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.
CITATION STYLE
Stanković, D., Jovanović, P., Jović, A., Slavnić, V., Vudragović, D., & Balaž, A. (2014). Implementation and benchmarking of new FFT libraries in quantum ESPRESSO. Modeling and Optimization in Science and Technologies, 2, 155–162. https://doi.org/10.1007/978-3-319-01520-0_19
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