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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@622 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2007-06-20 13:17:59 +00:00
parent bde732bced
commit aaed6ebc33
131 changed files with 4277 additions and 2222 deletions
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33
src/fix_nvt.cpp
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@ -69,7 +69,9 @@ FixNVT::FixNVT(LAMMPS *lmp, int narg, char **arg) :
char **newarg = new char*[3];
newarg[0] = id_temp;
newarg[1] = group->names[igroup];
newarg[2] = "temp";
if (strcmp(style,"nvt") == 0) newarg[2] = "temp";
else if (strcmp(style,"nvt/asphere") == 0) newarg[2] = "temp/asphere";
else if (strcmp(style,"nvt/deform") == 0) newarg[2] = "temp/deform";
modify->add_compute(3,newarg);
delete [] newarg;
tflag = 1;
@ -245,29 +247,16 @@ void FixNVT::initial_integrate_respa(int ilevel, int flag)
eta_dot *= drag_factor;
eta += dtv*eta_dot;
factor = exp(-dthalf*eta_dot);
} else factor = 1.0;
// update v of only atoms in NVT group
// update v of only atoms in NVT group
for (int i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) {
dtfm = dtf / mass[type[i]];
v[i][0] = v[i][0]*factor + dtfm*f[i][0];
v[i][1] = v[i][1]*factor + dtfm*f[i][1];
v[i][2] = v[i][2]*factor + dtfm*f[i][2];
}
}
} else {
// update v of only atoms in NVT group
for (int i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) {
dtfm = dtf / mass[type[i]];
v[i][0] += dtfm*f[i][0];
v[i][1] += dtfm*f[i][1];
v[i][2] += dtfm*f[i][2];
}
for (int i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) {
dtfm = dtf / mass[type[i]];
v[i][0] = v[i][0]*factor + dtfm*f[i][0];
v[i][1] = v[i][1]*factor + dtfm*f[i][1];
v[i][2] = v[i][2]*factor + dtfm*f[i][2];
}
}