From 73b948dcfc97ffc211b91ebb63f4bbbc94c64517 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 23 Jun 2017 10:01:45 -0400
Subject: [PATCH] pppm must be fully reinitialized after switching to triclinic
box to avoid memory corruption
---
src/KSPACE/pppm.cpp | 4 ++++
1 file changed, 4 insertions(+)
diff --git a/src/KSPACE/pppm.cpp b/src/KSPACE/pppm.cpp
index 232cabe4ea..05169fca1c 100644
--- a/src/KSPACE/pppm.cpp
+++ b/src/KSPACE/pppm.cpp
@@ -186,6 +186,10 @@ void PPPM::init()
// error check
triclinic_check();
+
+ if (triclinic != domain->triclinic)
+ error->all(FLERR,"Must redefine kspace_style after changing to triclinic box");
+
if (domain->triclinic && differentiation_flag == 1)
error->all(FLERR,"Cannot (yet) use PPPM with triclinic box "
"and kspace_modify diff ad");
--
GitLab