From db8ca51466334e64aef2863ac8bf6a441571de0c Mon Sep 17 00:00:00 2001 From: Berk Hess Date: Thu, 24 Jan 2019 22:27:47 +0100 Subject: [PATCH] Fix LINCS bug from recent commit 211039fc Change-Id: Ibdee49d48d609dd6a36f1941046efecb96e87d66 --- src/gromacs/mdlib/lincs.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/gromacs/mdlib/lincs.cpp b/src/gromacs/mdlib/lincs.cpp index 760bc6a212..44f1415c07 100644 --- a/src/gromacs/mdlib/lincs.cpp +++ b/src/gromacs/mdlib/lincs.cpp @@ -1955,7 +1955,7 @@ void set_lincs(const t_idef &idef, li->atoms.resize(numEntries); li->blc.resize(numEntries); li->blc1.resize(numEntries); - li->blnr.resize(numEntries); + li->blnr.resize(numEntries + 1); li->bllen.resize(numEntries); li->tmpv.resizeWithPadding(numEntries); if (DOMAINDECOMP(cr)) -- 2.11.4.GIT