CASTEP is a high-performance materials modelling program, which uses quantum mechanics to predict the physical, chemical and electronic properties of materials.
CASTEP is parallelised using OpenMP and MPI, and is widely used on HPC facilities, including ARCHER and ARCHER2, where it typically consumes 5% of monthly CPU cycles.
In this webinar I will introduce CASTEP and its capabilities, the research problems it can tackle, its research software engineering and parallelisation strategies, and how CASTEP’s parallel performance has improved through successive developments and innovations. Many of these improvements have been funded by the ARCHER and ARCHER2 eCSE programmes, and I will also present early results from a current ARCHER2 eCSE project.
This online session is open to all. It will use the Blackboard Collaborate platform.