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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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28
src/fix_langevin.cpp
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@ -195,7 +195,12 @@ void FixLangevin::post_force_no_tally()
double t_target = t_start + delta * (t_stop-t_start);
double tsqrt = sqrt(t_target);
// apply damping and thermostat to appropriate atoms
// apply damping and thermostat to atoms in group
// for BIAS:
// calculate temperature since some computes require temp
// computed on current nlocal atoms to remove bias
// test v = 0 since some computes mask non-participating atoms via v = 0
// and added force has extra term not multiplied by v = 0
if (rmass) {
double boltz = force->boltz;
@ -216,12 +221,8 @@ void FixLangevin::post_force_no_tally()
}
}
// invoke temperature since some computes require it to remove bias
// test v = 0 since some computes mask non-participating atoms via v = 0
} else if (which == BIAS) {
double tmp = temperature->compute_scalar();
for (int i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) {
gamma1 = -rmass[i] / t_period / ftm2v;
@ -252,12 +253,8 @@ void FixLangevin::post_force_no_tally()
}
}
// invoke temperature since some computes require it to remove bias
// test v = 0 since some computes mask non-participating atoms via v = 0
} else if (which == BIAS) {
double tmp = temperature->compute_scalar();
for (int i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) {
gamma1 = gfactor1[type[i]];
@ -303,6 +300,11 @@ void FixLangevin::post_force_tally()
double tsqrt = sqrt(t_target);
// apply damping and thermostat to appropriate atoms
// for BIAS:
// calculate temperature since some computes require temp
// computed on current nlocal atoms to remove bias
// test v = 0 since some computes mask non-participating atoms via v = 0
// and added force has extra term not multiplied by v = 0
if (rmass) {
double boltz = force->boltz;
@ -326,12 +328,8 @@ void FixLangevin::post_force_tally()
}
}
// invoke temperature since some computes require it to remove bias
// test v = 0 since some computes mask non-participating atoms via v = 0
} else if (which == BIAS) {
double tmp = temperature->compute_scalar();
for (int i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) {
gamma1 = -rmass[i] / t_period / ftm2v;
@ -368,12 +366,8 @@ void FixLangevin::post_force_tally()
}
}
// invoke temperature since some computes require it to remove bias
// test v = 0 since some computes mask non-participating atoms via v = 0
} else if (which == BIAS) {
double tmp = temperature->compute_scalar();
for (int i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) {
gamma1 = gfactor1[type[i]];