Performance optimization of Qbox and WEST on Intel Knights Landing

ORAL

Abstract

We present the optimization of electronic structure codes Qbox and WEST targeting the Intel\textregistered Xeon Phi\texttrademark processor, codenamed Knights Landing (KNL). Qbox is an ab-initio molecular dynamics code based on plane wave density functional theory (DFT) and WEST is a post-DFT code for excited state calculations within many-body perturbation theory. Both Qbox and WEST employ highly scalable algorithms which enable accurate large-scale electronic structure calculations on leadership class supercomputer platforms beyond 100,000 cores, such as Mira and Theta at the Argonne Leadership Computing Facility. In this work, features of the KNL architecture (e.g. hierarchical memory) are explored to achieve higher performance in key algorithms of the Qbox and WEST codes and to develop a road-map for further development targeting next-generation computing architectures. In particular, the optimizations of the Qbox and WEST codes on the KNL platform will target efficient large-scale electronic structure calculations of nanostructured materials exhibiting complex structures and prediction of their electronic and thermal properties for use in solar and thermal energy conversion device.

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Authors

  • Huihuo Zheng

    Argonne National Laboratory

  • Christopher Knight

    Argonne National Laboratory

  • Giulia Galli

    Univ of Chicago and Argonne National Laboratory, Univ of Chicago, University of Chicago; Argonne National Laboratory, Institute for Molecular Engineering, University of Chicago; Argonne National Laboratory, Institute for Molecular Engineering, University of Chicago and Materials Science Division, Argonne Natl Lab, Institute for Molecular Engineering, University of Chicago; Materials Science Division, Argonne National Laboratory, Institute for Molecular Engineering, University of Chicago, Chicago, IL 60637 and Materials Science Division, Argonne National Laboratory, Lemont, IL, Institute for Molecular Engineering, University of Chicago and Argonne Natl Lab, University of Chicago, Chicago, IL 60637, USA, The University of Chicago, Institute for Molecular Engineering and Argonne National Laboratory, Argonne National Laboratory and University of Chicago, Institute for Molecular Engineering, University of Chicago and Materials Science Division, Argonne National Laboratory, University of Chicago, The University of Chicago, University of Chicago and Argonne National Laboratory

  • Marco Govoni

    Institute for Molecular Engineering, University of Chicago; Materials Science Division, Argonne National Laboratory, Argonne National Laboratory and University of Chicago, Materials Science Division, Argonne National Laboratory and Institute for Molecular Engineering, University of Chicago and, University of Chicago and Argonne National Laboratory

  • Francois Gygi

    Department of Computer Science, University of California Davis, Davis, CA 95616, University of California, Davis, CA 95616, USA, University of California, Davis, University of California Davis