Implementation and Benchmarking of New FFT Libraries in Quantum ESPRESSO

  • Dušan Stanković
  • Petar Jovanović
  • Aleksandar Jović
  • Vladimir Slavnić
  • Dušan Vudragović
  • Antun Balaž
Part of the Modeling and Optimization in Science and Technologies book series (MOST, volume 2)

Abstract

Quantum ESPRESSO (QE) software package allows electronic-structure calculations and materials modeling at the nanoscale, based on density-functional theory, plane waves, and pseudopotentials. It extensively uses Fast Fourier Transform (FFT) during all computations. In addition to the built-in FFT libraries, QE enables integration of newly developed FFT algorithms. Since Fastest Fourier Transform of the East (FFTE) library has shown performance comparable with the widely used and vendor-supplied libraries, the same behavior is foreseen in QE. In this paper we present FFTE-enabled and thread-enabled FFTW3 extensions of QE, together with benchmarking and performance results.

Keywords

FFT Quantum ESPRESSO multithreading hybrid parallelism OpenMP MPI 

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References

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    Quantum ESPRESSO official web site, http://www.quantum-espresso.org
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    Frigo, M., Johnson, S.G.: The Design and Implementation of FFTW3. Proceedings of the IEEE 93, 216 (2005)CrossRefGoogle Scholar
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    FFTE: A Fast Fourier Transform package, http://www.ffte.jp/
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    Developer’s Manual for Quantum ESPRESSO, http://www.quantum-espresso.org/?page_id=47
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    Spiga, F.: Implementing and Testing Mixed Parallel Programming Model into Quantum ESPRESSO. In: Science and Supercomputing in Europe - research highlights 2009, CINECA Consorzio Interuniversitario, Bologna (2010)Google Scholar
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    GCC compiler suite, http://gcc.gnu.org/

Copyright information

© Springer International Publishing Switzerland 2014

Authors and Affiliations

  • Dušan Stanković
    • 1
  • Petar Jovanović
    • 1
  • Aleksandar Jović
    • 1
  • Vladimir Slavnić
    • 1
  • Dušan Vudragović
    • 1
  • Antun Balaž
    • 1
  1. 1.Scientific Computer Laboratory, Institute of Physics BelgradeUniversity of BelgradeBelgradeSerbia

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