Table 2. Wavefunction calculation time and speed-up related to fragmentation for selected systems.
| System and time (s) without fragmentation (1 core, 12 cores) | Fragmentation model | Speed-up | ||
|---|---|---|---|---|
| 1 core | 12 cores naive | 12 cores load-balanced | ||
| Rubrene (2865, 296) | Model (1) | 20.0 | 6.3 | 15.3 |
| Model (2) | 13.5 | 6.6 | 9.7 | |
| SiH(Ph)3 (440, 48) | Model (2) | 2.3 | 0.94 | 1.9 |
| Pro2Ala4 (1787, 187) | fragHAR | 1.8 | 1.3 | 1.6 |
| Model (2) | 3.6 | 1.8 | 2.9 | |
| AHA (849, 93) | fragHAR | 2.6 | 1.3 | 2.4 |
| Model (2) | 5.3 | 1.3 | 3.4 | |
| Cyclosporine A (NA, 5125) | Model (2) | – | 13.8 | 55 |