TY - JOUR
T1 - Quantum ESPRESSO toward the exascale
AU - Giannozzi, Paolo
AU - Baseggio, Oscar
AU - Bonfà, Pietro
AU - Brunato, Davide
AU - Car, Roberto
AU - Carnimeo, Ivan
AU - Cavazzoni, Carlo
AU - De Gironcoli, Stefano
AU - Delugas, Pietro
AU - Ferrari Ruffino, Fabrizio
AU - Ferretti, Andrea
AU - Marzari, Nicola
AU - Timrov, Iurii
AU - Urru, Andrea
AU - Baroni, Stefano
N1 - Funding Information:
This work was partially funded by the EU through the MAX Center of Excellence for HPC applications (Project No. 824143). We acknowledge the financial and administrative support from the QUANTUM ESPRESSO Foundation.90 N.M. and I.T. acknowledge support from the Swiss National Science Foundation (SNSF) (Grant No. 200021-179138) and its National Center of Competence in Research (NCCR) MARVEL. Valuable technical support from NVIDIA is gratefully acknowledged. QUANTUM ESPRESSO has received contributions from many people in addition to the authors of this article, that we gratefully acknowledge. In particular, we would like to thank the following colleagues who have contributed to different stages of the design and implementation of the QE-GPU code: Fabio Affinito, Anoop Chandran, Brandon Cook, Massimiliano Fat-ica, Ivan Girotto, Thorsten Kurth, Miloš Marić, Everett Philips, Josh Romero, and Filippo Spiga.
Publisher Copyright:
© 2020 Author(s).
PY - 2020/4/21
Y1 - 2020/4/21
N2 - 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.
AB - 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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U2 - 10.1063/5.0005082
DO - 10.1063/5.0005082
M3 - Article
C2 - 32321275
AN - SCOPUS:85084286316
SN - 0021-9606
VL - 152
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
IS - 15
M1 - 154105
ER -