Reverted changes to md_openmm.c, get rid of 'nan' in averages.

diff --git a/src/kernel/md_openmm.c b/src/kernel/md_openmm.c
index 808f264259d6b9c1fa22721e7bb770117952871f..70fb1652b3be6e4865f1e7bcc53cd8d36c4f0f56 100644 (file)
--- a/src/kernel/md_openmm.c
+++ b/src/kernel/md_openmm.c
@@ -526,7 +526,7 @@ double do_md_openmm(FILE *fplog,t_commrec *cr,int nfile,const t_filenm fnm[],
 
             openmm_copy_state(openmmData, state, &t, f, enerd, bX, bV, bF, do_ene);
 
-            upd_mdebin(mdebin,FALSE,FALSE,
+            upd_mdebin(mdebin,FALSE,TRUE,
                        t,mdatoms->tmass,enerd,state,lastbox,
                        shake_vir,force_vir,total_vir,pres,
                        ekind,mu_tot,constr);