BerkeleyGW Workshop: Set-up Instructions
Account set up
You should first check that you have an account on Cori, 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 #account-management 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.
When you first log in to Cori, open the file ~/.bashrc.ext and add the following lines (anywhere is fine):
Then, log off and log in to Cori again.
Note: if you are using another shell, like csh, edit ~/.cshrc.ext instead.
Scratch directory and interactive jobs
Please, run all your calculations in the scratch space in an interactive job. After you log in to Cori (and after you modified your ~/.bashrc.ext file) start an interactive job with the special bgw_interactive script, and go to the $SCRATCH directory:
We have a limited reservation on Cori, 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.
Note: if you are logging in to Cori using your previous existing NERSC account, you won't be able to access the reservation, and you will need to manually start the interactive job with the command salloc -N 1 -C knl -t 01:00:00 -S 4 -p regular , followed by export OMP_NUM_THREADS=2.
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.