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Added another tweak to fix_nh.cpp

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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@6938 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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athomps
2011-09-11 22:06:09 +00:00
parent 5406456a9b
commit eea9b8bfe0
1 changed files with 28 additions and 0 deletions
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28
src/fix_nh.cpp
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@ -1580,10 +1580,38 @@ void FixNH::reset_dt()
p_freq_max = MAX(p_freq_max,p_freq[4]); p_freq_max = MAX(p_freq_max,p_freq[4]);
p_freq_max = MAX(p_freq_max,p_freq[5]); p_freq_max = MAX(p_freq_max,p_freq[5]);
} }
double kt = boltz * t_target;
double nkt = atom->natoms * kt;
for (int i = 0; i < 3; i++)
if (p_flag[i])
omega_mass[i] = nkt/(p_freq[i]*p_freq[i]);
if (pstyle == TRICLINIC) {
for (int i = 3; i < 6; i++)
if (p_flag[i]) omega_mass[i] = nkt/(p_freq[i]*p_freq[i]);
}
// masses and initial forces on barostat thermostat variables
if (mpchain) {
etap_mass[0] = boltz * t_target / (p_freq_max*p_freq_max);
for (int ich = 1; ich < mpchain; ich++)
etap_mass[ich] = boltz * t_target / (p_freq_max*p_freq_max);
for (int ich = 1; ich < mpchain; ich++)
etap_dotdot[ich] =
(etap_mass[ich-1]*etap_dot[ich-1]*etap_dot[ich-1] -
boltz * t_target) / etap_mass[ich];
}
pdrag_factor = 1.0 - (update->dt * p_freq_max * drag / nc_pchain); pdrag_factor = 1.0 - (update->dt * p_freq_max * drag / nc_pchain);
} }
if (tstat_flag) if (tstat_flag)
eta_mass[0] = tdof * boltz * t_target / (t_freq*t_freq);
for (int ich = 1; ich < mtchain; ich++)
eta_mass[ich] = boltz * t_target / (t_freq*t_freq);
tdrag_factor = 1.0 - (update->dt * t_freq * drag / nc_tchain); tdrag_factor = 1.0 - (update->dt * t_freq * drag / nc_tchain);
} }