Paper Info
Title
A Comparison of Different Communication Structures for Scalable Parallel Three Dimensional FFTs in First Principles Codes.
Abstract
Plane Wave based first principles electronic structure calculations are the most widely used approach for electronic structure calculations in materials science. In this formulation the electronic wavefunctions are expanded in plane waves (Fourier components) in three dimensional space and 3d FFTs are used to construct the charge density in real space. Many other scientific application codes in the areas of fluid mechanics, climate research and accelerator design also require efficient parallel 3d FFTs. Due to the large amount of communications required in parallel 3d FFTs the scaling of these application codes on large parallel machines depends critically on having a 3d FFT that scales efficiently to large processor counts. In this paper we compare different implementations for the communications in a 3d FFT to determine the most scalable method to use for our application. We present results up to 16K cores on the Cray XT4 and IBM Blue Gene/P as well as compare our implementations to publicly available 3d FFTs such as P3DFFT and FFTW. In our application our 3d FFTs significantly outperform any publicly available software. Our 3d FFT has been implemented in many different first principles codes used for research in materials science, nanoscience, energy technologies etc. as well as being a stand alone benchmark code used for the procurement of new machines at the Department of Energy NERSC computing center.
Year
DOI
Venue
2009
10.3233/978-1-60750-530-3-107
PARALLEL COMPUTING: FROM MULTICORES AND GPU'S TO PETASCALE
Keywords
Field
DocType
Fast Fourier Transform,Parallel Computing,Materials Science
Computer science,Parallel computing,Theoretical computer science,Scalability
Conference
Volume
ISSN
Citations 
19
0927-5452
0
PageRank 
References 
Authors
0.34
0
5
Name
Order
Citations
PageRank
Andrew Canning112227.40
John Shalf22353211.77
Lin-Wang Wang314116.72
Harvey J. Wasserman432926.82
Manisha Gajbe501.01