Quantum ESPRESSO towards performance portability: GPU offload with OpenMP
Fabrizio Ferrari Ruffino, Laura Bellentani, Giacomo Rossi, Fabio Affinito, Stefano Baroni, Oscar Baseggio, Pietro Delugas, Paolo Giannozzi, Jakub Kurzak, Ye Luo, Ossian O’Reilly, Sergio Orlandini, Ivan Carnimeo · Procedia Computer Science · 2024
In recent years, significant strides have been made to enable Quantum ESPRESSO (QE) to operate on heterogeneous HPC architectures, effectively harnessing the computational capabilities of GPUs. Initially, emphasis has been placed on NVIDIA-based hardware and software infrastructure. Nonetheless, the HPC landscape is multifaceted and intricate, prompting the project to prioritize achieving peak performance across various GPU models. To this end, efforts are being directed towards empowering QE to leverage AMD and Intel GPUs through OpenMP offload directives. In this paper, coding approach and benchmark tests of the OpenMP porting of Plane-Wave Self-Consistent Field (PWSCF) code is presented and discussed.