[torqueusers] Accelrys Material Studio Submission Script Example

Michael Robbert mrobbert at mines.edu
Mon Mar 8 14:09:18 MST 2010


We use Materials Studio at our site, but do not work directly with submission scripts. The user submits their job from within the Materials Studio GUI and a submission script along with job data is all magically submitted to Torque behind the scenes. I have looked at the scripts that are generated and they are of little use without the data if I remember correctly. One thing to note though is that since that 2006 thread Accelrys has come out with Version 5 which has official support for Torque. We are still testing that version, but have 4.3 and 4.4 running without any problems.
If you have any questions for me please feel free to contact my directly.

Thanks,
Mike Robbert, HPC & Networking Engineer
Colorado School of Mines

On Mar 8, 2010, at 12:04 PM, 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



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