Table 4. Timings for steps (1)–(4) for a number of the systems used in this work.
Step (1) timing given for the first iteration of HAR for calculations with load-balancing, time for steps (3) and (4) is an average over HAR iterations, ‘HAR time (estimate)’ corresponds to the estimated time of refinement with the use of load-balancing
| HAR with fragmentation | HAR without fragmentation | |||||||
|---|---|---|---|---|---|---|---|---|
| Time (s) | ||||||||
| System | Resolution (Å) | No. iterations | Step (1) with load-balancing | Step (3) | Step (4) | HAR time (estimate) | No. iterations | HAR time (s) |
| Cyclosporine A | 0.55 | 6 | 79 | 369 | 796 | 9060 | 5 | 34142 |
| Pro2Ala4 | 0.38 | 5 | 50 | 141 | 72 | 1336 | 5 | 1828 |
| 0.80 | 5 | 50 | 16 | 8 | 462 | 4 | 833 | |
| MUHBOI | 0.76 | 22 | 257 | 18 | 7 | 3724 | 15 | 8879 |
| LETHIE | 0.82 | 5 | 56 | 30 | 77 | 944 | 4 | 4847 |
| Rubrene | 0.45 | 6 | 15 | 21 | 11 | 214 | 6 | 2703 |
| 0.80 | 5 | 15 | 4 | 4 | 171 | 6 | 1939 | |