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arXiv · 2308.16317

High Performance GPU Accelerated MuST Software

Xiao Liang·Edward Hanna·Derek Simmel·Hang Liu·Yang Wang
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Abstract

The MuST package is a computational software designed for ab initio electronic structure calculations for solids. The Locally Self-consistent Multiple Scattering (LSMS) method implemented in MuST allows to perform the electronic structure calculation for systems with a large number of atoms per unit cell. For the LSMS method with muffin-tin potential approximation, the major computational challenge is the matrix inverse for the scattering matrix calculation, which could take more than 90\% of the computing time. However, the matrix inverse can be significantly accelerated by modern graphical-processing-units (GPUs). In this paper, we discuss our approach to the code acceleration by offloading the matrix inverse tasks to the GPUs through a Fortran-C interface from the Fortran code to the CUDA code. We report our performance results showing significant speedup ratio achieved to the calculations of NiAu alloy, a candidate for thermoelectric materials.

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Xiao Liang, Edward Hanna, Derek Simmel, Hang Liu, Yang Wang. 2023-08-30. High Performance GPU Accelerated MuST Software. https://arxiv.org/abs/2308.16317

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