Effective use of Computational chemistry packages on SHARCNET


Computational Chemistry is a large and resource heavy user group at SHARCNET. Our chemistry researchers use many different third-party software packages but typically don't have a deep knowledge on how to use them efficiently on specific HPC clusters.

In this half-a-day session we will talk about a few commonly used chemistry software packages such as Gaussian, ADF, Quantum Espresso, NWChem, and VASP, with a focus on the usage efficiency on SHARCNET clusters. The topics covered are Nature of the software, Input/Output file structure, Resource requirements, memory/disk, runtime files, Job restart, and Common mistakes and debugging.

This session is for students and researchers engaged in Computational Chemistry research. We encourage the attendees to bring their questions for in-class discussions, and hope it will be an experience sharing and problem resolving session.

Instructor: Jemmy Hu, SHARCNET, University of Waterloo

Prerequisites: None

Course materials: