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  and early successes  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.
 T. W. Keal et al, “Materials and Molecular Modeling at the Exascale”, Computing in Science and Engineering 24(1), 36-45 (Jan-Feb 2022)
 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