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Parallel 3-dim fast Fourier transforms with load balancing of the plane waves.
- Source :
-
Computer Physics Communications . Feb2017, Vol. 211, p54-60. 7p. - Publication Year :
- 2017
-
Abstract
- The plane wave method is most widely used for solving the Kohn–Sham equations in first-principles materials science computations. In this procedure, the three-dimensional (3-dim) trial wave functions’ fast Fourier transform (FFT) is a regular operation and one of the most demanding algorithms in terms of the scalability on a parallel machine. We propose a new partitioning algorithm for the 3-dim FFT grid to accomplish the trade-off between the communication overhead and load balancing of the plane waves. It is shown by qualitative analysis and numerical results that our approach could scale the plane wave first-principles calculations up to more nodes. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 00104655
- Volume :
- 211
- Database :
- Academic Search Index
- Journal :
- Computer Physics Communications
- Publication Type :
- Periodical
- Accession number :
- 119927809
- Full Text :
- https://doi.org/10.1016/j.cpc.2016.07.001