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Fix a Replica Exchange output problem
author
Carlo Camilloni
<carlo.camilloni@gmail.com>
Tue, 17 Jun 2014 14:48:31 +0000
(15:48 +0100)
committer
Gerrit Code Review
<gerrit@gerrit.gromacs.org>
Tue, 17 Jun 2014 20:32:23 +0000
(22:32 +0200)
when running NPT simulations a "b" was added at the beginning
of the Repl Ex line thus breaking demux.pl
Change-Id: I72781d40187d94216e844a8ea522c5d1832bba09
src/kernel/repl_ex.c
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diff --git
a/src/kernel/repl_ex.c
b/src/kernel/repl_ex.c
index 2694618987738351d9eb38691bc14de26a83ae56..f8046749428ca6f66bb5d7113feeab82ceabede7 100644
(file)
--- a/
src/kernel/repl_ex.c
+++ b/
src/kernel/repl_ex.c
@@
-877,7
+877,7
@@
static real calc_delta(FILE *fplog, gmx_bool bPrint, struct gmx_repl_ex *re, int
dpV = (beta[ap]*re->pres[ap]-beta[bp]*re->pres[bp])*(Vol[b]-Vol[a])/PRESFAC;
if (bPrint)
{
- fprintf(fplog, " dpV = %10.3e d = %10.3e\n
b
", dpV, delta + dpV);
+ fprintf(fplog, " dpV = %10.3e d = %10.3e\n", dpV, delta + dpV);
}
delta += dpV;
}