This is a package provided by BIOVIA

• How to Check: Intermittent Issues with Ports for Materials Studio and Schrodinger

This license can only be used by CHPC registered users, which are associated with South African higher education institutions

To gain access to Material Studio you need to contact us via HelpDesk page https://users.chpc.ac.za/helpdesk or via email to helpdesk@chpc.ac.za

We can then ensure that you get added to the appropriate gateway and will then provide you with the installation files and instructions needed to setup the software on your laptop or desktop

Once added to a gateway you will receive a username and password (N.B. This is NOT the same as your cluster password) that should be used when submitting Material Science jobs to the CHPC cluster

N.B. PLEASE ENSURE THAT ALL JOBS ARE RUN WITH NUMBER OF CORES = 24 OR INCREMENTS OF 24 (E.G. 48, 72, 96).

THE NUMBER OF CORES SHOULD NEVER BE MORE THAN 96

Information relating to the following questions is very helpful for you and for us in assisting with your helpdesk MS query:

• Are you using the MS software which we provided for you to download? Please note Windows only not MAC or Linux.
• Which version of MS are you trying to run? MS2020 is the most up to date version we can run on Lengau owing to the CentOS version on the cluster.
• Have you run MS on Lengau successfully previously?
• Are you using the same PC and has anything changed on your PC?
• If you submit your calculation to your own PC (the client) does it work?
• What error message/s do you see?
• Do you belong to the accelrys Linux group on Lengau?
• Do you have a password for MS? Note it is different to your Lengau password.
• Does your CHPC research programme have available allocation?
• Do you belong to more than one CHPC research programme? If so, MS will not work (CPU hours cannot be allocated).
• Is accelrys listed as a member and user of your CHPC reseach programme?
• Your hosts file needs to be a text file but with no extension. Is this correct?
• MS software provides at least 2 diagnostic tests. What did these indicate?
• Have you tested MS via different networks, such as work, home, mobile?
• You may need to check whether your ICTS department has opened the ports required for MS, namely 1715, 1740, 18888 and 18890.
• Please check what the NMAP reveals for these ports and let us know. Are any filtered (blocked) or all open? Please see this linkhttps://wiki.chpc.ac.za/howto:port_issues//.