From 2efc195a97f92755e6a2c7ce2def87108ccaa59c Mon Sep 17 00:00:00 2001
From: Carlo Camilloni <carlo.camilloni@gmail.com>
Date: Fri, 30 Sep 2016 12:08:47 +0200
Subject: [PATCH] Always update mdatoms when doing energy minimisation

currently mdatoms were not updated when doing energy
minimisation using domain decompositions

Change-Id: I1ab79bfec0ad303c85cac2ea3ed622350e4872ec
---
 src/gromacs/mdlib/minimize.cpp | 3 ++-
 1 file changed, 2 insertions(+), 1 deletion(-)

diff --git a/src/gromacs/mdlib/minimize.cpp b/src/gromacs/mdlib/minimize.cpp
index a6ffb5c793..b5dc1369f6 100644
--- a/src/gromacs/mdlib/minimize.cpp
+++ b/src/gromacs/mdlib/minimize.cpp
@@ -388,7 +388,6 @@ void init_em(FILE *fplog, const char *title,
         }
 
         atoms2md(top_global, ir, 0, NULL, top_global->natoms, mdatoms);
-        update_mdatoms(mdatoms, state_global->lambda[efptFEP]);
 
         if (vsite)
         {
@@ -396,6 +395,8 @@ void init_em(FILE *fplog, const char *title,
         }
     }
 
+    update_mdatoms(mdatoms, state_global->lambda[efptMASS]);
+
     if (constr)
     {
         if (ir->eConstrAlg == econtSHAKE &&
-- 
2.11.4.GIT