From 2988508cee98a57fcb4ef769a406a5494fd18edf Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 20 Jun 2017 17:53:45 -0400
Subject: [PATCH] correct indexing bug in pair style lj/long/tip4p/long
---
src/KSPACE/pair_lj_long_tip4p_long.cpp | 4 ++--
1 file changed, 2 insertions(+), 2 deletions(-)
diff --git a/src/KSPACE/pair_lj_long_tip4p_long.cpp b/src/KSPACE/pair_lj_long_tip4p_long.cpp
index d2a6b801fc..1dc1ca1cb4 100644
--- a/src/KSPACE/pair_lj_long_tip4p_long.cpp
+++ b/src/KSPACE/pair_lj_long_tip4p_long.cpp
@@ -1337,8 +1337,8 @@ void PairLJLongTIP4PLong::compute_outer(int eflag, int vflag)
fH[1] = 0.5 * alpha * fd[1];
fH[2] = 0.5 * alpha * fd[2];
- xH1 = x[jH1];
- xH2 = x[jH2];
+ xH1 = x[iH1];
+ xH2 = x[iH2];
v[0] = x[i][0]*fO[0] + xH1[0]*fH[0] + xH2[0]*fH[0];
v[1] = x[i][1]*fO[1] + xH1[1]*fH[1] + xH2[1]*fH[1];
v[2] = x[i][2]*fO[2] + xH1[2]*fH[2] + xH2[2]*fH[2];
--
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