Generating optimized Fourier interpolation routines for density function theory using SPIRAL

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Title: Generating optimized Fourier interpolation routines for density function theory using SPIRAL
Author(s): Popovici, T
Russell, FP
Wilkinson, KA
Skylaris, CK
Kelly, PHJ
Franchetti, F
Item Type: Conference Paper
Abstract: © 2015 IEEE.Upsampling of a multi-dimensional data-set is an operation with wide application in image processing and quantum mechanical calculations using density functional theory. For small up sampling factors as seen in the quantum chemistry code ONETEP, a time-shift based implementation that shifts samples by a fraction of the original grid spacing to fill in the intermediate values using a frequency domain Fourier property can be a good choice. Readily available highly optimized multidimensional FFT implementations are leveraged at the expense of extra passes through the entire working set. In this paper we present an optimized variant of the time-shift based up sampling. Since ONETEP handles threading, we address the memory hierarchy and SIMD vectorization, and focus on problem dimensions relevant for ONETEP. We present a formalization of this operation within the SPIRAL framework and demonstrate auto-generated and auto-tuned interpolation libraries. We compare the performance of our generated code against the previous best implementations using highly optimized FFT libraries (FFTW and MKL). We demonstrate speed-ups in isolation averaging 3x and within ONETEP of up to 15%.
Publication Date: 25-May-2015
Date of Acceptance: 12-Dec-2014
URI: http://hdl.handle.net/10044/1/24092
Journal / Book Title: 29th IEEE International Parallel & Distributed Processing Symposium
Conference Name: IEEE International Parallel & Distributed Processing Symposium (IPDPS)
Start Date: 2015-05-25
Finish Date: 2015-05-29
Conference Place: Hyderabad, India
Appears in Collections:Faculty of Engineering
Computing



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