Table 5. Computational Cost (in CPU Hours) of CSP Investigationsa.
| LAM generation for global search | global search | low-energy structure refinement | total | |
|---|---|---|---|---|
| paracetamol | ||||
| neat | 1086 | 827 | 4133 | 6057 |
| cocrystal (per coformer) | N/A | 1863 | 1591 | 3470 |
| aspirin | ||||
| neat | 3837 | 463 | 2763 | 7078 |
| cocrystal (per coformer) | 0.00 | 1827 | 3304 | 5134 |
| carbamazepene | ||||
| neat | 260 | 729 | 4342 | 5114 |
| cocrystal (per coformer) | N/A | 2447 | 3154 | 5629 |
a
AMD EPYC 7742 processors were used for the global search, and AMD EPYC 7742 64-Core Processors or Intel(R) Xeon(R) CPU E5-2620 @ 2.00 GHz were used for LAM generation and refinement. Times quotes for cocrystals are averaged over all coformers studied. Totals include time required for analysis and clustering of structures between global search and refinement stages.