Billion atom molecular dynamics simulations of carbon at extreme conditions and experimental time and length scales

• 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.

Ämnesord

NATURVETENSKAP  -- Data- och informationsvetenskap -- Programvaruteknik (hsv//swe)

NATURAL SCIENCES  -- Computer and Information Sciences -- Software Engineering (hsv//eng)

Nyckelord

carbon

extreme conditions

machine-learning interatomic potentials

molecular dynamics

Publikations- och innehållstyp

ref (ämneskategori)

kon (ämneskategori)