[AMBER] getting MC barostat to print less

From: Smith, Louis <Louis_Smith.URMC.Rochester.edu>
Date: Thu, 12 Oct 2017 04:36:58 +0000

Hello people of Amber,

I was wondering if anyone knows whether it's possible to get the MC barostat to print less. I've found that it records every attempt in the outfile, rather than summarizing the attempts every ntpr steps, which is less than ideal* when running relatively long trajectories using pmemd.cuda where less frequent updating was specified.

Is there any way to reduce the volume of these messages in line with what ntpr specifies?

Does writing them from a GPU run as frequently as once every 100 steps (the default value for mcbarint) negatively effect performance?

Louis Smith

*I say this because I perceive it to be bad for performance; I am aware that postprocessing the outfiles to remove these lines is trivial with normal shell tools.
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Received on Wed Oct 11 2017 - 22:00:01 PDT
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