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Materials Studio
Overview
As of 31st March 2015 this software is no longer available on the CSF.
Materials Studio is a materials modelling and simulation application primarily used by scientists involved in chemical, materials and pharmaceutical development.
Version 5.5 is installed.
Restrictions on use
This software is licensed for use by only one research group.
You must be in the matstudio unix group to access the software and your userid must be registered with the Materials Studio software on the CSF.
Access is restricted to a subset of University of Manchester ip addresses. It is possible to use the University wireless to connect, but you if you choose to use wireless you must also run the VPN.
If you are having any access related issues please contact its-ri-team@manchester.ac.uk with your userid, supervisors name and your ip address (if you know it).
Set up procedure
You must have the windows Materials Studio client installed on your PC/laptop and configured to connect to the CSF (configuration notes coming soon). A linux client is not available. Copies of the software for PCs can only be issued by your supervisor.
Running the application
- The windows client connects to the CSF server to run your jobs. The jobs will run in the batch system (SGE).
- All jobs are single/serial core.
Jobs up to 7 days wallclock
- Select
C6100-STD-serial.qin the ‘Job Control’ tab of your ‘calculation’ window. - Click ‘Run’
Jobs that require up to 48 hours wallclock
- In the ‘Server Console’ right click ‘csf.itservices.manchester.ac.uk’, select ‘Properties’ and then the ‘Queuing’ tab.
- In ‘Extra Parameters’ enter:
-l twoday
- Click ‘Ok’ or ‘Apply’
- In the ‘Job Control’ tab of your ‘calculation’ window select
R410-twoday.q - Click ‘Run’
Jobs that require up to 1 hour wallclock
- In the ‘Server Console’ right click ‘csf.itservices.manchester.ac.uk’, select ‘Properties’ and then the ‘Queuing’ tab.
- In ‘Extra Parameters’ enter:
-l short
- Click ‘Ok’ or ‘Apply’
- In the ‘Job Control’ tab of your ‘calculation’ window select
R410-short.q - Click ‘Run’
FAQ
Job failed during launch process.
Q: My job fails to submit. I get the above error and a log file which says:
ERROR: Queuing error: Exiting ERROR: Job failed during launch process, no results downloaded, and project results folder has been removed
A: You have set an incorrect combination of queue and ‘Extra Parameters’, please check the instructions on this webpage under ‘Running the Application’. For example, it is very easy to run a series of short test jobs and then forget to remove this option from the ‘Extra Parameters’ when you want to run a 7 day job.
Monitoring jobs
Q: How can I monitor my jobs?
A: There are a number of ways:
- In the windows client at the bottom you should be able to see a ‘Jobs’ box – this shows if a job is queued, running, and % progress.
- Via the web: https://csf2.itservices.manchester.ac.uk:18888 – note you must log in using the details supplied to you.
- If you are logged in to the CSF you can see all Material Studio jobs, but you must know the Materials Studio jobid (usually 5 alpha characters) because all jobs run under the same userid in batch:
qstat -u accelrys
Missing Queues
Q: A queue I use to use is no longer visible?
A: A configuration change may have been necessary. Please ‘Refresh Gateway Data’ in the Server Console. The current queues will be reflected in the ‘Running the Application’ section of this webpage.
Changing your materials studio password
This is possible via the web interface: https://csf2.itservices.manchester.ac.uk:18888