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Billion atom molecular dynamics simulations of carbon at extreme conditions and experimental time and length scales
KTH, School of Engineering Sciences (SCI), Physics, Condensed Matter Theory.ORCID iD: 0000-0001-7531-3210
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2021 (English)In: SC '21: Proceedings of the International Conference for High Performance Computing, Networking, Storage and Analysis, Association for Computing Machinery (ACM) , 2021Conference paper, Published paper (Refereed)
Abstract [en]

Billion atom molecular dynamics (MD) using quantum-Accurate machine-learning Spectral Neighbor Analysis Potential (SNAP) observed long-sought high pressure BC8 phase of carbon at extreme pressure (12 Mbar) and temperature (5,000 K). 24-hour, 4650 node production simulation on OLCF Summit demonstrated an unprecedented scaling and unmatched real-world performance of SNAP MD while sampling 1 nanosecond of physical time. Efficient implementation of SNAP force kernel in LAMMPS using the Kokkos CUDA backend on NVIDIA GPUs combined with excellent strong scaling (better than 97% parallel efficiency) enabled a peak computing rate of 50.0 PFLOPs (24.9% of theoretical peak) for a 20 billion atom MD simulation on the full Summit machine (27,900 GPUs). The peak MD performance of 6.21 Matom-steps/node-s is 22.9 times greater than a previous record for quantum-Accurate MD. Near perfect weak scaling of SNAP MD highlights its excellent potential to advance the frontier of quantum-Accurate MD to trillion atom simulations on upcoming exascale platforms.

Place, publisher, year, edition, pages
Association for Computing Machinery (ACM) , 2021.
Series
International Conference for High Performance Computing, Networking, Storage and Analysis, SC, ISSN 2167-4329
Keywords [en]
carbon, extreme conditions, machine-learning interatomic potentials, molecular dynamics
National Category
Software Engineering
Identifiers
URN: urn:nbn:se:kth:diva-312842DOI: 10.1145/3458817.3487400ISI: 000946520100095Scopus ID: 2-s2.0-85117901197OAI: oai:DiVA.org:kth-312842DiVA, id: diva2:1663335
Conference
33rd International Conference for High Performance Computing, Networking, Storage and Analysis: Science and Beyond, SC 2021, 14 November 2021 through 19 November 2021
Note

QC 20220602

Part of proceedings: ISBN 978-145038442-1

Available from: 2022-06-02 Created: 2022-06-02 Last updated: 2023-09-21Bibliographically approved

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Belonoshko, Anatoly

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CiteExportLink to record
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Citation style
  • apa
  • ieee
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  • Other style
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  • de-DE
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Output format
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