[gmx-users] problems with mdrun_mpi -multi

David Mobley dmobley at gmail.com
Thu Nov 17 16:25:45 CET 2005

Dear Berk,

Thanks for checking. I'm concerned that it may be some sort of compilation
problem on the SDSC cluster I'm using. I'm going to try playing with it a
little more on the local cluster. Anyway, I'll get back to you if I figure
out anything further. I do appreciate you taking the time to try it out.


On 11/17/05, Berk Hess <gmx3 at hotmail.com> wrote:
> >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
> >
> >Berk,
> >
> >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
> >to
> >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,
> >so...
> 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)?
> Berk.
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