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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3419 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2009-11-17 21:18:23 +00:00
parent 7fc817dc15
commit 4790c5402e
13 changed files with 218 additions and 160 deletions
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7
src/fix_temp_rescale.cpp
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@ -114,6 +114,9 @@ void FixTempRescale::end_of_step()
double t_target = t_start + delta * (t_stop-t_start);
// rescale velocity of appropriate atoms if outside window
// for BIAS:
// temperature is current, so do not need to re-compute
// OK to not test returned v = 0, since factor is multiplied by v
if (fabs(t_current-t_target) > t_window) {
t_target = t_current - fraction*(t_current-t_target);
@ -133,8 +136,7 @@ void FixTempRescale::end_of_step()
v[i][2] *= factor;
}
}
} else if (which == BIAS) {
} else {
energy += (t_current-t_target) * efactor;
for (int i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) {
@ -178,7 +180,6 @@ int FixTempRescale::modify_param(int narg, char **arg)
return 0;
}
/* ---------------------------------------------------------------------- */
void FixTempRescale::reset_target(double t_new)