From b2b307e06cefe2a10db9331e8baa335fa53199d7 Mon Sep 17 00:00:00 2001
From: Giovanni Bussi <giovanni.bussi@gmail.com>
Date: Mon, 16 Sep 2013 10:14:41 +0200
Subject: [PATCH] Added flush and some comment
Without STORE_GRIDS it is necessary to flush the grid file,
otherwise it might stay empty for the entire simulation
---
src/bias/MetaD.cpp | 11 +++++++++++
1 file changed, 11 insertions(+)
diff --git a/src/bias/MetaD.cpp b/src/bias/MetaD.cpp
index 4fcdfc4ff..da9be43db 100644
--- a/src/bias/MetaD.cpp
+++ b/src/bias/MetaD.cpp
@@ -889,9 +889,20 @@ void MetaD::update(){
}
// dump grid on file
if(wgridstride_>0&&getStep()%wgridstride_==0){
+// in case old grids are stored, a sequence of grids should appear
+// this call results in a repetition of the header:
if(storeOldGrids_) gridfile_.clearFields();
+// in case only latest grid is stored, file should be rewound
+// this will overwrite previously written grids
else 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
+// trigger flushing from the operating system).
+// on the other hand, if grids are stored one after the other this is
+// no necessary, and we leave the flushing control to the user as usual
+// (with FLUSH keyword)
+ if(!storeOldGrids_) gridfile_.flush();
}
// if multiple walkers and time to read Gaussians
--
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