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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12630 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2014-10-10 14:02:47 +00:00
parent af3992fb05
commit 13ebe937e2
4 changed files with 78 additions and 4 deletions
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5
src/fix_nh.cpp
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@ -836,12 +836,13 @@ void FixNH::final_integrate()
nve_v();
// re-compute temp before nh_v_press()
// only needed for temperature computes with BIAS:
// only needed for temperature computes with BIAS on reneighboring steps:
// 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 (which == BIAS && neighbor->ago == 0)
t_current = temperature->compute_scalar();
if (pstat_flag) nh_v_press();