Home

Welcome to the Frost group HPC wiki.

Tips and tricks for using the EPSRC National ARCHER2 facility https://docs.archer2.ac.uk/, and Imperial College's CX1 https://www.imperial.ac.uk/admin-services/ict/self-service/research-support/rcs/computing/high-throughput-computing/.

We mainly do quantum chemistry (Gaussian, NWCHEM) and electronic structure (VASP, GPAW) calculations, and molecular dynamics (GROMACS) simulations on high performance clusters.

---

Bin files & job processing scripts

https://github.com/jarvist/archer-bin - Jarv's Bin files for ARCHER2 (mainly bashrc, some job scripts)

https://github.com/Frost-group/hpc-bin - Jarv's general HPC bin files (originally CX1, post-processing scripts)

---

Fairly current info

Jarv's Pymol Horrors - 2015-2024

Imperial HX1

Older info that may or may not be useful

Jarv's Guide to the HPC - 2015

Jarv's VASP Snippets - 2015