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DTSTART;TZID=Europe/Stockholm:20230627T160000
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UID:submissions.pasc-conference.org_PASC23_sess128_msa160@linklings.com
SUMMARY:Enabling Exascale First-Principles Materials Simulations with the 
 PAX Project
DESCRIPTION:Minisymposium\n\nPhil Hasnip (University of York)\n\nThe emerg
 ence of massively-parallel, heterogeneous exascale HPC presents both a gre
 at opportunity, and a great challenge to first-principles materials modell
 ing software. These challenges are being tackled by the Particles At eXasc
 ale (PAX-HPC) project, part of the UK's ExCALIBUR exascale readiness progr
 amme, which is re-engineering and re-imagining a range of simulation softw
 are, methods and algorithms for the exascale era. I will present ongoing w
 ork, challenges [1] and early successes [2] from the project, from new mas
 sively-parallel methods to GPU porting, code-coupling to interoperability,
  in key first-principles materials simulation programs such as CASTEP, CP2
 K, CRYSTAL, ONETEP, CASINO and ChemShell.<br />[1] T. W. Keal et al, “Mate
 rials and Molecular Modeling at the Exascale”, Computing in Science and En
 gineering 24(1), 36-45 (Jan-Feb 2022)<br />[2] M. J. Smith et al, “Portabl
 e Acceleration of Materials Modeling Software: CASTEP, GPUs and OpenACC”, 
 Computing in Science and Engineering 24(1), 46-55 (Jan-Feb 2022)\n\nDomain
 : Chemistry and Materials\n\nSession Chair: Fabio Affinito (CINECA)
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