From 4958e114bac6d145ba6a16a1bf6569d453237082 Mon Sep 17 00:00:00 2001
From: Tim Mattox <timothy.mattox@engilitycorp.com>
Date: Wed, 12 Oct 2016 15:46:46 -0400
Subject: [PATCH] USER-DPD bugfix: Properly initialize the local temperature
averaging array.
---
src/USER-DPD/fix_rx.cpp | 14 ++++----------
1 file changed, 4 insertions(+), 10 deletions(-)
diff --git a/src/USER-DPD/fix_rx.cpp b/src/USER-DPD/fix_rx.cpp
index 67b134e53e..0d8859e1ae 100644
--- a/src/USER-DPD/fix_rx.cpp
+++ b/src/USER-DPD/fix_rx.cpp
@@ -1677,16 +1677,10 @@ void FixRX::computeLocalTemperature()
double wij=0.0;
double *dpdTheta = atom->dpdTheta;
- // Initialize the local density and local temperature arrays
- if (newton_pair) {
- sumWeights = new double[nlocal+nghost];
- for (ii = 0; ii < nlocal+nghost; ii++)
- sumWeights[ii] = 0.0;
- } else {
- sumWeights = new double[nlocal];
- for (ii = 0; ii < nlocal; ii++)
- dpdThetaLocal[ii] = 0.0;
- }
+ // Initialize the local temperature weight array
+ int sumWeightsCt = nlocal + (newton_pair ? nghost : 0);
+ sumWeights = new double[sumWeightsCt];
+ memset(sumWeights, 0, sizeof(double)*sumWeightsCt);
inum = pairDPDE->list->inum;
ilist = pairDPDE->list->ilist;
--
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