[torqueusers] Accelrys Material Studio Submission Script Example

Prakash Velayutham prakash.velayutham at cchmc.org
Sat Mar 13 07:34:26 MST 2010


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.
>>
>>
>> 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
>>
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>> 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*

Hi John,

Which version of MS are you referring to in this email?

Thanks,
Prakash



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