From 7b64253516e5e7ee47f27c08e4462d4a4d730502 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 26 Sep 2014 21:28:48 +0000
Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12567
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/fix_nh.cpp | 10 +++++++++-
 1 file changed, 9 insertions(+), 1 deletion(-)

diff --git a/src/fix_nh.cpp b/src/fix_nh.cpp
index b254636111..a78a109396 100644
--- a/src/fix_nh.cpp
+++ b/src/fix_nh.cpp
@@ -835,9 +835,17 @@ void FixNH::final_integrate()
 {
   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();
 
-  // compute new T,P
+  // compute new T,P after velocities rescaled by nh_v_press()
   // compute appropriately coupled elements of mvv_current
 
   t_current = temperature->compute_scalar();