Journal
COMPUTER PHYSICS COMMUNICATIONS
Volume 176, Issue 8, Pages 531-538Publisher
ELSEVIER
DOI: 10.1016/j.cpc.2006.12.006
Keywords
molecular dynamics simulation; long-range interaction; ab initio calculation; FFT; Blue Matter; strong scalability; parallel efficiency
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QCDOC is a massively parallel supercomputer with tens of thousands of nodes distributed on a six-dimensional torus network. The 6D structure of the network provides the needed communication resources for many communication-intensive applications. In this paper, we present a parallel algorithm for three-dimensional Fast Fourier Transform and its implementation for a 4096-node QCDOC prototype. Two techniques have been used to increase its parallel performance: simultaneous multi-dimensional communication and communication-and-computation overlapping. Benchmarking experiments suggest that 3D FFTs of size 128 x 128 x 128 can scale well on such platforms up to 4096 nodes. Our performance results suggest stronger scalability on QCDOC than on IBM BlueGene/L supercomputer. (c) 2007 Elsevier B.V. All rights reserved.
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