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

DOI10.1016/J.JCP.2016.05.061zbMATH Open1349.82031OpenAlexW2410909311MaRDI QIDQ726964FDOQ726964

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

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)

Cites Work

• Title not available (Why is that?)
• Fast parallel algorithms for short-range molecular dynamics
• PuReMD-GPU: A reactive molecular dynamics simulation package for GPUs
• Implementing molecular dynamics on hybrid high performance computers-short range forces

Uses Software

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

Recommendations

• PuReMD-GPU: A reactive molecular dynamics simulation package for GPUs 👍 👎
• Fast plane wave density functional theory molecular dynamics calculations on multi-GPU machines 👍 👎
• GPU acceleration of all-electron electronic structure theory using localized numeric atom-centered basis functions 👍 👎

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