| Autor: |
Stan Gerald Moore, Ivan Oleynik, Rahulkumar Gayatri, Mitchell Wood, Anatoly B. Belonoshko, Aidan P. Thompson, Evan S Weinberg, Jonathan Willman, Kien Nguyen-Cong |
| Rok vydání: |
2021 |
| Předmět: |
|
| Zdroj: |
SC |
| Popis: |
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. |
| Databáze: |
OpenAIRE |
| Externí odkaz: |
|
