From a3c0fe77267fcdf7c10bbc4b424337148e58790b Mon Sep 17 00:00:00 2001
From: Gareth Tribello <gareth.tribello@gmail.com>
Date: Sun, 4 Nov 2018 11:43:07 +0000
Subject: [PATCH] Added check on fix modify for PLUMED to ensures that virial
is calculated for group all
---
src/USER-PLUMED/fix_plumed.cpp | 2 ++
1 file changed, 2 insertions(+)
diff --git a/src/USER-PLUMED/fix_plumed.cpp b/src/USER-PLUMED/fix_plumed.cpp
index 57cd2b0fef..087ec3d900 100644
--- a/src/USER-PLUMED/fix_plumed.cpp
+++ b/src/USER-PLUMED/fix_plumed.cpp
@@ -489,6 +489,8 @@ int FixPlumed::modify_param(int narg, char **arg)
if (c_press->pressflag == 0)
error->all(FLERR,"Fix_modify pressure ID does not compute pressure");
+ if (c_press->igroup != 0 && comm->me == 0)
+ error->warning(FLERR,"Virial for fix PLUMED is not for group all");
return 2;
}
--
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