Unified Access To Kohn-Sham DFT Solvers for Different Scales and HPC: The ELSI Project

ORAL

Abstract

One major bottleneck in Kohn-Sham DFT is the solution of the Kohn-Sham eigenvalue equation to obtain the density matrix, which limits achievable system size. In this talk, we present updates to the ELectronic Structure Infrastructure (ELSI), an open-source effort that facilitates access to efficient Kohn-Sham solvers via a unified, code-independent interface for different system size scales, system types, and HPC architectures. Features that will be presented include support for several solver libraries (ELPA, libOMM, PEXSI, SIPs, CheSS) and a flexible, massively-parallel density-matrix-based restart method. Comparative benchmarks up to ten thousands of atoms on leading HPC resources will be shown. Special attention will be paid to the performance and scaling benchmark set created for this work, which is designed to be applicable to other aspects of electronic structure theory. These benchmarks will be the foundation of a decision layer to automatically select the optimal solver for a given problem based on the performance profile of the underlying HPC architecture.

*This work is supported by the National Science Foundation under Grant Number 1450280.

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Presenters

  • William Huhn

    • Department of Mechanical Engineering and Materials Science, Duke University

Authors

  • William Huhn

    • Department of Mechanical Engineering and Materials Science, Duke University

  • Alberto Garcia

    • Institut de Ciència de Materials de Barcelona (ICMAB-CSIC)

  • Luigi Genovese

    • CEA Grenoble
    • INAC - CEA

  • Ville Havu

    • COMP/Department of Applied Physics, Aalto University

  • Mathias Jacquelin

    • Lawrence Berkeley National Laboratory

  • Weile Jia

    • Lawrence Berkeley National Laboratory

  • Murat Keceli

    • Chemical Sciences and Engineering Division, Argonne National Laboratory

  • Raul Laasner

    • Department of Mechanical Engineering and Materials Science, Duke University

  • Yingzhou Li

    • Department of Mathematics, Duke University

  • Lin Lin

    • Department of Mathematics, University of California Berkeley

  • Jianfeng Lu

    • Department of Mathematics, Duke University
    • Mathematics, Duke University

  • Stephan Mohr

    • Barcelona Supercomputing Center

  • Nkwe Monama

    • Centre for High Performance Computing, Council for Scientific and Industrial Research

  • Happy Sithole

    • Centre for High Performance Computing, Council for Scientific and Industrial Research

  • Alvaro Vazquez-Mayagoitia

    • ALCF, Argonne National Laboratory
    • Argonne Leadership Computing Facility, Argonne National Laboratory

  • Chao Yang

    • Lawrence Berkeley National Laboratory
    • Computational Research Division, Lawrence Berkeley National Laboratory

  • Haizhao Yang

    • Department of Mathematics, National University of Singapore
    • Mathematics, National University of Singapore

  • Victor Yu

    • Department of Mechanical Engineering and Materials Science, Duke University

  • Volker Blum

    • Duke University
    • Department of Mechanical Engineering and Materials Science, Duke University
    • Mechanical Engineering and Materials Science and Chemistry, Duke University