BerkeleyGW Workshop: Set-up Instructions

Account set up

TRAINING ACCOUNT ASSIGNMENT at TACC

• We will add you to the training account allocation (register your email).

• If you don’t have a TACC account you’ll receive an email with instructions on how to create an account.

• Once you have been added to the allocation please let us know your account.

Logging in via Jupyter

You can alternativelly access Stampede3 and the BerkeleyGW examples via  Jupyter Notebook. 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 Jupyter Notebook.

Tutorial directory and interactive jobs

Examples directory: 

/work2/07506/mdelben/stampede3/BGW-2026

This folder is referred to as $BGW_TUTORIAL after you run the bgw_interactive (in the case you ssh) or bgw_env.sh (in the case of Jupyter) script.

The entire tutorial will be running on interactive session. 

• If you logged in via ssh, to create an  interactive session (and load the tutorial’s material) use the command:
  
  /work2/07506/mdelben/stampede3/BGW-2026/codes/bgw_interactive
  
  We have a limited reservation on TACC, 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.

• If you logged in via Jupyter you'll be already prompted into an interactive session, to load the tutorial’s material use the command:
  
  /work2/07506/mdelben/stampede3/BGW-2026/codes/bgw_env.sh
  
  Check mini tutorial about how to use Jupyter Notebook for more information.

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 1a-silicon example files using the following commands:

# Start an interactive job: chek instruction in the section above. 

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

# Go to the scratch space.

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.