Research Enviroment for High Performance Computing from the Particle Accelerator

• Tech Stack: Singularity, Docker, Podman, Ansible, Jinja2, Slurm, Bash Language, Python

• Members: Me, José Geraldo De Carvalho, Dr. Paulo Sergio, Dr. Helder Vieira

Built and tested Singularity and Docker images for molecular dynamics and molecular docking tools to be deployed on the HPC cluster.

Handled with Ansible playbooks to install the enviroments to update each node, from the particle accelerator clusters of CPU and GPU.

Created the Linux clusters enviroment of processing, by installing Slurm for a parallel job execution and installing all the containers.The cluster named as "Tars" was for test application, which got only 3 nodes of CPU for some molecular models testing.