Efficient parallel implementation of Ewald summation in molecular dynamics simulations on multi-core platforms

DOI10.1016/J.CPC.2011.01.007MaRDI QIDQ538595zbMATH OpenOpenAlexFDO

Authors Changjun Hu, Chongchong Zhao, Ya-Li Liu

Publication date 25 May 2011

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

Full work available at URL https://doi.org/10.1016/j.cpc.2011.01.007

zbMATH Keywords

Ewald summationlong-range interaction of particlesmulti-core machine

Mathematics Subject Classification ID

Numerical summation of series (65B10) Software, source code, etc. for problems pertaining to statistical mechanics (82-04) Interacting particle systems in time-dependent statistical mechanics (82C22) Numerical algorithms for specific classes of architectures (65Y10)

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Cites work

• scientific article; zbMATH DE number 46777 (Why is no real title available?)
• scientific article; zbMATH DE number 1753846 (Why is no real title available?)
• Fast parallel algorithms for short-range molecular dynamics
• General purpose molecular dynamics simulations fully implemented on graphics processing units
• Parallel molecular dynamics using OPENMP on a shared memory machine
• Smoothed dissipative particle dynamics package for LAMMPS
• The Art of Molecular Dynamics Simulation
• The GROMACS and NAMD software packages comparison.

Cited in

(2)

• A cache-efficient reordering method for unstructured meshes with applications to wall-resolved large-eddy simulations
• An efficient parallel implementation of the smooth particle mesh Ewald method for molecular dynamics simulations

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