made nbnxn analytical Ewald consistent
authorBerk Hess <hess@kth.se>
Mon, 26 Nov 2012 14:43:39 +0000 (15:43 +0100)
committerBerk Hess <hess@kth.se>
Mon, 26 Nov 2012 14:43:39 +0000 (15:43 +0100)
The recent addition of nbnxn analytical Ewald kernels switched those
kernels on for local interactions, but not for non-local domains.
This performance bug has been fixed.

Change-Id: I28abc822ee8f1cf8f7dbb5c516703145400441b2

src/mdlib/forcerec.c

index fa56c0064119e38409b30a7d1279aca465dda52c..c092463a5fab4529aabceb4ec2941ba3a63d71f6 100644 (file)
@@ -1763,6 +1763,7 @@ static void init_nb_verlet(FILE *fp,
             {
                 /* Use the same kernel for local and non-local interactions */
                 nbv->grp[i].kernel_type = nbv->grp[0].kernel_type;
+                nbv->grp[i].ewald_excl  = nbv->grp[0].ewald_excl;
             }
         }
     }