Performance of the H2O-DFT-LS Benchmark on ARCHER
| Nodes | Cores | Best time (s) | Config |
|---|---|---|---|
| 64 | 1536 | 351.257 | 6 OMP threads per MPI task |
| 128 | 3072 | 178.352 | 6 OMP threads per MPI task |
| 256 | 6144 | 95.393 | 6 OMP threads per MPI task |
| 512 | 12288 | 54.32 | 6 OMP threads per MPI task |
| 1024 | 24576 | 35.687 | 2 OMP threads per MPI task |
| 1536 | 36864 | 29.105 | 2 OMP threads per MPI task |
| 2048 | 49152 | 28.476 | 4 OMP threads per MPI task |
