Speaker
Dusan Stankovic
(Scientific Computing Laboratory, Institute of Physics Belgrade)
Description
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.
Primary author
Dusan Stankovic
(Scientific Computing Laboratory, Institute of Physics Belgrade)
Co-authors
Aleksandar Jovic
(Scientific Computing Laboratory, Institute of Physics Belgrade)
Dr
Antun Balaz
(Scientific Computing Laboratory, Institute of Physics Belgrade)
Dusan Vudragovic
(Scientific Computing Laboratory, Institute of Physics Belgrade)
Petar Jovanovic
(Scientific Computing Laboratory, Institute of Physics Belgrade)
Vladimir Slavnic
(Scientific Computing Laboratory, Institute of Physics Belgrade)
