Implementation and Benchmarking of New FFT Libraries in Quantum ESPRESSO
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.
KeywordsFFT Quantum ESPRESSO multithreading hybrid parallelism OpenMP MPI
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- 1.Quantum ESPRESSO official web site, http://www.quantum-espresso.org
- 3.FFTE: A Fast Fourier Transform package, http://www.ffte.jp/
- 4.Developer’s Manual for Quantum ESPRESSO, http://www.quantum-espresso.org/?page_id=47
- 5.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
- 6.FFTW3 advanced interface, http://www.fftw.org/doc/Advanced-Interface.html
- 7.GCC compiler suite, http://gcc.gnu.org/