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

The editors have requested minor, non-substantive changes to the VoR and, in accordance with ACM policies, a Corrected VoR was published on December 14, 2021. For reference purposes the VoR may still be accessed via the Supplemental Material section on this page.

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.