[gmx-users] problems with mdrun_mpi -multi

Berk Hess gmx3 at hotmail.com
Thu Nov 17 09:30:55 CET 2005

>From: David Mobley <dmobley at gmail.com>
>Reply-To: Discussion list for GROMACS users <gmx-users at gromacs.org>
>To: Discussion list for GROMACS users <gmx-users at gromacs.org>
>Subject: Re: [gmx-users] problems with mdrun_mpi -multi
>Date: Wed, 16 Nov 2005 08:40:23 -0800
>That's not it. I have a script I run jobs with on the SDSC Datastar cluster
>which was working fine using mdrun_mpi -multi until I switched from 3.2.1 
>3.3. Now it doesn't work and gives me an error about not being able to find
>the tpr file. Either I haven't compiled properly there (and on a local
>cluster) or the functionality of mdrun_mpi has changed, or there is a bug.
>SDSC runs jobs with poe, but I'm properly specifying that they're mpi jobs,

That is very strange...

To check I have just downloaded and compiled Gromacs 3.3 on an AMD linux
cluster and -multi works fine for me.

You give the -np 6 option also to mpirun (mdrun ignores -np 6)?


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