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

DOI10.1016/J.JCP.2014.04.035zbMATH Open1349.82002OpenAlexW1996761530MaRDI QIDQ349346FDOQ349346

Ananth Grama, Hasan Metin Aktulga, 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)

Cites Work

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

Cited In (3)

• 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

Uses Software

• CUDA
• LAMMPS
• sPuReMD
• ReaxFF

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