Corpus ID: 237485301

Performance Analysis of CP2K Code for Ab Initio Molecular Dynamics

@article{Yokelson2021PerformanceAO,
  title={Performance Analysis of CP2K Code for Ab Initio Molecular Dynamics},
  author={Dewi Yokelson and Nikolay V. Tkachenko and Robert W. Robey and Ying Wai Li and Pavel A. Dub},
  journal={ArXiv},
  year={2021},
  volume={abs/2109.04536}
}
Using a realistic molecular catalyst system, we conduct scaling studies of ab initio molecular dynamics simulations using the CP2K code on both Intel Xeon CPU and NVIDIA V100 GPU architectures. We explore using process placement and affinity to gain additional performance improvements. We also use statistical methods to understand performance changes in spite of the variability in runtime for each molecular dynamics timestep. We found ideal conditions for CPU runs included at least four MPI… Expand

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