[torqueusers] Accelrys Material Studio Submission Script Example

John Koskie john.koskie at umit.maine.edu
Mon Mar 15 06:08:52 MDT 2010


Prakash,

Version 5, their latest

John

Prakash Velayutham wrote:
> On Mar 11, 2010, at 9:14 AM, John Koskie wrote:
>
> > Chris,
> >
> > I have had some success getting Materials Studio to run on our systems
> > with moab/torque. Materials Studio works entirely with torque, so the
> > following should work with any scheduler.
> >
> > Please note that I am not a developer for Accelrys, I am just sharing
> > what I have found works.
> >
> > First, you need to configure your gateway as described in their
> > manual:in the section "Installing Materials Studio on a server with a
> > queuing system", except substitute "TORQUE/dsd_torque" for LSF/
> > dsd_lsf.
> >
> > Now when you send a job to the gateway, MS will create a command file
> > for torque and then submit it via a qsub command, as given in the
> > comments in the script.  If you have a fairly simple torque setup,  
> > this
> > may work. However, torque has many features not supported by MS
> >
> > In our case, we require Accounting information and a maximum wall time
> > when submitting a job.  To do this I had to do the following:
> > Adding the accounting line was simple.  To do this, modify the file
> > $ACCELRYSDIR/Accelrys/MaterialsStudio50/etc/Gateway/root_default/dsd/
> > commands/queues/TORQUE/torque.cfg
> > Uncomment the  "params ="  line and change it to "params = -A  
> > accountname".
> >
> > Adding wall time, or any other parameters required a small hack to the
> > perl script
> > $ACCELRYSDIR/Accelrys/MaterialsStudio50/etc/Gateway/root_default/dsd/
> > commands/queues/TORQUE/dsd_torque.pm
> > as follows:
> > diff dsd_torque.pm dsd_torque.pm.dist
> > 90c90
> > <         $params .= ",walltime=24:00:00 " ; #added by JEK for UMaine
> > torque install
> >
> > These modifications worked, but as you can see, the drawback is that
> > users cant modify the variables at job submission time.  You have to
> > user moab/maui commands after submission to do that.
> >
> > cheers
> >
> > John
> >
> >
> > --
> > John Koskie, Ph.D.
> > University of Maine
> > Advanced Computing Research Lab
> > 20 Godfrey Dr.
> > Orono, ME 04473
> > 207-866-6511
> > www.clusters.umaine.edu
> > Chris Vaughan wrote:
> >> Hi,
> >>
> >>
> >> I'm currently working with a customer on getting their jobs to run
> >> with Moab/Torque and I was wondering if anyone has an example  
> >> Accelrys
> >> Material Studio job submission script they would be willing to share?
> >>
> >>
> >> I saw the following post but no example job submission script.
> >>
> >>
> >> 
> "ttp://www.clusterresources.com/pipermail/torqueusers/2006-January/003015.html
> >>
> >>
> >>
> >>
> >> Many thanks in advance,
> >>
> >> --
> >>
> >> *Chris Vaughan*  |  Technical Consultant - EMEA
> >> 3000 Cathedral Hill | Guildford GU2 7YB  |  United Kingdom
> >>
> >>
> >> "ttp://www.adaptivecomputing.com/sig.png
> >>
> >> _______________________________________________
> >> torqueusers mailing list
> >> torqueusers at supercluster.org <mailto:torqueusers at supercluster.org>
> >> "ttp://www.supercluster.org/mailman/listinfo/torqueusers
> >>
> >>
> >> ------------------------------------------------------------------------
> >>
> >> Hi,
> >>
> >> I'm currently working with a customer on getting their jobs to run
> >> with Moab/Torque and I was wondering if anyone has an example  
> >> Accelrys
> >> Material Studio job submission script they would be willing to share?
> >>
> >> I saw the following post but no example job submission script.
> >>
> >> 
> "ttp://www.clusterresources.com/pipermail/torqueusers/2006-January/003015.html
> >>
> >>
> >> Many thanks in advance,
> >>
> >> --
> >>
> >> *Chris Vaughan*
>
> Hi John,
>
> Which version of MS are you referring to in this email?
>
> Thanks,
> Prakash
>
>



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