[gmx-users] problems with mdrun_mpi -multi

[David Mobley]

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.

David


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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