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

efficient thread synchronizationGPUmolecular dynamicsreactive bond order potentials

Mathematics Subject Classification ID

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

Recommendations

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

Cites work

• Fast parallel algorithms for short-range molecular dynamics
• scientific article; zbMATH DE number 46777 (Why is no real title available?)
• 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

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

This page was built for publication: Efficient implementation of the many-body reactive bond order (REBO) potential on GPU

Report a bug (only for logged in users!)Click here to report a bug for this page (MaRDI item Q726964)