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