167 lines
4.4 KiB
C++
167 lines
4.4 KiB
C++
/* ----------------------------------------------------------------------
|
|
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
|
|
http://lammps.sandia.gov, Sandia National Laboratories
|
|
Steve Plimpton, sjplimp@sandia.gov
|
|
|
|
Copyright (2003) Sandia Corporation. Under the terms of Contract
|
|
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
|
|
certain rights in this software. This software is distributed under
|
|
the GNU General Public License.
|
|
|
|
See the README file in the top-level LAMMPS directory.
|
|
------------------------------------------------------------------------- */
|
|
|
|
/* ----------------------------------------------------------------------
|
|
Contributing author: Andres Jaramillo-Botero (Caltech)
|
|
------------------------------------------------------------------------- */
|
|
|
|
#include "mpi.h"
|
|
#include "math.h"
|
|
#include "string.h"
|
|
#include "compute_temp_eff.h"
|
|
#include "atom.h"
|
|
#include "update.h"
|
|
#include "force.h"
|
|
#include "domain.h"
|
|
#include "modify.h"
|
|
#include "fix.h"
|
|
#include "group.h"
|
|
#include "error.h"
|
|
|
|
using namespace LAMMPS_NS;
|
|
|
|
/* ---------------------------------------------------------------------- */
|
|
|
|
ComputeTempEff::ComputeTempEff(LAMMPS *lmp, int narg, char **arg) :
|
|
Compute(lmp, narg, arg)
|
|
{
|
|
if (!atom->electron_flag)
|
|
error->all(FLERR,"Compute temp/eff requires atom style electron");
|
|
|
|
scalar_flag = vector_flag = 1;
|
|
size_vector = 6;
|
|
extscalar = 0;
|
|
extvector = 1;
|
|
tempflag = 1;
|
|
|
|
vector = new double[size_vector];
|
|
}
|
|
|
|
/* ---------------------------------------------------------------------- */
|
|
|
|
ComputeTempEff::~ComputeTempEff()
|
|
{
|
|
delete [] vector;
|
|
}
|
|
|
|
/* ---------------------------------------------------------------------- */
|
|
|
|
void ComputeTempEff::init()
|
|
{
|
|
fix_dof = 0;
|
|
for (int i = 0; i < modify->nfix; i++)
|
|
fix_dof += modify->fix[i]->dof(igroup);
|
|
dof_compute();
|
|
}
|
|
|
|
/* ---------------------------------------------------------------------- */
|
|
|
|
void ComputeTempEff::dof_compute()
|
|
{
|
|
double natoms = group->count(igroup);
|
|
dof = domain->dimension * natoms;
|
|
dof -= extra_dof + fix_dof;
|
|
|
|
int *spin = atom->spin;
|
|
int *mask = atom->mask;
|
|
int nlocal = atom->nlocal;
|
|
|
|
int one = 0;
|
|
for (int i = 0; i < nlocal; i++)
|
|
if (mask[i] & groupbit) {
|
|
if (fabs(spin[i])==1) one++;
|
|
}
|
|
int nelectrons;
|
|
MPI_Allreduce(&one,&nelectrons,1,MPI_INT,MPI_SUM,world);
|
|
|
|
// Assume 3/2 k T per nucleus
|
|
|
|
dof -= domain->dimension * nelectrons;
|
|
|
|
if (dof > 0.0) tfactor = force->mvv2e / (dof * force->boltz);
|
|
else tfactor = 0.0;
|
|
}
|
|
|
|
/* ---------------------------------------------------------------------- */
|
|
|
|
double ComputeTempEff::compute_scalar()
|
|
{
|
|
invoked_scalar = update->ntimestep;
|
|
|
|
double **v = atom->v;
|
|
double *ervel = atom->ervel;
|
|
double *mass = atom->mass;
|
|
int *spin = atom->spin;
|
|
int *type = atom->type;
|
|
int *mask = atom->mask;
|
|
int nlocal = atom->nlocal;
|
|
double mefactor = domain->dimension/4.0;
|
|
|
|
double t = 0.0;
|
|
|
|
if (mass) {
|
|
for (int i = 0; i < nlocal; i++) {
|
|
if (mask[i] & groupbit) {
|
|
t += (v[i][0]*v[i][0] + v[i][1]*v[i][1] + v[i][2]*v[i][2]) *
|
|
mass[type[i]];
|
|
if (fabs(spin[i])==1) t += mefactor*mass[type[i]]*ervel[i]*ervel[i];
|
|
}
|
|
}
|
|
}
|
|
|
|
MPI_Allreduce(&t,&scalar,1,MPI_DOUBLE,MPI_SUM,world);
|
|
if (dynamic) dof_compute();
|
|
scalar *= tfactor;
|
|
return scalar;
|
|
}
|
|
|
|
/* ---------------------------------------------------------------------- */
|
|
|
|
void ComputeTempEff::compute_vector()
|
|
{
|
|
int i;
|
|
|
|
invoked_vector = update->ntimestep;
|
|
|
|
double **v = atom->v;
|
|
double *ervel = atom->ervel;
|
|
double *mass = atom->mass;
|
|
int *spin = atom->spin;
|
|
int *type = atom->type;
|
|
int *mask = atom->mask;
|
|
int nlocal = atom->nlocal;
|
|
double mefactor = domain->dimension/4.0;
|
|
|
|
double massone,t[6];
|
|
for (i = 0; i < 6; i++) t[i] = 0.0;
|
|
|
|
for (i = 0; i < nlocal; i++)
|
|
if (mask[i] & groupbit) {
|
|
massone = mass[type[i]];
|
|
t[0] += massone * v[i][0]*v[i][0];
|
|
t[1] += massone * v[i][1]*v[i][1];
|
|
t[2] += massone * v[i][2]*v[i][2];
|
|
t[3] += massone * v[i][0]*v[i][1];
|
|
t[4] += massone * v[i][0]*v[i][2];
|
|
t[5] += massone * v[i][1]*v[i][2];
|
|
if (fabs(spin[i])==1) {
|
|
t[0] += mefactor*massone*ervel[i]*ervel[i];
|
|
t[1] += mefactor*massone*ervel[i]*ervel[i];
|
|
t[2] += mefactor*massone*ervel[i]*ervel[i];
|
|
}
|
|
}
|
|
|
|
MPI_Allreduce(t,vector,6,MPI_DOUBLE,MPI_SUM,world);
|
|
for (i = 0; i < 6; i++) vector[i] *= force->mvv2e;
|
|
}
|