Quantum ESPRESSO is an open-source distribution of computer codes for quantum-mechanical materials modeling, based on density-functional theory, pseudopotentials, and plane waves, and renowned for its performance on a wide range of hardware architectures, from laptops to massively parallel computers, as well as for the breadth of its applications. In this paper, we present a motivation and brief review of the ongoing effort to port Quantum ESPRESSO onto heterogeneous architectures based on hardware accelerators, which will overcome the energy constraints that are currently hindering the way toward exascale computing.
Quantum ESPRESSO toward the exascale / Giannozzi, P.; Baseggio, O.; Bonfà, Pietro; Brunato, D.; Car, R.; Carnimeo, I.; Cavazzoni, C.; De Gironcoli, S.; Delugas, P.; Ferrari Ruffino, F.; Ferretti, A.; Marzari, N.; Timrov, I.; Urru, A.; Baroni, S.. - In: THE JOURNAL OF CHEMICAL PHYSICS. - ISSN 0021-9606. - 152:15(2020), p. 154105. [10.1063/5.0005082]
Quantum ESPRESSO toward the exascale
Bonfà Pietro;
2020-01-01
Abstract
Quantum ESPRESSO is an open-source distribution of computer codes for quantum-mechanical materials modeling, based on density-functional theory, pseudopotentials, and plane waves, and renowned for its performance on a wide range of hardware architectures, from laptops to massively parallel computers, as well as for the breadth of its applications. In this paper, we present a motivation and brief review of the ongoing effort to port Quantum ESPRESSO onto heterogeneous architectures based on hardware accelerators, which will overcome the energy constraints that are currently hindering the way toward exascale computing.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
