Paper Citing NAMD - Abstract
Arnold, Axel; Fahrenberger, Florian; Holm, Christian; Lenz, Olaf; Bolten, Matthias; Dachsel, Holger; Halver, Rene; Kabadshow, Ivo; Gaehler, Franz; Heber, Frederik; Iseringhausen, Julian; Hofmann, Michael; Pippig, Michael; Potts, Daniel; Sutmann, Godehard
Comparison of scalable fast methods for long-range interactions
PHYSICAL REVIEW E, 88 Art. No. 063308, DEC 19 2013
Based on a parallel scalable library for Coulomb interactions in particle systems, a comparison between the fast multipole method (FMM), multigrid-based methods, fast Fourier transform (FFT)-based methods, and a Maxwell solver is provided for the case of three-dimensional periodic boundary conditions. These methods are directly compared with respect to complexity, scalability, performance, and accuracy. To ensure comparable conditions for all methods and to cover typical applications, we tested all methods on the same set of computers using identical benchmark systems. Our findings suggest that, depending on system size and desired accuracy, the FMM- and FFT-based methods are most efficient in performance and stability.
