From 3b1ec14a68b2a4c9ecdb892241baeaabba429205 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 16 Jan 2018 12:01:47 -0500
Subject: [PATCH] add a warning if the bonded cutoff is large
This should print a warning when 2x the bonded interaction cutoff list larger then other cutoffs, as was the setting before the performance optimization with the change in https://github.com/lammps/lammps/pull/758/commits/269007540569589aa7c81d9ba1a4b93d34b8c95d
---
src/USER-REAXC/pair_reaxc.cpp | 5 ++++-
1 file changed, 4 insertions(+), 1 deletion(-)
diff --git a/src/USER-REAXC/pair_reaxc.cpp b/src/USER-REAXC/pair_reaxc.cpp
index 8acbdbb1bf..626e965667 100644
--- a/src/USER-REAXC/pair_reaxc.cpp
+++ b/src/USER-REAXC/pair_reaxc.cpp
@@ -388,7 +388,10 @@ void PairReaxC::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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