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 that we set up for you specially for this workshop. Jack Deslippe can help if you have issues with your account.
To log in to Cori use the following command:
We recommend that you keep two ssh connections to Cori: one to run the interactive jobs, and another to read the instructions stored in the README.md files.
When you first log in to Cori, open the file ~/.bashrc.ext and add the following line (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!
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 2 -q interactive -C haswell -t 02:00:00 , followed by export OMP_THREADS=1.
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.
You can also use Jypiter 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 presentation if you would like to use Jupyter.