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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12567 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2014-09-26 21:28:48 +00:00
parent b1c711b508
commit 7b64253516
1 changed files with 9 additions and 1 deletions
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10
src/fix_nh.cpp
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@ -835,9 +835,17 @@ void FixNH::final_integrate()
{ {
nve_v(); nve_v();
// re-compute temp before nh_v_press()
// only needed for temperature computes with BIAS:
// b/c some biases store per-atom values (e.g. temp/profile)
// per-atom values are invalid if reneigh/comm occurred
// since temp->compute() in initial_integrate()
if (which == BIAS) t_current = temperature->compute_scalar();
if (pstat_flag) nh_v_press(); if (pstat_flag) nh_v_press();
// compute new T,P // compute new T,P after velocities rescaled by nh_v_press()
// compute appropriately coupled elements of mvv_current // compute appropriately coupled elements of mvv_current
t_current = temperature->compute_scalar(); t_current = temperature->compute_scalar();