Smith, Matthew, Tamerus, Arjen and Hasnip, Phil orcid.org/0000-0002-4314-4093 (2022) Portable Acceleration of Materials Modeling Software:CASTEP, GPUs, and OpenACC. Computing in Science and Engineering. pp. 46-55. ISSN 1521-9615
Abstract
In this article, we present work to port the CASTEP first-principles materials modeling program to accelerators using open accelerator (OpenACC). We discuss the challenges and opportunities presented by graphical processing units (GPU) architectures in particular, and the approach taken in the CASTEP OpenACC port. Whilst the port is still under active development, early performance results show that significant speed-ups may be gained, particularly for materials simulations using so-called "nonlocal functionals,"where speed-ups can exceed a factor of ten.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | Publisher Copyright: © 2022 The Author(s) |
Dates: |
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Institution: | The University of York |
Academic Units: | The University of York > Faculty of Sciences (York) > Physics (York) |
Depositing User: | Pure (York) |
Date Deposited: | 12 Apr 2022 10:20 |
Last Modified: | 08 Feb 2025 00:46 |
Published Version: | https://doi.org/10.1109/MCSE.2022.3141714 |
Status: | Published |
Refereed: | Yes |
Identification Number: | 10.1109/MCSE.2022.3141714 |
Related URLs: | |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:185650 |
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