From 9b6098d95f6678d77bbf0ac932a8dd617af4a93c Mon Sep 17 00:00:00 2001
From: Carlo Camilloni <carlo.camilloni@gmail.com>
Date: Mon, 20 Jun 2016 23:39:42 +0200
Subject: [PATCH] MetaD,PBMetaD: fix for writing GRIDS when using multiple
walkers with mpi
---
src/bias/MetaD.cpp | 9 ++++++++-
src/bias/PBMetaD.cpp | 15 +++++++++++----
2 files changed, 19 insertions(+), 5 deletions(-)
diff --git a/src/bias/MetaD.cpp b/src/bias/MetaD.cpp
index 972f62b14..be299a63e 100644
--- a/src/bias/MetaD.cpp
+++ b/src/bias/MetaD.cpp
@@ -1351,7 +1351,14 @@ void MetaD::update(){
if(storeOldGrids_) gridfile_.clearFields();
// in case only latest grid is stored, file should be rewound
// this will overwrite previously written grids
- else gridfile_.rewind();
+ else {
+ int r = 0;
+ if(walkers_mpi) {
+ if(comm.Get_rank()==0) r=multi_sim_comm.Get_rank();
+ comm.Bcast(r,0);
+ }
+ if(r==0) gridfile_.rewind();
+ }
BiasGrid_->writeToFile(gridfile_);
// if a single grid is stored, it is necessary to flush it, otherwise
// the file might stay empty forever (when a single grid is not large enough to
diff --git a/src/bias/PBMetaD.cpp b/src/bias/PBMetaD.cpp
index 508dbedd3..31e2dd768 100644
--- a/src/bias/PBMetaD.cpp
+++ b/src/bias/PBMetaD.cpp
@@ -843,10 +843,17 @@ void PBMetaD::update()
// write grid files
if(wgridstride_>0 && getStep()%wgridstride_==0) {
- for(unsigned i=0; i<gridfiles_.size(); ++i) {
- gridfiles_[i]->rewind();
- BiasGrids_[i]->writeToFile(*gridfiles_[i]);
- gridfiles_[i]->flush();
+ int r = 0;
+ if(multiple_w) {
+ if(comm.Get_rank()==0) r=multi_sim_comm.Get_rank();
+ comm.Bcast(r,0);
+ }
+ if(r==0) {
+ for(unsigned i=0; i<gridfiles_.size(); ++i) {
+ gridfiles_[i]->rewind();
+ BiasGrids_[i]->writeToFile(*gridfiles_[i]);
+ gridfiles_[i]->flush();
+ }
}
}
--
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