fixed timing bug in do_md_openmm
authorSzilard Pall <pszilard@cbr.su.se>
Tue, 13 Apr 2010 01:13:39 +0000 (03:13 +0200)
committerSzilard Pall <pszilard@cbr.su.se>
Tue, 13 Apr 2010 01:13:39 +0000 (03:13 +0200)
src/kernel/md_openmm.c

index 9a0919fc70f1ef0d8d48488cde968f984aa35e52..2f0376f292fcc9d70610249caf328b07dd105628 100644 (file)
@@ -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);