From 743983a7bd3679f78a00a5b641fa6c7294de37fc Mon Sep 17 00:00:00 2001
From: Carlo Camilloni <carlo.camilloni@gmail.com>
Date: Thu, 21 Jan 2016 13:52:07 +0100
Subject: [PATCH] PBMetad: mw barrier and removed some warnings
---
src/bias/PBMetaD.cpp | 23 +++++++++++++++++------
1 file changed, 17 insertions(+), 6 deletions(-)
diff --git a/src/bias/PBMetaD.cpp b/src/bias/PBMetaD.cpp
index 64e8f8e3a..66ae2e20a 100644
--- a/src/bias/PBMetaD.cpp
+++ b/src/bias/PBMetaD.cpp
@@ -253,8 +253,8 @@ void PBMetaD::registerKeywords(Keywords& keys){
}
PBMetaD::~PBMetaD(){
- for(int i=0; i<BiasGrids_.size(); ++i) delete BiasGrids_[i];
- for(int i=0; i<hillsOfiles_.size(); ++i){
+ for(unsigned i=0; i<BiasGrids_.size(); ++i) delete BiasGrids_[i];
+ for(unsigned i=0; i<hillsOfiles_.size(); ++i){
hillsOfiles_[i]->close();
delete hillsOfiles_[i];
}
@@ -262,8 +262,8 @@ PBMetaD::~PBMetaD(){
PBMetaD::PBMetaD(const ActionOptions& ao):
PLUMED_BIAS_INIT(ao),
-height0_(std::numeric_limits<double>::max()), biasf_(1.0), kbt_(0.0),
-grid_(false), stride_(0), welltemp_(false),
+grid_(false), height0_(std::numeric_limits<double>::max()),
+biasf_(1.0), kbt_(0.0), stride_(0), welltemp_(false),
multiple_w(false), doInt_(false), isFirstStep(true)
{
@@ -428,7 +428,7 @@ multiple_w(false), doInt_(false), isFirstStep(true)
}
// read Gaussians if restarting
- for(int i=0;i<hillsfname.size();++i){
+ for(unsigned i=0;i<hillsfname.size();++i){
IFile *ifile = new IFile();
ifile->link(*this);
if(ifile->FileExist(hillsfname[i])){
@@ -443,8 +443,19 @@ multiple_w(false), doInt_(false), isFirstStep(true)
}
}
+ comm.Barrier();
+
+// this barrier is needed when using walkers_mpi
+// to be sure that all files have been read before
+// backing them up
+// it should not be used when walkers_mpi is false otherwise
+// it would introduce troubles when using replicas without METAD
+// (e.g. in bias exchange with a neutral replica)
+// see issue #168 on github
+ if(comm.Get_rank()==0 && multiple_w) multi_sim_comm.Barrier();
+
// open hills files for writing
- for(int i=0;i<hillsfname.size();++i){
+ for(unsigned i=0;i<hillsfname.size();++i){
OFile *ofile = new OFile();
ofile->link(*this);
string hillsfname_tmp = hillsfname[i];
--
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