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Fixed initial temperature reporting
author
Berk Hess
<hess@kth.se>
Wed, 29 Nov 2017 16:43:18 +0000
(17:43 +0100)
committer
Berk Hess
<hess@kth.se>
Mon, 4 Dec 2017 12:33:19 +0000
(13:33 +0100)
Fixes #2314
Change-Id: I13dec05ede9b4ad976c22b4910ee02256dcaac74
src/programs/mdrun/md.cpp
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diff --git
a/src/programs/mdrun/md.cpp
b/src/programs/mdrun/md.cpp
index 1f88f24d300f1343218c0286bbd42bd98ef7ed93..9604388c079c4816c219896a0d3b6edb17e2ee92 100644
(file)
--- a/
src/programs/mdrun/md.cpp
+++ b/
src/programs/mdrun/md.cpp
@@
-721,6
+721,7
@@
double gmx::do_md(FILE *fplog, t_commrec *cr, const gmx::MDLogger &mdlog,
if (bStopCM && cgloIteration == 0)
{
cglo_flags_iteration |= CGLO_STOPCM;
+ cglo_flags_iteration &= ~CGLO_TEMPERATURE;
}
compute_globals(fplog, gstat, cr, ir, fr, ekind, state, mdatoms, nrnb, vcm,
nullptr, enerd, force_vir, shake_vir, total_vir, pres, mu_tot,