[gmx-users] problems with mdrun_mpi -multi

David Mobley dmobley at gmail.com
Thu Nov 17 19:06:08 CET 2005


I have a little more on this now. It turns out it works fine for me on the
local cluster if I use the correct version of MPI, so the problem I'm having
is only on SDSC, where I have everything properly configured. I'm getting in
touch with the tech support there to see if they can help. It's an AIX
cluster, and it took some special flags to even get the mpi version to
compile properly, so I wonder if the problem could be related to that...


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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