[gmx-developers] Output volume for replica exchange?

Shirts, Michael (mrs5pt) mrs5pt at eservices.virginia.edu
Tue Sep 18 03:00:04 CEST 2012

Hi, all-

While Mark Abraham is helping me clean up the replica exchange, I was
reminded about one issue that I mentioned a while back.

If one performs replica exchange switches very frequently (say, 20 to 50
steps), which is becoming the current best practice, then the detailed
information about the replica switches at every exchange is (and was in 4.5)
printed out to the log file, which  makes these log files get extremely
large. This has caused some storage problems for some people.

How could this behavior be modified?  Should there be a 'verbose' replica
exchange option that suppresses this output?  Should this information be
part of a separate file that is only printed occasionally? Any other ideas?

This may be something for 4.6.1 instead, which is fine with me -- just
thought I'd mention it to start brainstorming ideas.

Michael Shirts
Assistant Professor
Department of Chemical Engineering
University of Virginia
michael.shirts at virginia.edu

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