From 473a3ebeeff26b4d7e560e88d2f928ec1888bc50 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 15 Jan 2017 12:05:19 -0500
Subject: [PATCH] fix for bug with compute rdf with pair reax/c. we must not
copy a neighbor list, if newton settings are not compatible
an alternate route to address this issue would be to allow an "ANY" setting for neighbor list requests and then query the neighbor list for newton setting instead of the force class.
---
src/neighbor.cpp | 2 ++
1 file changed, 2 insertions(+)
diff --git a/src/neighbor.cpp b/src/neighbor.cpp
index 59abc29f19..cbc8fe2015 100644
--- a/src/neighbor.cpp
+++ b/src/neighbor.cpp
@@ -714,6 +714,8 @@ void Neighbor::init_pair()
if (requests[i]->kokkos_host != requests[j]->kokkos_host) continue;
if (requests[i]->ssa != requests[j]->ssa) continue;
+ // newton 2 and newton 0 both are newton off
+ if ((requests[i]->newton & 2) != (requests[j]->newton & 2)) continue;
if (requests[i]->half && requests[j]->pair &&
!requests[j]->skip && requests[j]->half && !requests[j]->copy)
--
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