From 207832a8b4c35430b9f1cec1047ceb9f913ac6fe Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Tue, 15 Apr 2014 23:20:00 +0000
Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11796
f3b2605a-c512-4ea7-a41b-209d697bcdaa
---
src/USER-REAXC/fix_qeq_reax.cpp | 5 +++--
1 file changed, 3 insertions(+), 2 deletions(-)
diff --git a/src/USER-REAXC/fix_qeq_reax.cpp b/src/USER-REAXC/fix_qeq_reax.cpp
index 6323d5138a..ef98a87e91 100644
--- a/src/USER-REAXC/fix_qeq_reax.cpp
+++ b/src/USER-REAXC/fix_qeq_reax.cpp
@@ -68,6 +68,8 @@ FixQEqReax::FixQEqReax(LAMMPS *lmp, int narg, char **arg) :
if (narg != 8) error->all(FLERR,"Illegal fix qeq/reax command");
nevery = force->inumeric(FLERR,arg[3]);
+ if (nevery <= 0) error->all(FLERR,"Illegal fix qeq/reax command");
+
swa = force->numeric(FLERR,arg[4]);
swb = force->numeric(FLERR,arg[5]);
tolerance = force->numeric(FLERR,arg[6]);
@@ -122,7 +124,6 @@ FixQEqReax::FixQEqReax(LAMMPS *lmp, int narg, char **arg) :
reaxc = NULL;
reaxc = (PairReaxC *) force->pair_match("reax/c",1);
-
}
/* ---------------------------------------------------------------------- */
@@ -329,7 +330,7 @@ void FixQEqReax::init()
neighbor->requests[irequest]->fix = 1;
neighbor->requests[irequest]->newton = 2;
neighbor->requests[irequest]->ghost = 1;
- if (nevery) neighbor->requests[irequest]->occasional = 1;
+ if (nevery > 1) neighbor->requests[irequest]->occasional = 1;
init_shielding();
init_taper();
--
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