From b9eaf98702c4b1903f82372d0a61e7fc7ed90fdb Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 11 Feb 2018 17:09:06 +0100
Subject: [PATCH] avoid uninitialized memory access errors reports from
valgrind with fix qeq
---
src/QEQ/fix_qeq.cpp | 2 ++
1 file changed, 2 insertions(+)
diff --git a/src/QEQ/fix_qeq.cpp b/src/QEQ/fix_qeq.cpp
index 757eae5dd2..b9dfbdae19 100644
--- a/src/QEQ/fix_qeq.cpp
+++ b/src/QEQ/fix_qeq.cpp
@@ -362,6 +362,7 @@ int FixQEq::CG( double *b, double *x )
i = ilist[ii];
if (atom->mask[i] & groupbit)
d[i] = r[i] * Hdia_inv[i];
+ else d[i] = 0.0;
}
b_norm = parallel_norm( b, inum );
@@ -594,6 +595,7 @@ double FixQEq::parallel_norm( double *v, int n )
ilist = list->ilist;
my_sum = 0.0;
+ norm_sqr = 0.0;
for( ii = 0; ii < n; ++ii ) {
i = ilist[ii];
if (atom->mask[i] & groupbit)
--
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