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int count = 0;
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double t = 0.0;
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if (atom->mass_require) {
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for (int i = 0; i < nlocal; i++)
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if (mask[i] & groupbit &&
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domain->regions[iregion]->match(x[i][0],x[i][1],x[i][2])) {
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count++;
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t += (v[i][0]*v[i][0] + v[i][1]*v[i][1] + v[i][2]*v[i][2]) *
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mass[type[i]];
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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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domain->regions[iregion]->match(x[i][0],x[i][1],x[i][2])) {
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count++;
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t += (v[i][0]*v[i][0] + v[i][1]*v[i][1] + v[i][2]*v[i][2]) * rmass[i];
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}
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}
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double tarray[2],tarray_all[2];
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tarray[0] = count;
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tarray[1] = t;
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MPI_Allreduce(tarray,tarray_all,2,MPI_DOUBLE,MPI_SUM,world);
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dof = force->dimension * tarray_all[0] - extra_dof;
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if (dof > 0) t_total = force->mvv2e * tarray_all[1] / (dof * force->boltz);
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else t_total = 0.0;
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return t_total;
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}
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/* ---------------------------------------------------------------------- */
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void TempRegion::tensor()
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{
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int i;
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double **x = atom->x;
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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 *type = atom->type;
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int *mask = atom->mask;
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int nlocal = atom->nlocal;
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int mass_require = atom->mass_require;
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double massone,t[6];
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for (i = 0; i < 6; i++) t[i] = 0.0;
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for (i = 0; i < nlocal; i++)
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if (mask[i] & groupbit &&
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domain->regions[iregion]->match(x[i][0],x[i][1],x[i][2])) {
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if (mass_require) massone = mass[type[i]];
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else massone = rmass[i];
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t[0] += massone * v[i][0]*v[i][0];
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t[1] += massone * v[i][1]*v[i][1];
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t[2] += massone * v[i][2]*v[i][2];
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t[3] += massone * v[i][0]*v[i][1];
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t[4] += massone * v[i][0]*v[i][2];
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t[5] += massone * v[i][1]*v[i][2];
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}
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MPI_Allreduce(&t,&ke_tensor,6,MPI_DOUBLE,MPI_SUM,world);
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for (i = 0; i < 6; i++) ke_tensor[i] *= force->mvv2e;
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}
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