Note: This documentation has been tested on Colosse. Some instructions may be different on other servers.
Materials Studio is a complete environment for modelling and simulation designed to allow researchers in materials science and chemistry to predict and understand the relations between the atomic and molecular structure of a material and its properties.
Materials Studio is a commercial application, each research group that would like to use it at Calcul Québec must therefore provide its own license.
Usage on Colosse
To use Materials Studio on Colosse, make sure that your project manager does indeed have a license for this commercial software. To see quickly if Materials Studio is available for you, after connecting to Colosse by ssh enter the command
[nom@serveur $] module avail
to list all of the available applications. You should see it appear in general at the bottom of the screen.
Remember that the mere presence of the application doesn't necessarily give you the right to use it. Speak with your project manager to verify the availability of this software for your research group.
SSH Configuration and Keys
Materials Studio uses a job submission procedure which requires the installation of an automatic authentification process between the compute nodes. As no information can be entered by the user during the communication between the nodes, it may be necessary to generate ssh keys. On some servers this step may be done automatically. To check to see if that's the case, you can use the command
[nom@serveur $] ssh localhost
The SSH connection should work without asking you anything. If this is not the case, you should generate ssh keys.
List of Available Applications
Running Materials Studio on Colosse
To submit jobs to the Moab scheduler, you need to create a job submission script as follows
Next you just need to submit the job with the command
[nom@serveur $] msub submit.sh