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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2384 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2009-01-12 15:13:51 +00:00
parent 05e4956ac9
commit 924361c47b
1 changed files with 26 additions and 11 deletions
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37
src/compute_stress_atom.cpp
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@ -83,6 +83,7 @@ ComputeStressAtom::~ComputeStressAtom()
void ComputeStressAtom::compute_peratom()
{
int i,j;
double onemass;
invoked_peratom = update->ntimestep;
if (update->vflag_atom != invoked_peratom)
@ -191,20 +192,34 @@ void ComputeStressAtom::compute_peratom()
if (keflag) {
double **v = atom->v;
double *mass = atom->mass;
double *rmass = atom->rmass;
int *type = atom->type;
double mvv2e = force->mvv2e;
double rmass;
for (i = 0; i < nlocal; i++)
if (mask[i] & groupbit) {
rmass = mvv2e * mass[type[i]];
stress[i][0] += rmass*v[i][0]*v[i][0];
stress[i][1] += rmass*v[i][1]*v[i][1];
stress[i][2] += rmass*v[i][2]*v[i][2];
stress[i][3] += rmass*v[i][0]*v[i][1];
stress[i][4] += rmass*v[i][0]*v[i][2];
stress[i][5] += rmass*v[i][1]*v[i][2];
}
if (mass) {
for (i = 0; i < nlocal; i++)
if (mask[i] & groupbit) {
onemass = mvv2e * mass[type[i]];
stress[i][0] += onemass*v[i][0]*v[i][0];
stress[i][1] += onemass*v[i][1]*v[i][1];
stress[i][2] += onemass*v[i][2]*v[i][2];
stress[i][3] += onemass*v[i][0]*v[i][1];
stress[i][4] += onemass*v[i][0]*v[i][2];
stress[i][5] += onemass*v[i][1]*v[i][2];
}
} else {
for (i = 0; i < nlocal; i++)
if (mask[i] & groupbit) {
onemass = mvv2e * rmass[i];
stress[i][0] += onemass*v[i][0]*v[i][0];
stress[i][1] += onemass*v[i][1]*v[i][1];
stress[i][2] += onemass*v[i][2]*v[i][2];
stress[i][3] += onemass*v[i][0]*v[i][1];
stress[i][4] += onemass*v[i][0]*v[i][2];
stress[i][5] += onemass*v[i][1]*v[i][2];
}
}
}
// convert to pressure units (actually stress/volume = -pressure)