Performance Tuning of Fock Matrix and Two-Electron Integral Calculations for NWChem on Leading HPC Platforms

  • Hongzhang Shan
  • Brian Austin
  • Wibe De Jong
  • Leonid Oliker
  • N. J. Wright
  • Edoardo Apra
Conference paper
Part of the Lecture Notes in Computer Science book series (LNCS, volume 8551)

Abstract

Attaining performance in the evaluation of two-electron repulsion integrals and constructing the Fock matrix is of considerable importance to the computational chemistry community. Due to its numerical complexity improving the performance behavior across a variety of leading supercomputing platforms is an increasing challenge due to the significant diversity in high-performance computing architectures. In this paper, we present our successful tuning methodology for these important numerical methods on the Cray XE6, the Cray XC30, the IBM BG/Q, as well as the Intel Xeon Phi. Our optimization schemes leverage key architectural features including vectorization and simultaneous multithreading, and results in speedups of up to 2.5x compared with the original implementation.

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Copyright information

© Springer International Publishing Switzerland 2014

Authors and Affiliations

  • Hongzhang Shan
    • 1
  • Brian Austin
    • 1
  • Wibe De Jong
    • 1
  • Leonid Oliker
    • 1
  • N. J. Wright
    • 1
  • Edoardo Apra
    • 2
  1. 1.CRD and NERSC Lawrence Berkeley National LaboratoryBerkeleyUSA
  2. 2.WR Wiley Environmental Molecular Sciences Laboratory, Pacific Northwest National LaboratoryRichlandUSA

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