[gmx-users] problems with mdrun_mpi -multi

David Mobley dmobley at gmail.com
Wed Nov 16 17:40:23 CET 2005


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,


On 11/15/05, 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: [gmx-users] problems with mdrun_mpi -multi
> >Date: Tue, 15 Nov 2005 15:48:18 -0800
> >
> >All,
> >
> >In GROMACS 3.2.1, "mdrun_mpi -multi -np 6 -s test.tpr" would read tpr
> files
> >test0.tpr through test6.tpr and spawn independent trajectories beginning
> >from each tpr file. However, this seems not to work in 3.3 (I get an
> error,
> >"Can not open file test.tpr"); it seems to be failing to add the file
> >indices 0-6 to the end of the tpr files.
> >
> >I've compiled on two different platforms (Redhat Fedora Core 4, and SDSC
> >Datastar (AIX)) and I run into this problem on both.
> >
> >Has the usage syntax changed for mdrun_mpi for 3.3? Or is this a bug?
> I don't think so.
> You don't state it, so maybe you did not use mpirun?
> Just starting mdrun without mpirun would give the behavior you report.
> Berk.
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