From f9e246d0cccd771ea51cb4fc4ca2c9491f2a40a7 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 27 Jun 2014 17:35:41 +0000
Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12150
f3b2605a-c512-4ea7-a41b-209d697bcdaa
---
src/KIM/pair_kim.cpp | 13 +++++++++----
1 file changed, 9 insertions(+), 4 deletions(-)
diff --git a/src/KIM/pair_kim.cpp b/src/KIM/pair_kim.cpp
index f8328b0d5f..5ca8258a66 100644
--- a/src/KIM/pair_kim.cpp
+++ b/src/KIM/pair_kim.cpp
@@ -73,7 +73,8 @@ PairKIM::PairKIM(LAMMPS *lmp) :
kim_particleTypes(0),
lmps_force_tmp(0),
lmps_stripped_neigh_list(0),
- kim_iterator_position(0)
+ kim_iterator_position(0),
+ Rij(0)
{
// Initialize Pair data members to appropriate values
single_enable = 0; // We do not provide the Single() function
@@ -86,9 +87,6 @@ PairKIM::PairKIM(LAMMPS *lmp) :
kim_init_ok = false;
// END
- // allocate enough memory to ensure we are safe (by using neighbor->oneatom)
- memory->create(Rij,3*(neighbor->oneatom),"pair:Rij");
-
return;
}
@@ -396,7 +394,14 @@ void PairKIM::init_style()
if (kimerror != KIM_STATUS_OK)
kim_error(__LINE__, "KIM API:model_init() failed", kimerror);
else
+ {
kim_model_init_ok = true;
+
+ // allocate enough memory to ensure we are safe
+ // (by using neighbor->oneatom)
+ if (kim_model_using_Rij)
+ memory->create(Rij,3*(neighbor->oneatom),"pair:Rij");
+ }
}
// request none, half, or full neighbor list
--
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