145 lines
4.1 KiB
C++
145 lines
4.1 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 "compute_temp_dipole.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 "modify.h"
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#include "fix.h"
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#include "error.h"
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using namespace LAMMPS_NS;
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// moment of inertia for a sphere
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#define INERTIA 0.4
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/* ---------------------------------------------------------------------- */
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ComputeTempDipole::ComputeTempDipole(LAMMPS *lmp, int narg, char **arg) :
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Compute(lmp, narg, arg)
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{
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if (narg != 3) error->all("Illegal compute temp/dipole command");
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if (atom->omega == NULL || atom->shape == NULL)
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error->all("Compute temp/dipole requires atom attributes omega, shape");
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scalar_flag = vector_flag = 1;
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size_vector = 6;
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extensive = 0;
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tempflag = 1;
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vector = new double[6];
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inertia = new double[atom->ntypes + 1];
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}
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/* ---------------------------------------------------------------------- */
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ComputeTempDipole::~ComputeTempDipole()
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{
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delete [] vector;
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delete [] inertia;
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}
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/* ---------------------------------------------------------------------- */
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void ComputeTempDipole::init()
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{
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fix_dof = 0;
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for (int i = 0; i < modify->nfix; i++)
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fix_dof += modify->fix[i]->dof(igroup);
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recount();
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// moment of inertia for each particle type
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double *mass = atom->mass;
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double **shape = atom->shape;
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for (int i = 1; i <= atom->ntypes; i++)
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inertia[i] = INERTIA * mass[i] * 0.25*shape[i][0]*shape[i][0];
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}
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/* ---------------------------------------------------------------------- */
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void ComputeTempDipole::recount()
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{
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double natoms = group->count(igroup);
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dof = 2.0 * force->dimension * 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 ComputeTempDipole::compute_scalar()
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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 **omega = atom->omega;
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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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// rotational and translational kinetic energy
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double t = 0.0;
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for (int i = 0; i < nlocal; i++)
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if (mask[i] & groupbit)
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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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+ (omega[i][0] * omega[i][0] + omega[i][1] * omega[i][1] +
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omega[i][2] * omega[i][2]) * inertia[type[i]];
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MPI_Allreduce(&t,&scalar,1,MPI_DOUBLE,MPI_SUM,world);
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if (dynamic) recount();
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scalar *= tfactor;
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return scalar;
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}
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/* ---------------------------------------------------------------------- */
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void ComputeTempDipole::compute_vector()
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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 **omega = atom->omega;
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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 rmass,imass,t[6];
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for (i = 0; i < 6; i++) t[i] = 0.0;
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// rotational and translational kinetic energy
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for (i = 0; i < nlocal; i++)
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if (mask[i] & groupbit) {
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rmass = mass[type[i]];
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imass = inertia[type[i]];
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t[0] += rmass*v[i][0]*v[i][0] + imass*omega[i][0]*omega[i][0];
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t[1] += rmass*v[i][1]*v[i][1] + imass*omega[i][1]*omega[i][1];
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t[2] += rmass*v[i][2]*v[i][2] + imass*omega[i][2]*omega[i][2];
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t[3] += rmass*v[i][0]*v[i][1] + imass*omega[i][0]*omega[i][1];
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t[4] += rmass*v[i][0]*v[i][2] + imass*omega[i][0]*omega[i][2];
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t[5] += rmass*v[i][1]*v[i][2] + imass*omega[i][1]*omega[i][2];
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}
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MPI_Allreduce(&t,&vector,6,MPI_DOUBLE,MPI_SUM,world);
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for (i = 0; i < 6; i++) vector[i] *= force->mvv2e;
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}
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