REMAG brings GPU-first SIESTA to magnetic materials with up to 111x speedups
CatAstro_Piyush · x · 2026-10-11
Project 14 released REMAG, a GPU-first derivative of SIESTA purpose-built for magnetic materials: electronic states stay on GPU, information is reused between SCF iterations, and it's optimized for fully relativistic noncollinear calculations with spin-orbit coupling. Benchmarks show a 14.04x end-to-end speedup for 54-atom iron vs a passing upstream ELSI GPU config under strict convergence thresholds, with native ELPA GPU comparisons ranging 17.39x-110.69x (limited measurements, varies widely by compound). The team hopes it inspires bringing other scientific computing packages into the GPU era.
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