ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@26 f3b2605a-c512-4ea7-a41b-209d697bcdaa

Browse Source
This commit is contained in:
sjplimp
2006-09-27 19:51:33 +00:00
parent 3422cb245c
commit 222c95507e
536 changed files with 108384 additions and 0 deletions
Download Patch File Download Diff File Expand all files Collapse all files

92
src/temp_partial.cpp Normal file
View File

@ -0,0 +1,92 @@
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
www.cs.sandia.gov/~sjplimp/lammps.html
Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories
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.
------------------------------------------------------------------------- */
#include "mpi.h"
#include "stdlib.h"
#include "temp_partial.h"
#include "atom.h"
#include "force.h"
#include "group.h"
#include "error.h"
/* ---------------------------------------------------------------------- */
TempPartial::TempPartial(int narg, char **arg) : Temperature(narg, arg)
{
xflag = atoi(arg[3]);
yflag = atoi(arg[4]);
zflag = atoi(arg[5]);
}
/* ---------------------------------------------------------------------- */
void TempPartial::init()
{
count_atoms();
count_fix();
dof = (xflag+yflag+zflag) * ncount;
dof -= extra_dof + fix_dof;
if (ncount > 0) tfactor = force->mvv2e / (dof * force->boltz);
else tfactor = 0.0;
}
/* ---------------------------------------------------------------------- */
double TempPartial::compute()
{
double **v = atom->v;
double *mass = atom->mass;
int *type = atom->type;
int *mask = atom->mask;
int nlocal = atom->nlocal;
double t = 0.0;
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit)
t += (xflag*v[i][0]*v[i][0] + yflag*v[i][1]*v[i][1] +
zflag*v[i][2]*v[i][2]) * mass[type[i]];
MPI_Allreduce(&t,&t_total,1,MPI_DOUBLE,MPI_SUM,world);
t_total *= tfactor;
return t_total;
}
/* ---------------------------------------------------------------------- */
void TempPartial::tensor()
{
int i;
double **v = atom->v;
double *mass = atom->mass;
int *type = atom->type;
int *mask = atom->mask;
int nlocal = atom->nlocal;
double rmass,t[6];
for (i = 0; i < 6; i++) t[i] = 0.0;
for (i = 0; i < nlocal; i++)
if (mask[i] & groupbit) {
rmass = mass[type[i]];
t[0] += rmass * xflag*v[i][0]*v[i][0];
t[1] += rmass * yflag*v[i][1]*v[i][1];
t[2] += rmass * zflag*v[i][2]*v[i][2];
t[3] += rmass * xflag*yflag*v[i][0]*v[i][1];
t[4] += rmass * xflag*zflag*v[i][0]*v[i][2];
t[5] += rmass * yflag*zflag*v[i][1]*v[i][2];
}
MPI_Allreduce(&t,&ke_tensor,6,MPI_DOUBLE,MPI_SUM,world);
for (i = 0; i < 6; i++) ke_tensor[i] *= force->mvv2e;
}