<scp>Quantum ESPRESSO</scp>: One Further Step toward the Exascale
Ivan Carnimeo, Fabio Affinito, Stefano Baroni, Oscar Baseggio, Laura Bellentani, Riccardo Bertossa, Pietro Delugas, Fabrizio Ferrari Ruffino, Sergio Orlandini, Filippo Spiga, Paolo Giannozzi
Abstract
We review the status of the Quantum ESPRESSO software suite for electronic-structure calculations based on plane waves, pseudopotentials, and density-functional theory. We highlight the recent developments in the porting to GPUs of the main codes, using an approach based on OpenACC and CUDA Fortran offloading. We describe, in particular, the results achieved on linear-response codes, which are one of the distinctive features of the Quantum ESPRESSO suite. We also present extensive performance benchmarks on different GPU-accelerated architectures for the main codes of the suite.