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Added protection for zero atoms case

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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7380 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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athomps
2011-12-19 16:39:40 +00:00
parent 4f48544d41
commit 5a644b0e5d
1 changed files with 8 additions and 3 deletions
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11
src/fix_nh.cpp
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@ -1596,7 +1596,9 @@ void FixNH::nhc_temp_integrate()
eta_mass[ich] = boltz * t_target / (t_freq*t_freq); eta_mass[ich] = boltz * t_target / (t_freq*t_freq);
} }
eta_dotdot[0] = (kecurrent - ke_target)/eta_mass[0]; if (eta_mass[0] > 0.0)
eta_dotdot[0] = (kecurrent - ke_target)/eta_mass[0];
else eta_dotdot[0] = 0.0;
double ncfac = 1.0/nc_tchain; double ncfac = 1.0/nc_tchain;
for (int iloop = 0; iloop < nc_tchain; iloop++) { for (int iloop = 0; iloop < nc_tchain; iloop++) {
@ -1623,8 +1625,11 @@ void FixNH::nhc_temp_integrate()
t_current *= factor_eta*factor_eta; t_current *= factor_eta*factor_eta;
kecurrent = tdof * boltz * t_current; kecurrent = tdof * boltz * t_current;
eta_dotdot[0] = (kecurrent - ke_target)/eta_mass[0];
if (eta_mass[0] > 0.0)
eta_dotdot[0] = (kecurrent - ke_target)/eta_mass[0];
else eta_dotdot[0] = 0.0;
for (ich = 0; ich < mtchain; ich++) for (ich = 0; ich < mtchain; ich++)
eta[ich] += ncfac*dthalf*eta_dot[ich]; eta[ich] += ncfac*dthalf*eta_dot[ich];