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.

Quantum ESPRESSO: One Further Step toward the Exascale

Carnimeo, Ivan
Primo
;
Ruffino, Fabrizio Ferrari;Giannozzi, Paolo
Ultimo
2023

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.
2023
Istituto Officina dei Materiali - IOM -
quantum espresso, electronic structure, dft, materials, hpc
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/20.500.14243/532672
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