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
Ross
On 7/17/13 10:45 AM, "Parker de Waal" <Parker.deWaal09.kzoo.edu> wrote:
>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 ->
>https://gist.github.com/ParkerdeWaal/438e0d81e2570d097f0d
>
>Best,
>Parker
>_______________________________________________
>AMBER mailing list
>AMBER.ambermd.org
>http://lists.ambermd.org/mailman/listinfo/amber
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed Jul 17 2013 - 12:00:02 PDT
