| kpar | n_atoms | speedup | mpi_ranks | structure | best_wall_s | worker_cores |
|---|---|---|---|---|---|---|
| 1 | 8 | 1 | 1 | NiO | 389.9 | 8 |
| 8 | 8 | 6.2 | 8 | NiO | 62.7 | 8 |
| 16 | 8 | 9.6 | 16 | NiO | 40.7 | 16 |
| 32 | 8 | 17.8 | 32 | NiO | 21.9 | 32 |
| 1 | 32 | 1 | 1 | FeCo 2x1x1 | 1035.7 | 8 |
| 8 | 32 | 5.4 | 8 | FeCo 2x1x1 | 192.4 | 8 |
| 16 | 32 | 6.8 | 16 | FeCo 2x1x1 | 152.1 | 16 |
| 32 | 32 | 12.8 | 32 | FeCo 2x1x1 | 80.9 | 32 |
Best-of-two wall times for an Ouro DFT SCF (ABACUS v3.10.1, LCAO DZP, 100 Ry, kspacing 0.3, forces + stress) under the production layout and the fixed layouts, on Modal. relative_cost = (wall × cores) / production. All runs agree with production to ≤0.01 meV. Full per-run data: file 039a2753-a48b-4600-8a9d-02231f41afd1.
| Column | Range | Mean | Filled |
|---|---|---|---|
| structure | 2 distinct | — | 100% |
| n_atoms | 8–32 | 20 | 100% |
| configuration | 4 distinct | — | 100% |
| worker_cores | 8–32 | 16 | 100% |
| mpi_ranks | 1–32 | 14.25 | 100% |
| threads_per_rank | 1–8 | 2.75 | 100% |
| kpar | 1–32 | 14.25 | 100% |
| best_wall_s | 21.9–1,036 | 247 | 100% |
| speedup | 1–17.8 | 7.575 | 100% |
| relative_cost | 0.16–1 | 0.4225 | 100% |
| max_abs_dE_meV | 0–0.01 | 0.00125 | 100% |