PuReMD-GPU: A reactive molecular dynamics simulation package for GPUs

DOI10.1016/J.JCP.2014.04.035MaRDI QIDQ349346zbMATH OpenOpenAlexFDO

Authors Hasan Metin Aktulga, Ananth Grama, S. B. Kylasa

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.2014.04.035

zbMATH Keywords

GPUsGPU-enabled applicationsperformance optimizationsreactive molecular dynamics

Mathematics Subject Classification ID

Software, source code, etc. for problems pertaining to statistical mechanics (82-04)

Recommendations

• Reactive molecular dynamics: numerical methods and algorithmic techniques
• Efficient implementation of the many-body reactive bond order (REBO) potential on GPU
• GPAMM-software package for molecular dynamics on graphical processing units
• A scalable parallel algorithm for large-scale reactive force-field molecular dynamics simulations
• GPU-accelerated molecular dynamics simulation of solid covalent crystals

Cites work

• Fast parallel algorithms for short-range molecular dynamics
• GMRES: A Generalized Minimal Residual Algorithm for Solving Nonsymmetric Linear Systems
• Parallel iterative methods for sparse linear systems
• Reactive molecular dynamics: numerical methods and algorithmic techniques

Cited in

(5)

• Reactive molecular dynamics: numerical methods and algorithmic techniques
• Efficient implementation of the many-body reactive bond order (REBO) potential on GPU
• PuReMD
• OpenCL parallel integration of ordinary differential equations: applications in computational dynamics
• GPAMM-software package for molecular dynamics on graphical processing units

Describes a project that uses

Uses Software

• ReaxFF
• sPuReMD
• LAMMPS
• CUDA

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