====== Material Studio at CHPC ======

This is a package provided by [[https://www.3dsbiovia.com/products/collaborative-science/biovia-materials-studio/|BIOVIA]]

You will need to **edit your "//hosts.//" file** (with no extension). The edit is done by copying this //hosts// file to one of your own dirs such as Documents, edit there, and then copy file back (in the etc\ dir you can't easily edit directly). Do the copy as Administrator (and using Admin elsewhere may help too).

**Please make sure you add the following line** in the C:\Windows\System32\drivers\etc\hosts file

//10.128.15.123 mslogin.chpc.ac.za mslogin//

**Remove** any other line such as.

196.24.44.123 mslogin.chpc.ac.za mslogin

You also need to **Refresh Gateway Data** - found in the Server Console (Console can be found in the Tools dropdown menu).

Installation of MS has some differences to the document you have been sent, so **please note this document** below as well as the **original instructions**. 

{{ :howto:new-ms-install-guide.pdf |}}

Also please check when you are asked for MS password that the username in the box is **only your Lengau userid** (without anything else).

Intermittent Port Issues occurred previously, before we had the VPN, so **these types of issues** are no longer happening.

  * [[Port Issues|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**


===== Issues with Material Studio: What to Check =====
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 link//https://wiki.chpc.ac.za/howto:port_issues//.