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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2190 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2008-10-22 15:52:45 +00:00
parent 0c0d735986
commit 467193795e
4 changed files with 41 additions and 15 deletions
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4
src/fix_npt_sphere.cpp
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@ -157,7 +157,7 @@ void FixNPTSphere::initial_integrate(int vflag)
int ntypes = atom->ntypes;
double **shape = atom->shape;
for (int i = 1; i <= ntypes; i++)
dttype[i] = dtfrotate / (0.25*shape[i][0]*shape[i][0]*mass[i]);
dttype[i] = dtfrotate / (shape[i][0]*shape[i][0]*mass[i]);
// update angular momentum by 1/2 step
// update quaternion a full step via Richardson iteration
@ -206,7 +206,7 @@ void FixNPTSphere::final_integrate()
int ntypes = atom->ntypes;
double **shape = atom->shape;
for (int i = 1; i <= ntypes; i++)
dttype[i] = dtfrotate / (0.25*shape[i][0]*shape[i][0]*mass[i]);
dttype[i] = dtfrotate / (shape[i][0]*shape[i][0]*mass[i]);
if (which == NOBIAS) {
for (i = 0; i < nlocal; i++) {

4
src/fix_nve_sphere.cpp
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@ -131,7 +131,7 @@ void FixNVESphere::initial_integrate(int vflag)
double **shape = atom->shape;
int ntypes = atom->ntypes;
for (int i = 1; i <= ntypes; i++)
dttype[i] = dtfrotate / (0.25*shape[i][0]*shape[i][0]*mass[i]);
dttype[i] = dtfrotate / (shape[i][0]*shape[i][0]*mass[i]);
}
// update v,x,omega for all particles
@ -225,7 +225,7 @@ void FixNVESphere::final_integrate()
double **shape = atom->shape;
int ntypes = atom->ntypes;
for (int i = 1; i <= ntypes; i++)
dttype[i] = dtfrotate / (0.25*shape[i][0]*shape[i][0]*mass[i]);
dttype[i] = dtfrotate / (shape[i][0]*shape[i][0]*mass[i]);
}
if (mass) {

4
src/fix_nvt_sphere.cpp
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@ -102,7 +102,7 @@ void FixNVTSphere::initial_integrate(int vflag)
int ntypes = atom->ntypes;
double **shape = atom->shape;
for (int i = 1; i <= ntypes; i++)
dttype[i] = dtfrotate / (0.25*shape[i][0]*shape[i][0]*mass[i]);
dttype[i] = dtfrotate / (shape[i][0]*shape[i][0]*mass[i]);
if (which == NOBIAS) {
for (int i = 0; i < nlocal; i++) {
@ -173,7 +173,7 @@ void FixNVTSphere::final_integrate()
int ntypes = atom->ntypes;
double **shape = atom->shape;
for (int i = 1; i <= ntypes; i++)
dttype[i] = dtfrotate / (0.25*shape[i][0]*shape[i][0]*mass[i]);
dttype[i] = dtfrotate / (shape[i][0]*shape[i][0]*mass[i]);
if (which == NOBIAS) {
for (int i = 0; i < nlocal; i++) {

32
src/pair.cpp
View File

@ -699,10 +699,11 @@ void Pair::virial_compute()
{
double **x = atom->x;
double **f = atom->f;
// sum over force on all particles including ghosts
if (neighbor->includegroup == 0) {
int nall = atom->nlocal + atom->nghost;
// sum over own & ghost atoms
for (int i = 0; i < nall; i++) {
virial[0] += f[i][0]*x[i][0];
virial[1] += f[i][1]*x[i][1];
@ -711,6 +712,31 @@ void Pair::virial_compute()
virial[4] += f[i][2]*x[i][0];
virial[5] += f[i][2]*x[i][1];
}
// neighbor includegroup flag is set
// sum over force on initial nfirst particles and ghosts
} else {
int nall = atom->nfirst;
for (int i = 0; i < nall; i++) {
virial[0] += f[i][0]*x[i][0];
virial[1] += f[i][1]*x[i][1];
virial[2] += f[i][2]*x[i][2];
virial[3] += f[i][1]*x[i][0];
virial[4] += f[i][2]*x[i][0];
virial[5] += f[i][2]*x[i][1];
}
nall = atom->nlocal + atom->nghost;
for (int i = atom->nlocal; i < nall; i++) {
virial[0] += f[i][0]*x[i][0];
virial[1] += f[i][1]*x[i][1];
virial[2] += f[i][2]*x[i][2];
virial[3] += f[i][1]*x[i][0];
virial[4] += f[i][2]*x[i][0];
virial[5] += f[i][2]*x[i][1];
}
}
}
/* ----------------------------------------------------------------------