Acceleration of the Relativistic Dirac-Kohn-Sham Method with GPU: A Pre-Exascale Implementation of BERTHA and PyBERTHA.

ABSTRACT: In this paper, we present the recent advances in the computation of the Dirac-Kohn-Sham (DKS) method of the BERTHA code. We show here that the simple underlined structure of the FORTRAN code also favors efficient porting of the code to GPUs, leading to a particularly efficient hybrid CPU/GPU implementation (OpenMP/OpenACC), where the most computationally intensive part for DKS matrix evaluation (three-center two-electron integrals evaluated via the McMurchie-Davidson scheme) is efficiently offloaded to the GPU via compiler directives based on the OpenACC programming model. This scheme in combination with the use of a linear algebra library optimized for GPUs (cuBLAS, cuSOLVER) significantly accelerates the DKS calculations. In addition, the low-level integral kernel developed here at FORTR

SUBMITTER: Storchi L 

PROVIDER: S-EPMC11983715 | biostudies-literature | 2025 Apr

REPOSITORIES: biostudies-literature