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DTSTART:19700308T020000
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BEGIN:VEVENT
DTSTAMP:20211207T054725Z
LOCATION:240-241-242
DTSTART;TZID=America/Chicago:20211117T163000
DTEND;TZID=America/Chicago:20211117T170000
UID:submissions.supercomputing.org_SC21_sess250_gb104@linklings.com
SUMMARY:Billion Atom Molecular Dynamics Simulations of Carbon at Extreme C
 onditions and Experimental Time and Length Scales
DESCRIPTION:ACM Gordon Bell Finalist, Awards Presentation\n\nBillion Atom 
 Molecular Dynamics Simulations of Carbon at Extreme Conditions and Experim
 ental Time and Length Scales\n\nCong, Willman, Moore, Belonoshko, Gayatri.
 ..\n\nBillion atom molecular dynamics (MD) using quantum-accurate machine-
 learned Spectral Neighbor Analysis Potential (SNAP) observed long-sought h
 igh pressure BC8 phase of carbon at extreme pressure (12 Mbar) and tempera
 ture (5,000 K). 24-hour, 4650-node production simulation on OLCF Summit de
 monstrated unprecedented scaling and unmatched real-world performance of S
 NAP MD while sampling one nanosecond physical time. Efficient implementati
 on of SNAP force kernel in LAMMPS using the Kokkos CUDA backend on NVIDIA 
 GPUs combined with excellent strong scaling (better than 97% parallel effi
 ciency) enabled peak computing rate of 50.0 PFLOPS (24.9% of theoretical p
 eak) for a 20 billion atom MD simulation on the full Summit machine (27,90
 0 GPUs). The peak MD performance of 6.21 M atom 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 fron
 tier of quantum-accurate MD to trillion atom simulations on upcoming exasc
 ale platforms.\n\nTag: Accelerator-based Architectures, Computational Scie
 nce, Extreme Scale Computing, Performance, Quantum Computing, Scientific C
 omputing\n\nRegistration Category: Tech Program Reg Pass
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