Enabling Exascale First-Principles Materials Simulations with the PAX Project
DescriptionThe emergence of massively-parallel, heterogeneous exascale HPC presents both a great opportunity, and a great challenge to first-principles materials modelling software. These challenges are being tackled by the Particles At eXascale (PAX-HPC) project, part of the UK's ExCALIBUR exascale readiness programme, which is re-engineering and re-imagining a range of simulation software, methods and algorithms for the exascale era. I will present ongoing work, challenges [1] and early successes [2] from the project, from new massively-parallel methods to GPU porting, code-coupling to interoperability, in key first-principles materials simulation programs such as CASTEP, CP2K, CRYSTAL, ONETEP, CASINO and ChemShell.
[1] T. W. Keal et al, “Materials and Molecular Modeling at the Exascale”, Computing in Science and Engineering 24(1), 36-45 (Jan-Feb 2022)
[2] M. J. Smith et al, “Portable Acceleration of Materials Modeling Software: CASTEP, GPUs and OpenACC”, Computing in Science and Engineering 24(1), 46-55 (Jan-Feb 2022)
TimeTuesday, June 2716:00 - 16:30 CEST
Event Type
Chemistry and Materials