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.
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References
Quantum ESPRESSO official web site, http://www.quantum-espresso.org
Frigo, M., Johnson, S.G.: The Design and Implementation of FFTW3. Proceedings of the IEEE 93, 216 (2005)
FFTE: A Fast Fourier Transform package, http://www.ffte.jp/
Developer’s Manual for Quantum ESPRESSO, http://www.quantum-espresso.org/?page_id=47
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)
FFTW3 advanced interface, http://www.fftw.org/doc/Advanced-Interface.html
GCC compiler suite, http://gcc.gnu.org/
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Stanković, D., Jovanović, P., Jović, A., Slavnić, V., Vudragović, D., Balaž, A. (2014). Implementation and Benchmarking of New FFT Libraries in Quantum ESPRESSO. In: Dulea, M., Karaivanova, A., Oulas, A., Liabotis, I., Stojiljkovic, D., Prnjat, O. (eds) High-Performance Computing Infrastructure for South East Europe's Research Communities. Modeling and Optimization in Science and Technologies, vol 2. Springer, Cham. https://doi.org/10.1007/978-3-319-01520-0_19
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DOI: https://doi.org/10.1007/978-3-319-01520-0_19
Publisher Name: Springer, Cham
Print ISBN: 978-3-319-01519-4
Online ISBN: 978-3-319-01520-0
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