115 lines
3.2 KiB
C++
115 lines
3.2 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 "stdlib.h"
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#include "temp_partial.h"
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#include "atom.h"
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#include "force.h"
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#include "group.h"
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#include "error.h"
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/* ---------------------------------------------------------------------- */
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TempPartial::TempPartial(int narg, char **arg) : Temperature(narg, arg)
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{
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options(narg-6,&arg[6]);
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xflag = atoi(arg[3]);
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yflag = atoi(arg[4]);
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zflag = atoi(arg[5]);
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}
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/* ---------------------------------------------------------------------- */
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void TempPartial::init()
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{
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count_fix();
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recount();
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}
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/* ---------------------------------------------------------------------- */
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void TempPartial::recount()
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{
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double natoms = group->count(igroup);
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dof = (xflag+yflag+zflag) * natoms;
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dof -= extra_dof + fix_dof;
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if (dof > 0) tfactor = force->mvv2e / (dof * force->boltz);
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else tfactor = 0.0;
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}
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/* ---------------------------------------------------------------------- */
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double TempPartial::compute()
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{
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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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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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t += (xflag*v[i][0]*v[i][0] + yflag*v[i][1]*v[i][1] +
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zflag*v[i][2]*v[i][2]) * mass[type[i]];
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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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t += (xflag*v[i][0]*v[i][0] + yflag*v[i][1]*v[i][1] +
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zflag*v[i][2]*v[i][2]) * rmass[i];
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}
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MPI_Allreduce(&t,&t_total,1,MPI_DOUBLE,MPI_SUM,world);
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if (dynamic) recount();
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t_total *= tfactor;
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return t_total;
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}
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/* ---------------------------------------------------------------------- */
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void TempPartial::tensor()
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{
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int i;
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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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if (mass_require) massone = mass[type[i]];
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else massone = rmass[i];
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t[0] += massone * xflag*v[i][0]*v[i][0];
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t[1] += massone * yflag*v[i][1]*v[i][1];
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t[2] += massone * zflag*v[i][2]*v[i][2];
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t[3] += massone * xflag*yflag*v[i][0]*v[i][1];
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t[4] += massone * xflag*zflag*v[i][0]*v[i][2];
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t[5] += massone * yflag*zflag*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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