Materials and Molecular Modelling at the Exascale

Thomas Keal; Alin-Marin Elena; Karen Stoneham; Matt Probert; Clotilde Cucinotta; Andrea Zen; Philip James Hasnip; Ian Bush; Matthew Watkins; Dario Alfe; Chris-Kriton Skylaris; Basile Curchod; Qiong Cai; Scott Woodley

doi:10.1109/MCSE.2022.3141328

Materials and Molecular Modelling at the Exascale

Thomas Keal, Alin-Marin Elena, Karen Stoneham, Matt Probert, Clotilde Cucinotta, Andrea Zen, Philip James Hasnip, Ian Bush, Matthew Watkins, Dario Alfe, Chris-Kriton Skylaris, Basile Curchod, Qiong Cai, Scott Woodley

Physics

Research output: Contribution to journal › Article › peer-review

Abstract

Progression of computational resources towards exascale computing makes possible simulations of unprecedented accuracy and complexity in the fields of materials and molecular modelling (MMM), allowing high fidelity in silico experiments on complex materials of real technological interest. However, this presents demanding challenges for the software used, especially the exploitation of the huge degree of parallelism available on exascale hardware, and the associated problems of developing effective workflows and data management on such platforms. As part of the UKs ExCALIBUR exascale computing initiative, the UK-led MMM Design and Development Working Group has worked with the broad MMM community to identify a set of high priority application case studies which will drive future exascale software developments. We present an overview of these case studies, categorized by the methodological challenges which will be required to realize them on exascale platforms, and discuss the exascale requirements, software challenges and impact of each application area.

Original language	English
Pages (from-to)	36-45
Number of pages	10
Journal	Computing in Science & Engineering
Volume	24
Issue number	1
DOIs	https://doi.org/10.1109/MCSE.2022.3141328
Publication status	Published - 7 Jan 2022

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© 2022 IEEE. This is an author-produced version of the published paper. Uploaded in accordance with the publisher’s self-archiving policy. Further copying may not be permitted; contact the publisher for details

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10.1109/MCSE.2022.3141328

Materials_and_Molecular_Modelling_at_the_Exascale
© 2022 IEEE. This is an author-produced version of the published paper. Uploaded in accordance with the publisher’s self-archiving policy. Further copying may not be permitted; contact the publisher for details
Accepted author manuscript, 367 KB

Particles At eXascale on HPC (PAX-HPC)
Hasnip, P. J. & Byrne, P. J. P.
EPSRC
1/12/21 → 25/03/25
Project: Research project (funded) › Research

Cite this

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AU - Hasnip, Philip James

AU - Bush, Ian

AU - Watkins, Matthew

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AU - Skylaris, Chris-Kriton

AU - Curchod, Basile

AU - Cai, Qiong

AU - Woodley, Scott

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Materials and Molecular Modelling at the Exascale

Abstract

Bibliographical note

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Projects

Particles At eXascale on HPC (PAX-HPC)

Cite this