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Merge release-5-0 into release-5-1
author
Mark Abraham
<mark.j.abraham@gmail.com>
Wed, 14 Oct 2015 15:10:46 +0000
(17:10 +0200)
committer
Mark Abraham
<mark.j.abraham@gmail.com>
Wed, 14 Oct 2015 15:31:29 +0000
(17:31 +0200)
Change-Id: I6cdeb2f67b4a0f6c84db9ca086b5600c47320cf0
src/programs/mdrun/md.cpp
patch
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diff --git
a/src/programs/mdrun/md.cpp
b/src/programs/mdrun/md.cpp
index 6c0dc10aa41f26dad177d6fb502860240ef8436d..c9e0a847d72abc921ea9d16c3d0e0fc322a83c26 100644
(file)
--- a/
src/programs/mdrun/md.cpp
+++ b/
src/programs/mdrun/md.cpp
@@
-530,6
+530,7
@@
double do_md(FILE *fplog, t_commrec *cr, int nfile, const t_filenm fnm[],
{
gmx_fatal(FARGS, "nstexpanded should be divisible by nstcalclr");
}
+ nstfep = gmx_greatest_common_divisor(ir->expandedvals->nstexpanded, nstfep);
}
if (repl_ex_nst > 0)
{
@@
-1167,6
+1168,7
@@
double do_md(FILE *fplog, t_commrec *cr, int nfile, const t_filenm fnm[],
| (bTemp ? CGLO_TEMPERATURE : 0)
| (bPres ? CGLO_PRESSURE : 0)
| (bPres ? CGLO_CONSTRAINT : 0)
+ | (bStopCM ? CGLO_STOPCM : 0)
| CGLO_SCALEEKIN
);
/* explanation of above: