Table 2. Elapsed real time (wall time) of execution of the program which calculates atomic form factors using the THAM model with and without multipole expansion of atomic electron densities, and also the time for the first iteration of HAR (B3LYP/cc-pVTZ, wavefunction calculation/total time).
‘Serial’ represents serial execution (i.e. using only one thread on one CPU).
| Structure | Calculation time (s) | |||
|---|---|---|---|---|
| No multipole expansion (serial) | Multipole expansion (serial) | Multipole expansion (parallel with 10 CPU cores) | HAR (parallel with 10 CPU cores)wavefunction/all | |
| Carbamazepine | 1048 | 24 | 5.5 | 106/122 |
| Gly-L-Ala | 107 | 4.0 | 1.3 | 38/41 |
| NAC·H2O | 465 | 13 | 3.4 | 47/57 |
| Urea | 37 | 3.8 | 0.8 | 6/9 |
| Xylitol | 488 | 9.7 | 2.7 | 35/40 |