Installation on JUWELS Booster (JSC)

Log into a JUWELS booster node either with ssh or by opening a terminal in the JupyterLabs (choose JUWELS as system and LoginNodeBooster as Partition).

Create a profile.optimas file in your home directory with the following content

module purge
module load Stages/2023
module load GCC
module load ParaStationMPI
module load CUDA
module load SciPy-bundle
module load mpi4py

you can do this from the command line by executing cat > ~/profile.optimas and pasting the lines above. To save the file, finalize by pressing Ctrl+D.

Load the source file

source ~/profile.optimas

Create a new environment for optimas

python -m venv $PROJECT/<username>/pyenvs/optimas_env

Activate the environment

source $PROJECT/<username>/pyenvs/optimas_env/bin/activate

Install optimas with all dependencies if you plan to do Bayesian optimization (see Dependencies for more details).

pip install 'optimas[all]'

Installing FBPIC and Wake-T (optional)

A common use case for optimas is to optimize the output of a plasma acceleration simulation with FBPIC or Wake-T (or both). If you need any of these tools, you can follow the instructions below to install them in your optimas_env environment.

Install FBPIC:

pip install cupy-cuda117
pip install fbpic

Install Wake-T:

pip install Wake-T

Install openPMD-viewer for data analysis

pip install openPMD-viewer

Running an optimas job

The following script can be used to submit an optimas job to the JUWELS booster (i.e., the booster partition). For testing, use the develbooster partition instead. This script assumes that you need one node with 4 GPUs and that your optimas script is called run_optimization.py.

Make sure to replace project_account, user_email and username with your data.

#!/bin/bash

#SBATCH --job-name optimas
#SBATCH --nodes=1
#SBATCH --partition=booster
#SBATCH --account=<project_account>
#SBATCH --time=12:00:00
#SBATCH --output=stdout
#SBATCH --error=stderr
#SBATCH --mail-type=END
#SBATCH --mail-user=<user_email>

# Activate environment
source ~/profile.optimas
source $PROJECT/<username>/pyenvs/optimas_env/bin/activate

python run_optimization.py