Corpus ID: 174797800

Raising the Performance of the Tinker-HP Molecular Modeling Package on Intel's HPC Architectures: a Living Review [Article v1.0]

@article{Jolly2019RaisingTP,
  title={Raising the Performance of the Tinker-HP Molecular Modeling Package on Intel's HPC Architectures: a Living Review [Article v1.0]},
  author={Luc-Henri Jolly and Alejandro Duran and Louis Lagard{\`e}re and Jay W. Ponder and Pengyu Ren and Jean-Philip Piquemal},
  journal={ArXiv},
  year={2019},
  volume={abs/1906.01211}
}
This living paper reviews the present High Performance Computing (HPC) capabilities of the Tinker-HP molecular modeling package. We focus here on the reference, double precision, massively parallel molecular dynamics engine present in Tinker-HP and dedicated to perform large scale simulations. We show how it can be adapted to recent Intel Central Processing Unit (CPU) petascale architectures. First, we discuss the new set of Intel Advanced Vector Extensions 512 (Intel AVX-512) instructions… Expand
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