• Corpus ID: 213182888

Integrating State of the Art Compute, Communication, and Autotuning Strategies to Multiply the Performance of the Application Programm CPMD for Ab Initio Molecular Dynamics Simulations

@article{Klffel2020IntegratingSO,
  title={Integrating State of the Art Compute, Communication, and Autotuning Strategies to Multiply the Performance of the Application Programm CPMD for Ab Initio Molecular Dynamics Simulations},
  author={Tobias Kl{\"o}ffel and Gerald Mathias and Bernd Meyer},
  journal={ArXiv},
  year={2020},
  volume={abs/2003.08477}
}
We present our recent code modernizations of the of the ab initio molecular dynamics program CPMD (this http URL) with a special focus on the ultra-soft pseudopotential (USPP) code path. Following the internal instrumentation of CPMD, all time critical routines have been revised to maximize the computational throughput and to minimize the communication overhead for optimal performance. Throughout the program missing hybrid MPI+OpenMP parallelization has been added to optimize scaling. For… 
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