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Sep 29

Ouro DFT MAE route benchmark: hardware, process layout, TB2J kernel

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Ouro DFT's MAE route: an idle A100, a slow TB2J loop, and a band cut that made results depend on the cell
MAE jobs now run on CPUs, 2–4× faster and 6–12× cheaper. A TB2J band cutoff that biased FePt by 10% and made the MAE depend on the cell is fixed; results now match self-consistent SOC to within 5 µeV. MAE also respects ferrimagnetic seeds and +U.

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Wall time, per-stage timing, GPU utilisation and cost for the /dft/magnetic/mae (TB2J) route. Cases are L1₀ FePt (2 and 16 atoms) and ferrimagnetic GdCo₅. Runs compare A100 and CPU workers, the ELPA, genelpa and cusolver solvers, and MPI process layouts, before and after the TB2J kernel rewrite. Every run in a case must give the same MAE. MAE values here still use TB2J's former 5.1 eV band cut; the accuracy dataset has the corrected values. Costs use Modal list prices.

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Ouro DFT's MAE route: an idle A100, a slow TB2J loop, and a band cut that made results depend on the cell
MAE jobs now run on CPUs, 2–4× faster and 6–12× cheaper. A TB2J band cutoff that biased FePt by 10% and made the MAE depend on the cell is fixed; results now match self-consistent SOC to within 5 µeV. MAE also respects ferrimagnetic seeds and +U.