Design and performance characterization of electronic structure calculations on massively parallel supercomputers: a case study of GPAW on the Blue Gene/P architecture-Reference-Cited by-同舟云学术

Design and performance characterization of electronic structure calculations on massively parallel supercomputers: a case study of GPAW on the Blue Gene/P architecture

Published:2013-12-27 Issue:1 Volume:27 Page:69-93
ISSN:1532-0626
Container-title:Concurrency and Computation: Practice and Experience
language:en
Short-container-title:Concurrency Computat.: Pract. Exper.

Author:

Romero N.A.¹,Glinsvad C.²,Larsen A.H.³⁴,Enkovaara J.⁵⁶,Shende S.⁷,Morozov V.A.¹,Mortensen J.J.³

Affiliation:

1. Leadership Computing Facility; Argonne National Laboratory; Argonne, IL 60439 USA

2. Center for Individual Nanoparticle Functionality, Department of Physics; Technical University of Denmark; DK-2800 Kgs. Lyngby Denmark

3. Center for Atomic-scale Materials Design, Department of Physics; Technical University of Denmark; DK-2800 Kgs. Lyngby Denmark

4. Nano-bio Spectroscopy Group and ETSF Scientific Development Center, Departamento de Física de Materiales; Universidad del País Vasco, CSIC-UPV/EHU-MPC and DIPC; Avenida de Tolosa 72 E-20018 San Sebastián Spain

5. CSC - IT Center for Science Ltd.; P.O. Box 405 FI-02101 Espoo Finland

6. Department of Applied Physics, School of Science; Aalto University; P.O. Box 11100 FI-00076 AALTO Finland

7. Performance Research Laboratory; University of Oregon; Eugene, OR, 97403 USA

Funder

U.S. Department of Energy

European Research Council

Academy of Finland

Grupo Consolidado UPV/EHU del Gobierno Vasco

Tekes MASI-program

Publisher

Wiley

Subject

Computational Theory and Mathematics,Computer Networks and Communications,Computer Science Applications,Theoretical Computer Science,Software

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3. Validity of the single processor approach to achieving large-scale computing capabilities;Amdahl;American Federation of Information Processing Societies Conference Proceedings,1967

4. Real-space grid implementation of the projector augmented wave method;Mortensen;Physical Review B,2005

5. Electronic structure calculations with GPAW: a real-space implementation of the projector augmented-wave method;Enkovaara;Journal of Physics: Condensed Matter,2010

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