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- Nguyen-Cong, K. (author)
Billion atom molecular dynamics simulations of carbon at extreme conditions and experimental time and length scales
- Article/chapterEnglish2021
Publisher, publication year, extent ...
- 2021-11-13
- New York, NY, USA :Association for Computing Machinery (ACM),2021
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Numbers
- LIBRIS-ID:oai:DiVA.org:kth-312842
- https://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-312842URI
- https://doi.org/10.1145/3458817.3487400DOI
Supplementary language notes
- Language:English
- Summary in:English
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- SwePubSwePub
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- QC 20220602Part of proceedings: ISBN 978-145038442-1
- 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.
Subject headings and genre
- NATURVETENSKAP Data- och informationsvetenskap Programvaruteknik hsv//swe
- NATURAL SCIENCES Computer and Information Sciences Software Engineering hsv//eng
- carbon
- extreme conditions
- machine-learning interatomic potentials
- molecular dynamics
Added entries (persons, corporate bodies, meetings, titles ...)
- Willman, J. T. (author)
- Moore, S. G. (author)
- Belonoshko, AnatolyKTH,Kondenserade materiens teori(Swepub:kth)u14jwox1 (author)
- Gayatri, R. (author)
- Weinberg, E. (author)
- Wood, M. A. (author)
- Thompson, A. P. (author)
- Oleynik, I. I. (author)
- KTHKondenserade materiens teori (creator_code:org_t)
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- In:SC '21: Proceedings of the International Conference for High Performance Computing, Networking, Storage and AnalysisNew York, NY, USA : Association for Computing Machinery (ACM)
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