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fixed timing bug in do_md_openmm
author
Szilard Pall
<pszilard@cbr.su.se>
Tue, 13 Apr 2010 01:13:39 +0000
(
03:13
+0200)
committer
Szilard Pall
<pszilard@cbr.su.se>
Tue, 13 Apr 2010 01:13:39 +0000
(
03:13
+0200)
src/kernel/md_openmm.c
patch
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diff --git
a/src/kernel/md_openmm.c
b/src/kernel/md_openmm.c
index 9a0919fc70f1ef0d8d48488cde968f984aa35e52..2f0376f292fcc9d70610249caf328b07dd105628 100644
(file)
--- a/
src/kernel/md_openmm.c
+++ b/
src/kernel/md_openmm.c
@@
-606,17
+606,14
@@
double do_md_openmm(FILE *fplog,t_commrec *cr,int nfile,const t_filenm fnm[],
step++;
step_rel++;
-
-
}
/* End of main MD loop */
debug_gmx();
-
- openmm_cleanup(fplog, openmmData);
-
+
/* Stop the time */
runtime_end(runtime);
-
+
+ openmm_cleanup(fplog, openmmData);
done_mdoutf(outf);