AMBER Archive (2008)

Subject: Re: AMBER: sander.MPI / parallel

From: Carlos Simmerling (carlos.simmerling_at_gmail.com)
Date: Mon Jun 16 2008 - 12:43:39 CDT

can you show us your qsub script? what flags are you giving
to mpirun?

On Mon, Jun 16, 2008 at 1:00 PM, Arturas Ziemys
<arturas.ziemys_at_uth.tmc.edu> wrote:
>
> Please, help me to setup AMBER 9 parallel (AMBER and openMPI compiled with
> g95,gcc4.3.x,redhat,xeon cpu). AMBER parallel test runs fine. Also, I run
> AMBER job fine from a command prompt. But if I submit job with 'qsub', AMBER
> runs just with a single CPU using sandes.MPI. What is wrong ?
>
> Arturas
>
> --
>
> Arturas Ziemys, PhD
> School of Health Information Sciences
> University of Texas Health Science Center at Houston
> 7000 Fannin, Suit 880
> Houston, TX 77030
> Phone: (713) 500-3975
> Fax: (713) 500-3929
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