BerkeleyGW Workshop: Set-up Instructions
Account set up
You should first check that you have an account on Perlmutter, either from before the workshop or a training account you have applied specially for this workshop. If you have applied for a training account, you should have obtained the credential (a username of the form train### and password). If you have issues with your account, please use the #training-account channel on Slack.
We use Jupyter to access the BerkeleyGW examples. This allows you easily browse through the instructions (README.md files) and display plots. We have put together a mini tutorial about how to use JupyterLab.
Please see the above Jupyter instruction for logging in. Or, consider using a terminal by
Scratch directory and interactive jobs
Please, run all your calculations in the scratch space in an interactive job. After you log in to Perlmutter start an interactive job with the special bgw_interactive script, and go to the $SCRATCH directory:
We have a limited reservation on Perlmutter, so, please, do not start more than one interactive queue simultaneously with the bgw_interactive command!
If you need to terminate an interactive session use Ctrl+d on the terminal you started the session.
Working with tutorial examples
All example files are stored in the $BGW_TUTORIAL directory. For each tutorial session, you will need to copy the files associated to each example into your own scratch space and then follow the corresponding instructions. For example, in the first hands-on session, you will copy the 1-silicon example files using the following commands:
Important: Always read the README.md files before running anything! They contain the required steps for the calculations and questions to make sure you understand the process to run a GW-BSE calculation.