An efficient MPI/OpenMP parallelization of the Hartree-Fock method for the second generation of Intel Xeon Phi processor

Vladimir Mironov; Yuri Alexeev; Kristopher Keipert; Michael D'mello; Alexander Moskovsky; Mark S. Gordon

doi:10.1145/3126908.3126956

An efficient MPI/OpenMP parallelization of the Hartree-Fock method for the second generation of Intel Xeon Phi processor

Distributed, Parallel, and Cluster Computing 2017-08-15 v2

Authors: Vladimir Mironov , Yuri Alexeev , Kristopher Keipert , Michael D'mello , Alexander Moskovsky , Mark S. Gordon

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Abstract

Modern OpenMP threading techniques are used to convert the MPI-only Hartree-Fock code in the GAMESS program to a hybrid MPI/OpenMP algorithm. Two separate implementations that differ by the sharing or replication of key data structures among threads are considered, density and Fock matrices. All implementations are benchmarked on a super-computer of 3,000 Intel Xeon Phi processors. With 64 cores per processor, scaling numbers are reported on up to 192,000 cores. The hybrid MPI/OpenMP implementation reduces the memory footprint by approximately 200 times compared to the legacy code. The MPI/OpenMP code was shown to run up to six times faster than the original for a range of molecular system sizes.

Keywords

MPI/OpenMP Hartree-Fock method Intel Xeon Phi parallel computing GAMESS hybrid parallelization

Cite

@article{arxiv.1708.00033,
  title  = {An efficient MPI/OpenMP parallelization of the Hartree-Fock method for the second generation of Intel Xeon Phi processor},
  author = {Vladimir Mironov and Yuri Alexeev and Kristopher Keipert and Michael D'mello and Alexander Moskovsky and Mark S. Gordon},
  journal= {arXiv preprint arXiv:1708.00033},
  year   = {2017}
}

Comments

SC17 conference paper, 12 pages, 7 figures

An efficient MPI/OpenMP parallelization of the Hartree-Fock method for the second generation of Intel Xeon Phi processor

Abstract

Keywords

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