Q<scp>uantum</scp> ESPRESSO toward the exascale
Paolo GiannozziCNR-IOM, Istituto dell’Officina dei Materiali, SISSA 2 , I-34136 Trieste,Oscar BaseggioSISSA – Scuola Internazionale Superiore di Studi Avanzati 4 , via Bonomea 265, I-34136 Trieste,Pietro BonfàCentro S3, CNR-Istituto Nanoscienze 6 , via Campi 213/A, I-41125 Modena,Davide BrunatoSISSA – Scuola Internazionale Superiore di Studi Avanzati 4 , via Bonomea 265, I-34136 Trieste,Roberto CarDepartment of Chemistry, Princeton University 7 , Princeton, New Jersey 08544,Ivan CarnimeoSISSA – Scuola Internazionale Superiore di Studi Avanzati 4 , via Bonomea 265, I-34136 Trieste,Carlo CavazzoniCINECA 8 , Via Magnanelli 6/3, I 40033 Casalecchio di Reno, Bologna,Stefano de GironcoliCNR-IOM, Istituto dell’Officina dei Materiali, SISSA 2 , I-34136 Trieste,Pietro DelugasQuantum ESPRESSO Foundation 3 , Cambridge Road Ind Estate, Milton, Cambridge CB24 6AZ,Fabrizio Ferrari RuffinoCNR-IOM, Istituto dell’Officina dei Materiali, SISSA 2 , I-34136 Trieste,Andrea FerrettiCentro S3, CNR-Istituto Nanoscienze 6 , via Campi 213/A, I-41125 Modena,Nicola MarzariQuantum ESPRESSO Foundation 3 , Cambridge Road Ind Estate, Milton, Cambridge CB24 6AZ,I TimrovTheory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne (EPFL) 9 , CH-1015 Lausanne,Andrea UrruSISSA – Scuola Internazionale Superiore di Studi Avanzati 4 , via Bonomea 265, I-34136 Trieste,Stefano BaroniCNR-IOM, Istituto dell’Officina dei Materiali, SISSA 2 , I-34136 Trieste,
2020en
ABI
Аннотация
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.
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Цитирования и источники
Цитирований: 3Использованных источников: 0