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made nbnxn analytical Ewald consistent
author
Berk Hess
<hess@kth.se>
Mon, 26 Nov 2012 14:43:39 +0000
(15:43 +0100)
committer
Berk 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
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diff --git
a/src/mdlib/forcerec.c
b/src/mdlib/forcerec.c
index fa56c0064119e38409b30a7d1279aca465dda52c..c092463a5fab4529aabceb4ec2941ba3a63d71f6 100644
(file)
--- a/
src/mdlib/forcerec.c
+++ b/
src/mdlib/forcerec.c
@@
-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;
}
}
}