A scalable parallel algorithm for large-scale reactive force-field molecular dynamics simulations

DOI10.1016/J.CPC.2007.08.014MaRDI QIDQ710318zbMATH OpenOpenAlexFDO

Authors Ken-Ichi Nomura, Rajiv K. Kalia, Aiichiro Nakano, Priya Vashishta

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.2007.08.014

zbMATH Keywords

parallel computingmolecular dynamicsreactive force field

Mathematics Subject Classification ID

Biochemistry, molecular biology (92C40) Statistical mechanics of polymers (82D60)

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Cites work

• scientific article; zbMATH DE number 46777 (Why is no real title available?)
• A numerical recipe for accurate image reconstruction from discrete orthogonal moments
• Exploiting multiple levels of parallelism in molecular dynamics based calculations via modern techniques and software paradigms on distributed memory computers
• Hybrid finite-element/molecular-dynamics/electronic-density-functional approach to materials simulations on parallel computers
• Multi-scale Molecular Modeling of Chemical Reactivity

Cited in

(8)

• Reactive molecular dynamics: numerical methods and algorithmic techniques
• Embedded divide-and-conquer algorithm on hierarchical real-space grids: parallel molecular dynamics simulation based on linear-scaling density functional theory
• Multifactorial global search algorithm in the problem of optimizing a reactive force field
• PuReMD-GPU: A reactive molecular dynamics simulation package for GPUs
• A scalable O(N) algorithm for large-scale parallel first-principles molecular dynamics simulations
• Shift/collapse on neighbor list (SC-NBL): fast evaluation of dynamic many-body potentials in molecular dynamics simulations
• Hybrid finite-element/molecular-dynamics/electronic-density-functional approach to materials simulations on parallel computers
• Scalable I/O of large-scale molecular dynamics simulations: A data-compression algorithm

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