Efficient implementation of the many-body reactive bond order (REBO) potential on GPU

DOI10.1016/J.JCP.2016.05.061MaRDI QIDQ726964zbMATH OpenOpenAlexFDO

Authors Przemysław Trȩdak, Witold R. Rudnicki, Jacek A. Majewski

Publication date 5 December 2016

Published in Journal of Computational Physics (Search for Journal in Brave)

Full work available at URL https://doi.org/10.1016/j.jcp.2016.05.061

zbMATH Keywords

GPUmolecular dynamicsefficient thread synchronizationreactive bond order potentials

Mathematics Subject Classification ID

Quantum equilibrium statistical mechanics (general) (82B10) 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?)
• Fast parallel algorithms for short-range molecular dynamics
• Implementing molecular dynamics on hybrid high performance computers-short range forces
• PuReMD-GPU: A reactive molecular dynamics simulation package for GPUs

Cited in

(3)

• Reactive molecular dynamics: numerical methods and algorithmic techniques
• Implementation properties of many-body potentials on heterogeneous computing systems
• PuReMD-GPU: A reactive molecular dynamics simulation package for GPUs

Describes a project that uses

Uses Software

• IMD
• AMBER
• NAMD
• CUDA
• Gromacs
• LAMMPS
• CHARMM
• PuReMD
• OpenMM
• ACEMD

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