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Speedups for 1000 step on‐the‐fly excited‐state QM/MM‐MD simulations at the SA‐CASSCF(8,8)/MINI‐4 level of theory.
| Number of CPUs | Number of threads | Number of cores | Elapsed time (sec) | Speedup |
|---|---|---|---|---|
| 64 | 8 | 512 | 30155.600 | 1 |
| 128 | 8 | 1024 | 22864.020 | 1.32 |
| 256 | 8 | 2048 | 19900.071 | 1.52 |
| 512 | 8 | 4096 | 18909.481 | 1.60 |
