Materials Studio
Overview
Materials Studio is a materials modelling and simulation application primarily used by scientists involved in chemical, materials and pharmaceutical development.
Version 19.1
Restrictions on use
This software is licensed for use by only one research group.
Your userid must be registered with the Materials Studio software on the CSF.
To gain access please contact its-ri-team@manchester.ac.uk with your userid & supervisors name and we will check if you are eligible to use the software.
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). Linux and mac client’s are not available. Copies of the software for PCs can only be issued by your supervisor.
You must be running the University VPN on your computer.
Details on how to configure the client can be obtained from your supervisor and Resesearch Infrastructure can also supply the information when you register
Running the application
- The windows client connects to the CSF server to run your jobs. The jobs will run in the batch system (SGE).
- Minimum job size 1 core, maximum job size 32 cores.
- It is not possible to run high memory jobs using this software.
- In the ‘Job Control’ tab of your ‘calculation’ window on the client enter the number of cores you require.
- Note: Although it says ‘Parallel’, you can specify just 1 core, the configuration of the CSF will take care of making sure it runs in the correct queue.
- Click ‘Run’
The Research Infrastructure Team can only provide basic troubleshooting with regards to issues running jobs on the CSF. For help with how to use the Materials Studio software please speak to your supervisor/PI.
FAQ
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.
- Important: Once you have submitted your work DO NOT keep the client open as there is only one license available and other people may need to access it.
- Via the web: https://hlogin1-csf3.itservices.manchester.ac.uk:18888 using the login 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 matstudiouser
Changing your materials studio password
This is possible via the web interface: https://hlogin1-csf3.itservices.manchester.ac.uk:18888