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

DOI10.1016/J.JCP.2016.05.061zbMath1349.82031OpenAlexW2410909311MaRDI QIDQ726964

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

molecular dynamicsGPUefficient thread synchronizationreactive bond order potentials

Mathematics Subject Classification ID

Quantum equilibrium statistical mechanics (general) (82B10) Numerical algorithms for specific classes of architectures (65Y10)

Uses Software

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

Cites Work

• Unnamed Item
• PuReMD-GPU: A reactive molecular dynamics simulation package for GPUs
• Implementing molecular dynamics on hybrid high performance computers-short range forces
• Fast parallel algorithms for short-range molecular dynamics

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