[AMBER] pmemd.cuda.MPI NPT Issues

From: Parker de Waal <Parker.deWaal09.kzoo.edu>
Date: Wed, 17 Jul 2013 13:45:23 -0400

Hi Everyone,

I'm currently trying to perform a 50 ns production run (NPT ensemble) using
pmemd.cuda.MPI and am encountering a weird issue with my system density
continually going down. Interestingly, using the same settings I am able to
run pmemd.cuda runs on a single card without error.

While looking through the AMBER mailing list I found a previous thread
discussing this error -> http://archive.ambermd.org/201304/0313.html , Does
this error still persist or is there another reason why my system density
is constantly decreasing?

An output of a 200 ps NPT using pmemd.cuda.MPI can be found here ->

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Received on Wed Jul 17 2013 - 11:00:03 PDT
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