Re: [AMBER] pmemd.cuda.MPI NPT Issues

From: Ross Walker <>
Date: Wed, 17 Jul 2013 11:29:44 -0700

Hi Parker,

|--------------------- INFORMATION ----------------------
| GPU (CUDA) Version of PMEMD in use: NVIDIA GPU IN USE.
| Version 12.2
| 01/10/2013

Update your AMBER installation. Version 12.3 (which is from bugfix.18)
fixed an issue with NPT where systems start with a low initial density
(like yours does).

All the best

On 7/17/13 10:45 AM, "Parker de Waal" <> wrote:

>Hi Everyone,
>I'm currently trying to perform a 50 ns production run (NPT ensemble)
>pmemd.cuda.MPI and am encountering a weird issue with my system density
>continually going down. Interestingly, using the same settings I am able
>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 -> ,
>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 ->
>AMBER mailing list

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Received on Wed Jul 17 2013 - 12:00:02 PDT
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