Berk,<br>
<br>
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...<br>
<br>
Thanks,<br>
David<br>
<br><br><div><span class="gmail_quote">On 11/17/05, <b class="gmail_sendername">Berk Hess</b> <<a href="mailto:gmx3@hotmail.com">gmx3@hotmail.com</a>> wrote:</span><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
<br><br><br>>From: David Mobley <<a href="mailto:dmobley@gmail.com">dmobley@gmail.com</a>><br>>Reply-To: Discussion list for GROMACS users <<a href="mailto:gmx-users@gromacs.org">gmx-users@gromacs.org</a>>
<br>>To: Discussion list for GROMACS users <<a href="mailto:gmx-users@gromacs.org">gmx-users@gromacs.org</a>><br>>Subject: Re: [gmx-users] problems with mdrun_mpi -multi<br>>Date: Wed, 16 Nov 2005 08:40:23 -0800
<br>><br>>Berk,<br>><br>>That's not it. I have a script I run jobs with on the SDSC Datastar cluster<br>>which was working fine using mdrun_mpi -multi until I switched from 3.2.1<br>>to<br>>3.3. Now it doesn't work and gives me an error about not being able to find
<br>>the tpr file. Either I haven't compiled properly there (and on a local<br>>cluster) or the functionality of mdrun_mpi has changed, or there is a bug.<br>>SDSC runs jobs with poe, but I'm properly specifying that they're mpi jobs,
<br>>so...<br><br>That is very strange...<br><br>To check I have just downloaded and compiled Gromacs 3.3 on an AMD linux<br>cluster and -multi works fine for me.<br><br>You give the -np 6 option also to mpirun (mdrun ignores -np 6)?
<br><br>Berk.<br><br><br>_______________________________________________<br>gmx-users mailing list<br><a href="mailto:gmx-users@gromacs.org">gmx-users@gromacs.org</a><br><a href="http://www.gromacs.org/mailman/listinfo/gmx-users">
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</a>.<br></blockquote></div><br>