From 4c0cd5f1ad408e9f953d31c5352d76da3dfcbe63 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 16 Jan 2018 13:50:49 -0500
Subject: [PATCH] add short bond cutoff warning also to USER-OMP
This implements the warning about a total cutoff shorter than 2x bond cutoff also to the USER-OMP variant of reax/c
---
src/USER-OMP/pair_reaxc_omp.cpp | 3 +++
1 file changed, 3 insertions(+)
diff --git a/src/USER-OMP/pair_reaxc_omp.cpp b/src/USER-OMP/pair_reaxc_omp.cpp
index f2413de430..d4448ad868 100644
--- a/src/USER-OMP/pair_reaxc_omp.cpp
+++ b/src/USER-OMP/pair_reaxc_omp.cpp
@@ -352,6 +352,9 @@ void PairReaxCOMP::init_style( )
neighbor->requests[irequest]->ghost = 1;
cutmax = MAX3(control->nonb_cut, control->hbond_cut, control->bond_cut);
+ if ((cutmax < 2.0*control->bond_cut) && (comm->me == 0))
+ error->warning(FLERR,"Total cutoff < 2*bond cutoff. May need to use an "
+ "increased neighbor list skin.");
for( int i = 0; i < LIST_N; ++i )
lists[i].allocated = 0;
--
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