From ee69bc2630fc18e460c629e528a421574d60ee02 Mon Sep 17 00:00:00 2001
From: Giovanni Bussi <giovanni.bussi@gmail.com>
Date: Wed, 5 Oct 2016 17:12:32 +0200
Subject: [PATCH] Fix for METAD multiple walkers
When using METAD with file-based multiple walkers and many processes
launched with mpirun (e.g. with gromacs -multi) replica suffix is
not added to grid file.
(see also 667da1b3d38b44edea1ec315bc93f3cde0b75b3e)
Contributed by Marco De La Pierre
---
src/bias/MetaD.cpp | 1 +
1 file changed, 1 insertion(+)
diff --git a/src/bias/MetaD.cpp b/src/bias/MetaD.cpp
index f147ba764..bfa9b8205 100644
--- a/src/bias/MetaD.cpp
+++ b/src/bias/MetaD.cpp
@@ -875,6 +875,7 @@ last_step_warn_grid(0)
if(r>0) gridfilename_="/dev/null";
gridfile_.enforceSuffix("");
}
+ if(mw_n_>1) gridfile_.enforceSuffix("");
gridfile_.open(gridfilename_);
}
--
GitLab