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.

Jupyter

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.

Logging in

Please see the above Jupyter instruction for logging in. Or, consider using a terminal by

ssh train###@perlmutter.nersc.gov

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:

module use /global/cfs/projectdirs/mp149/BGW-2024/local_mod/

module load berkeleygw-tutorial

bgw_interactive

cd $SCRATCH

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:

# Start an interactive job and go to the scratch space.

# ** Do not start more than one interactive job! **

module use /global/cfs/projectdirs/mp149/BGW-2024/local_mod/

module load berkeleygw-tutorial

bgw_interactive

cd $SCRATCH

# List all examples available

ls $BGW_TUTORIAL

# Copy the desired example to your directory, e.g., 1a-silicon_mfs

cp -rP $BGW_TUTORIAL/1a-silicon_mfs .

# Go to your local folder and follow instructions

cd 1a-silicon-mfs

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.

Make sure you also take a look into the Resources pages for useful documents, and the FAQ for solutions of common problems.