From 97bcf99d72be8aa73b2581170377a1fef80dc1ad Mon Sep 17 00:00:00 2001 From: Szilard Pall Date: Tue, 13 Apr 2010 03:13:39 +0200 Subject: [PATCH] fixed timing bug in do_md_openmm --- src/kernel/md_openmm.c | 9 +++------ 1 file changed, 3 insertions(+), 6 deletions(-) diff --git a/src/kernel/md_openmm.c b/src/kernel/md_openmm.c index 9a0919fc70..2f0376f292 100644 --- 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); -- 2.11.4.GIT