Table 1.
Sequential Execution Time in Seconds Per Time Step and Nanoseconds Per Day for SCC-DFTB, PM3, ReaxFF, PuReMD, MM, HF, and DFT Calculationsa
| method | seconds/iteration (relative wrt MM) | time step (fs) | ns/day (relative wrt PuReMD) |
|---|---|---|---|
| SCC-DFTB | 3.088 × 10−3 (39.8) | 0.5 | 13.99 (0.2) |
| PM3 | 1.83 × 10−3 (23.6) | 0.5 | 23.61 (0.4) |
| ReaxFF | 6.25 × 10−4 (8.1) | 0.25 | 34.56 (0.6) |
| PuReMD | 3.63 × 10−4 (4.7) | 0.25 | 59.50 (1.0) |
| MM | 7.75 × 10−5 (1.0) | 1 | 1114.84 (18.7) |
| HF | 1.833 (23,651.6) | ||
| DFT | 2.762 (35,638.7) |
a
B3LYP functional and the 6–31G* basis set were used for the HF and DFT geometry optimization calculations.