[torqueusers] Accelrys Material Studio Submission Script Example

John Koskie john.koskie at umit.maine.edu
Thu Mar 11 07:14:17 MST 2010


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.
>
>
> http://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
>
>  
> http://www.adaptivecomputing.com/sig.png
>
> _______________________________________________
> torqueusers mailing list
> torqueusers at supercluster.org <mailto:torqueusers at supercluster.org>
> http://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.
>
> http://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
>
>  
>
>



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