From 5f0aebde949b5911b2bea423d33126488e738947 Mon Sep 17 00:00:00 2001
From: "Kurt A. O'Hearn" <ohearnku@msu.edu>
Date: Sat, 6 Oct 2018 15:10:31 -0700
Subject: [PATCH] PuReMD: fix issue with force tabulation when using full nbr
list / charge matrix.
---
PuReMD/src/nonbonded.c | 4 ++++
1 file changed, 4 insertions(+)
diff --git a/PuReMD/src/nonbonded.c b/PuReMD/src/nonbonded.c
index bdcd8079..bb593b72 100644
--- a/PuReMD/src/nonbonded.c
+++ b/PuReMD/src/nonbonded.c
@@ -253,7 +253,11 @@ void Tabulated_vdW_Coulomb_Energy( reax_system *system, control_params *control,
j = nbr_pj->nbr;
orig_j = system->my_atoms[j].orig_id;
+#if defined(HALF_LIST)
if ( nbr_pj->d <= control->nonb_cut && (j < natoms || orig_i < orig_j) )
+#else
+ if ( nbr_pj->d <= control->nonb_cut && orig_i < orig_j )
+#endif
{
j = nbr_pj->nbr;
type_j = system->my_atoms[j].type;
--
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