From fd35f19f45149a7fd7c7bae95464de92a2d17f60 Mon Sep 17 00:00:00 2001
From: Giovanni Bussi <giovanni.bussi@gmail.com>
Date: Tue, 17 Feb 2015 13:28:52 +0100
Subject: [PATCH] Fixed bug introduced in commit a8554
shuffledAtoms was not properly set with particle decomposition
---
src/core/Atoms.cpp | 2 ++
1 file changed, 2 insertions(+)
diff --git a/src/core/Atoms.cpp b/src/core/Atoms.cpp
index 298c9967f..28cd7eff8 100644
--- a/src/core/Atoms.cpp
+++ b/src/core/Atoms.cpp
@@ -52,6 +52,7 @@ Atoms::Atoms(PlumedMain&plumed):
forcesHaveBeenSet(0),
virialHasBeenSet(false),
massAndChargeOK(false),
+ shuffledAtoms(false),
plumed(plumed),
naturalUnits(false),
timestep(0.0),
@@ -335,6 +336,7 @@ void Atoms::setAtomsContiguous(int start){
for(unsigned i=0;i<gatindex.size();i++) gatindex[i]=start+i;
for(unsigned i=0;i<dd.g2l.size();i++) dd.g2l[i]=-1;
if(dd) for(unsigned i=0;i<gatindex.size();i++) dd.g2l[gatindex[i]]=i;
+ if(gatindex.size()<natoms) shuffledAtoms=true;
}
void Atoms::setRealPrecision(int p){
--
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