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A comparison of the Spectral Ewald and Smooth Particle Mesh Ewald methods in GROMACS. (arXiv:1712.04718v1 [math.NA])
来源于:arXiv
The smooth particle mesh Ewald (SPME) method is an FFT based method for the
fast evaluation of electrostatic interactions under periodic boundary
conditions. A highly optimized implementation of this method is available in
GROMACS, a widely used software for molecular dynamics simulations. In this
article, we compare a more recent method from the same family of methods, the
spectral Ewald (SE) method, to the SPME method in terms of performance and
efficiency. We consider serial and parallel implementations of both methods for
single and multiple core computations on a desktop machine as well as the
Beskow supercomputer at KTH Royal Institute of Technology. The implementation
of the SE method has been well optimized, however not yet comparable to the
level of the SPME implementation that has been improved upon for many years. We
show that the SE method is very efficient whenever used to achieve high
accuracy and that it already at this level of optimization can be competitive
for low ac 查看全文>>