Table 1.
CPU time in core hours needed by the original and hybrid TOR-TILD method and the newly proposed approach for computing the ab initio free energy surface of liquid TaCrVW on a 5 × 6 (V, T) grid using LDA
| Original | Hybrid | New | ||
|---|---|---|---|---|
|
potential fitting |
t(solid EAM) | 15,360 | 15,360 | 15,360 |
| t(liquid EAM) | 15,360 | – | – | |
| t(liquid lowMTP) | – | 15,360 | 15,360 | |
| t(liquid highMTP) | – | – | 36,000 | |
|
free energy calculation |
t(Step 1) | 630 | 630 | 630 |
| t(Step 2) | 25 | 110 | 110 | |
| t(Step 3) | 52 | 2319 | 2319 | |
| t(Step 4) | 5,526,720 | 990,960 | 23 | |
| t(Step 5) | 360,000 | 360,000 | 216,000 | |
| t(total) | 5,918,147 | 1,384,739 | 285,802 |
The time for fitting the potentials is also listed and included in the total time. Steps 1–5 are defined in Section “Details of the methodology”.