Performance of the H2O-DFT-LS Benchmark on Noctua
| Nodes | Cores | Best time (s) | Config |
|---|---|---|---|
| 8 | 320 | 931.072 | 1 OMP thread per MPI task |
| 16 | 640 | 460.492 | 10 OMP thread per MPI task |
| 32 | 1280 | 253.097 | 1 OMP thread per MPI task |
| 64 | 2160 | 128.459 | 10 OMP thread per MPI task |
| 128 | 5120 | 65.774 | 5 OMP thread per MPI task |
| 256 | 5120 | 37.730 | 10 OMP thread per MPI task |
