Thanks Ross & Jason!
My mistake was that I didn't reset CUDA_VISIBLE_DEVICES variable before
execution of the second job in the script.
Thomas
On 10 April 2013 16:39, Ross Walker <ross.rosswalker.co.uk> wrote:
> Hi Thomas,
>
> This is unlikely to be released as a patch - it will be in the next major
> version of AMBER. In the meantime just do the following:
>
> cd job1
> export CUDA_VISIBLE_DEVICES=0
> $AMBERHOME/bin/pmemd.cuda -O .. .. .. &
> cd ../job2
> export CUDA_VISIBLE_DEVICES=1
> $AMBERHOME/bin/pmemd.cuda -O .. .. .. &
>
> wait
>
>
> This will utilized both GPUs, one for each job and the job submission
> script will not quit until BOTH jobs have completed. This works well if
> the two runs are expected to take similar times to complete.
>
> All the best
> Ross
>
>
>
>
> On 4/10/13 3:10 AM, "Thomas Evangelidis" <tevang3.gmail.com> wrote:
>
> >Dear Amber developers,
> >
> >Is there going to be any patch soon to allow support for extra point
> >calculations with pmemd.cuda.MPI? I am running several simulations with
> >TIP4P-Ew water model using pmemd.cuda and receive complaints by the
> >supercomputer administrators for not utilizing both GPUs per node.
> >
> >Thomas
> >
> >
> >--
> >
> >======================================================================
> >
> >Thomas Evangelidis
> >
> >PhD student
> >University of Athens
> >Faculty of Pharmacy
> >Department of Pharmaceutical Chemistry
> >Panepistimioupoli-Zografou
> >157 71 Athens
> >GREECE
> >
> >email: tevang.pharm.uoa.gr
> >
> > tevang3.gmail.com
> >
> >
> >website: https://sites.google.com/site/thomasevangelidishomepage/
> >_______________________________________________
> >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
>
--
======================================================================
Thomas Evangelidis
PhD student
University of Athens
Faculty of Pharmacy
Department of Pharmaceutical Chemistry
Panepistimioupoli-Zografou
157 71 Athens
GREECE
email: tevang.pharm.uoa.gr
tevang3.gmail.com
website: https://sites.google.com/site/thomasevangelidishomepage/
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed Apr 10 2013 - 14:00:33 PDT
