Research Computing

Eric Spangler demonstrates “An Introduction to Containers: How to set up an environment to run your software". This applies to many of the most popular software titles in advanced computing including Conda/MiniConda, AlphaFold, NVIDIA GPU Containers, NAMD, LAMMPS, Git-pulled software, and many more using Singularity, our primary container software (similar to Docker, but for HPCs). It will show the portability of containers and how to move between your computer, BigBlue, iTiger, cloud providers or wherever you might want to run them.

Brian Wentzloff from the Research Computing group will discusses version control for researchers using Github. Much modern research is built on code, data, and collaboration. But too often, our work lives in files named final_final_really_final_v3.sh. In this talk, we’ll explore how Git and GitHub can serve as a lab notebook for your code, capturing every change, every experiment, and every result in a way that’s searchable, shareable, and reproducible. We’ll look at common problems like lost provenance, overwritten scripts, and vanishing student projects, and show how version control offers a simple, powerful foundation for scientific integrity. Whether you’re managing pipelines, container definitions, or paper drafts, Git and GitHub can bring order, transparency, and longevity to your research.

Brinton Eldridge, PhD candidate in Chemistry and GA for the Research Computing group discusses Basics on Submission Scripts: SLURM Header and Flags. On BigBlue, SLURM serves as our job scheduler, and it is in charge of efficiently allocating resources across the cluster. This talk will provide a, hopefully, comprehensive walkthrough of the key headers in SLURM submission scripts. You might have noticed them at the top of your submission files: they start with `--SBATCH`. We will talk about critical resource-requesting flags such as those for CPU cores, memory, time limits, and partition specifications. Additionally, we’ll explain best practices for optimization and common pitfalls to avoid. This talk will be perfect for those of you who have always used the same headers. Understanding what each header is used for is vital if you ever change your scripts or need your job scheduled sooner.