Licensed software on Hellbender
There are multiple licensed software packages available as modules on the Hellbender cluster. For example Matlab, Mathematica, Schroedinger, VASP, Gaussian.
Licensed packages available to every user of the Hellbender cluster
There are several licensed packages on the Hellbender cluster that are available to every user of the cluster – for example Mathematica, Matlab, and a few others. You do not need to do anything to use those packages. However, keep in mind that the number of concurrent licenses is limited so occasionally all of the licenses for a specific title (for example Matlab package) may be in use so you will have to wait until at least one Matlab license becomes available.
Licensed packages for which we need to add your username to a specific group
Gaussian
In order to use some packages we need to add your username to specific group on the cluster and you can submit a request by emailing itrss@missouri.edu.
VASP 5 & 6, Schroedinger, Synopsys, etc.
To use some packages such as VASP (5 and 6), Schroedinger, Synopsys, we need to add your username to specific cluster groups. To be added to a VASP 5 or VASP 6 group, or Schroedinger group, the owner of the VASP/Scrhoedinger/Synopsys license (typically the PI of the lab who purchased the software) should email itrss@missouri.edu to request an addition of your username to the software package group.
You can load any software module, but you cannot run it if you are not a member of a specific group
Notice, even when you are not added, for example, to the vasp group you are still able to load a vasp module – there will be no error messages – however, you will not be able to run a vasp code if you are not a member of a vasp group. Trying to run vasp_std command will result in no such command failure.
To check if you are added to a proper vasp or any other software group you should do the “id” command:
In case of plmx7 user (shown above) you can see that user is a member of both vasp 6 (rss-vasp-6) and vasp 5 (rss-vasp-5) groups as well as schrodinger (rss-kireev-schrodinger) group.
If you load a vasp module and check for vasp executable after that by running “which vasp_std” command, you should see something like this:
Hence, confirming that you are able to run vasp_std command. You should test this in an interactive session before submitting your job.
If your username is not in the vasp groups “which vasp_std” command will result in something similar to this (even after you load vasp module)
For Additional Assistance
For additional assistance, please join the Research Facilitators in Office Hours. Article - Getting Hellbender/RDE Help