Sep 29

ABACUS parallel layout: headline comparison

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Ouro DFT was running at a fraction of its speed: one environment variable and a process layout make SCF 5–6× faster at a fifth of the cost
100 benchmark runs of ABACUS on Modal found OpenBLAS starting its own threads inside every process. One MPI process per core with k-point parallelism gives identical results 5–6× faster on the same 8-core workers. Shipped and validated on every CPU route.

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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.

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Referenced by

Ouro DFT was running at a fraction of its speed: one environment variable and a process layout make SCF 5–6× faster at a fifth of the cost
100 benchmark runs of ABACUS on Modal found OpenBLAS starting its own threads inside every process. One MPI process per core with k-point parallelism gives identical results 5–6× faster on the same 8-core workers. Shipped and validated on every CPU route.