Performance of the 3D FFT on the 6D network torus QCDOC parallel supercomputer

DOI10.1016/j.cpc.2006.12.006zbMath1196.65209OpenAlexW2000584869MaRDI QIDQ710047

Yuefan Deng, Bin Fang, Glenn J. Martyna

Publication date: 18 October 2010

Published in: Computer Physics Communications (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1016/j.cpc.2006.12.006

zbMATH Keywords

FFTmolecular dynamics simulationlong-range interactionparallel efficiencyab initio calculationblue matterstrong scalability

Mathematics Subject Classification ID

Parallel algorithms in computer science (68W10) Numerical methods for discrete and fast Fourier transforms (65T50) Computer aspects of numerical algorithms (65Y99)

Related Items (2)

Parallel implementation of 3D FFT with volumetric decomposition schemes for efficient molecular dynamics simulations ⋮ A fine grained parallel smooth particle mesh Ewald algorithm for biophysical simulation studies: application to the 6-D torus QCDOC supercomputer

Uses Software

• FFTW
• DL_POLY

Cites Work

• A fine grained parallel smooth particle mesh Ewald algorithm for biophysical simulation studies: application to the 6-D torus QCDOC supercomputer
• Comments on P\(^3\)M, FMM, and the Ewald method for large periodic Coulombic systems
• Parallel fast Fourier transforms for electronic structure calculations
• The Future Fast Fourier Transform?
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