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Billion atom molecu...
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Nguyen-Cong, K.
(författare)
Billion atom molecular dynamics simulations of carbon at extreme conditions and experimental time and length scales
- Artikel/kapitelEngelska2021
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2021-11-13
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New York, NY, USA :Association for Computing Machinery (ACM),2021
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LIBRIS-ID:oai:DiVA.org:kth-312842
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https://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-312842URI
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https://doi.org/10.1145/3458817.3487400DOI
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Språk:engelska
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Sammanfattning på:engelska
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QC 20220602Part of proceedings: ISBN 978-145038442-1
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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.
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Biuppslag (personer, institutioner, konferenser, titlar ...)
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Willman, J. T.
(författare)
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Moore, S. G.
(författare)
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Belonoshko, AnatolyKTH,Kondenserade materiens teori(Swepub:kth)u14jwox1
(författare)
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Gayatri, R.
(författare)
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Weinberg, E.
(författare)
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Wood, M. A.
(författare)
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Thompson, A. P.
(författare)
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Oleynik, I. I.
(författare)
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KTHKondenserade materiens teori
(creator_code:org_t)
Sammanhörande titlar
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Ingår i: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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