Accelerating Large-Scale GW Calculations on Many-Core and Hybrid CPU+GPU HPC Systems

ORAL

Abstract

The novel electronic and optical properties found in complex materials represent the basis for the development of many emerging technologies. The rational design of such technologies requires an accurate quantum mechanical predictive capability (e.g., the GW approximation within many-body perturbation theory and beyond) that can run in reasonable timescales on available high performance computing (HPC) facilities. In this talk we summarize the advances in method development and code optimization of the BerkeleyGW software package targeted for many-core and hybrid CPU+GPU architectures. In particular showing how we have combined methods to reduce the prefactor of the calculations with an optimal implementation suitable for many-core architectures which allowed us to achieve excellent parallel scalability (>500k cores), high fraction of peak performance and thus excellent time to solution for systems up to thousands of atoms. We show how these developments can be combined to take advantages of GPU accelerators.

*Work supported by the Center for Computational Study of Excited-State Phenomena in Energy Materials (C2SEPEM) at LBL, as part of the Computational Materials Sciences Program,funded by the U.S.DOE under Contract No. DE-AC02-05CH11231. Computational resources provided by NERSC.

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Presenters

  • Mauro Del Ben

    • Lawrence Berkeley National Laboratory

Authors

  • Mauro Del Ben

    • Lawrence Berkeley National Laboratory

  • Felipe Da Jornada

    • Department of Physics, University of California, Berkeley
    • Department of Physics, University of California at Berkeley and Materials Sciences Division, Lawrence Berkeley National Laboratory
    • Physics, University of California at Berkeley
    • Lawrence Berkeley National Laboratory
    • University of California at Berkeley and Lawrence Berkeley National Laboratory
    • Physics, University of California, Berkeley
    • UC Berkeley and Lawrence Berkeley National Lab
    • Lawrence Berkeley National Lab
    • Lawrence Berkeley National Lab and University of California, Berkeley

  • Andrew Canning

    • Lawrence Berkeley National Laboratory

  • Steven G. Louie

    • Physics, UC Berkeley
    • University of California, Berkeley
    • Department of Physics, University of California, Berkeley
    • Physics Department, UC Berkeley and Lawrence Berkeley National Lab
    • Department of Physics, University of California at Berkeley and Materials Sciences Division, Lawrence Berkeley National Laboratory
    • Physics, University of California at Berkeley
    • University of California at Berkeley and Lawrence Berkeley National Lab
    • University of California at Berkeley and Lawrence Berkeley National Laboratory
    • Physics, University of California, Berkeley
    • UC Berkeley and Lawrence Berkeley National Lab
    • Physics, University of California - Berkeley
    • Physics and Materials Sciences, University of California at Berkeley and Lawrence Berkeley National Laboratory
    • Lawrence Berkeley National Lab and University of California, Berkeley
    • University of California - Berkeley, Lawrence Berkeley National Laboratory

  • Jack Deslippe

    • National Energy Research Scientific Computing Center (NERSC), Lawrence Berkeley National Laboratory