Automatic generation of FFT for translations of multipole expansions in spherical harmonics

Jakub Kurzak; Dragan Mirkovic; Montgomery B. Pettitt B.; Lennart S. Johnsson S.

doi:10.1177/1094342008090915

Automatic generation of FFT for translations of multipole expansions in spherical harmonics

Jakub Kurzak, Dragan Mirkovic, Montgomery B. Pettitt B., Lennart S. Johnsson S.

Research output: Contribution to journal › Article › peer-review

2 Scopus citations

Abstract

The fast multipole method (FMM) is an efficient algorithm for calculating electrostatic interactions in molecular simulations and a promising alternative to Ewald summation methods. Translation of multipole expansion in spherical harmonics is the most important operation of the fast multipole method and the fast Fourier transform (FFT) acceleration of this operation is among the fastest methods of improving its performance. The technique relies on highly optimized implementation of fast Fourier transform routines for the desired expansion sizes, which need to incorporate the knowledge of symmetries and zero elements in the input arrays. Here a method is presented for automatic generation of such, highly optimized, routines.

Original language	English (US)
Pages (from-to)	219-230
Number of pages	12
Journal	International Journal of High Performance Computing Applications
Volume	22
Issue number	2
DOIs	https://doi.org/10.1177/1094342008090915
State	Published - Jun 2008
Externally published	Yes

Keywords

Automatic code generation
Fast Fourier transform
Fast multipole method
Particle dynamics
Spherical harmonics

ASJC Scopus subject areas

Software
Theoretical Computer Science
Hardware and Architecture

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title = "Automatic generation of FFT for translations of multipole expansions in spherical harmonics",

abstract = "The fast multipole method (FMM) is an efficient algorithm for calculating electrostatic interactions in molecular simulations and a promising alternative to Ewald summation methods. Translation of multipole expansion in spherical harmonics is the most important operation of the fast multipole method and the fast Fourier transform (FFT) acceleration of this operation is among the fastest methods of improving its performance. The technique relies on highly optimized implementation of fast Fourier transform routines for the desired expansion sizes, which need to incorporate the knowledge of symmetries and zero elements in the input arrays. Here a method is presented for automatic generation of such, highly optimized, routines.",

keywords = "Automatic code generation, Fast Fourier transform, Fast multipole method, Particle dynamics, Spherical harmonics",

author = "Jakub Kurzak and Dragan Mirkovic and {Pettitt B.}, {Montgomery B.} and {Johnsson S.}, {Lennart S.}",

year = "2008",

month = jun,

doi = "10.1177/1094342008090915",

language = "English (US)",

volume = "22",

pages = "219--230",

journal = "International Journal of High Performance Computing Applications",

issn = "1094-3420",

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TY - JOUR

T1 - Automatic generation of FFT for translations of multipole expansions in spherical harmonics

AU - Kurzak, Jakub

AU - Mirkovic, Dragan

AU - Pettitt B., Montgomery B.

AU - Johnsson S., Lennart S.

PY - 2008/6

Y1 - 2008/6

N2 - The fast multipole method (FMM) is an efficient algorithm for calculating electrostatic interactions in molecular simulations and a promising alternative to Ewald summation methods. Translation of multipole expansion in spherical harmonics is the most important operation of the fast multipole method and the fast Fourier transform (FFT) acceleration of this operation is among the fastest methods of improving its performance. The technique relies on highly optimized implementation of fast Fourier transform routines for the desired expansion sizes, which need to incorporate the knowledge of symmetries and zero elements in the input arrays. Here a method is presented for automatic generation of such, highly optimized, routines.

AB - The fast multipole method (FMM) is an efficient algorithm for calculating electrostatic interactions in molecular simulations and a promising alternative to Ewald summation methods. Translation of multipole expansion in spherical harmonics is the most important operation of the fast multipole method and the fast Fourier transform (FFT) acceleration of this operation is among the fastest methods of improving its performance. The technique relies on highly optimized implementation of fast Fourier transform routines for the desired expansion sizes, which need to incorporate the knowledge of symmetries and zero elements in the input arrays. Here a method is presented for automatic generation of such, highly optimized, routines.

KW - Automatic code generation

KW - Fast Fourier transform

KW - Fast multipole method

KW - Particle dynamics

KW - Spherical harmonics

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ER -

Automatic generation of FFT for translations of multipole expansions in spherical harmonics

Abstract

Keywords

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