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Generating optimized Fourier interpolation routines for density function theory using SPIRAL
File | Description | Size | Format | |
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![]() | Accepted version | 1.32 MB | Adobe PDF | View/Open |
Title: | Generating optimized Fourier interpolation routines for density function theory using SPIRAL |
Authors: | 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%. |
Issue 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 |