Merge remote branch 'origin/release-4-5-patches'

[alexxy/gromacs.git] / src / tools / gmx_membed.c

diff --git a/src/tools/gmx_membed.c b/src/tools/gmx_membed.c
index 195a1af00bca6372360dc00f56615ea161c1f2ad..9d81e5db38cb04acbe169c3a40f4111655abd2a1 100644 (file)
--- a/src/tools/gmx_membed.c
+++ b/src/tools/gmx_membed.c
@@ -2035,12 +2035,23 @@ double do_md_membed(FILE *fplog,t_commrec *cr,int nfile,const t_filenm fnm[],
 
     if (MASTER(cr))
     {
-        /* Update mdebin with energy history if appending to output files */
-        if ( Flags & MD_APPENDFILES )
+        if (opt2bSet("-cpi",nfile,fnm))
         {
-            restore_energyhistory_from_state(mdebin,&state_global->enerhist);
+            /* Update mdebin with energy history if appending to output files */
+            if ( Flags & MD_APPENDFILES )
+            {
+                restore_energyhistory_from_state(mdebin,&state_global->enerhist);
+            }
+            else
+            {
+                /* We might have read an energy history from checkpoint,
+                 * free the allocated memory and reset the counts.
+                 */
+                done_energyhistory(&state_global->enerhist);
+                init_energyhistory(&state_global->enerhist);
+            }
         }
-        /* Set the initial energy history in state to zero by updating once */
+        /* Set the initial energy history in state by updating once */
         update_energyhistory(&state_global->enerhist,mdebin);
     }