Performance of the H2O-DFT-LS Benchmark on HECToR
| Nodes | Cores | Best time (s) | Config |
|---|---|---|---|
| 64 | 2048 | 702.543 | 2 OMP threads per MPI task |
| 128 | 4096 | 366.577 | 2 OMP threads per MPI task |
| 256 | 8192 | 209.903 | 4 OMP threads per MPI task |
| 512 | 16384 | 179.102 | 8 OMP threads per MPI task |
| 1024 | 32768 | 166.131 | 4 OMP threads per MPI task |
| 1536 | 49152 | 107.103 | 4 OMP threads per MPI task |
| 2048 | 65536 | 98.256 | 8 OMP threads per MPI task |
