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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
Lomonosov Moscow State University, Leninskie Gory 1/3, Moscow 119991, Russian Federation
arXiv:1708.00033 [cs.DC], (31 Jul 2017)

@article{mironov2017efficient,

   title={An efficient MPI/OpenMP parallelization of the Hartree-Fock method for the second generation of Intel Xeon Phi processor},

   author={Mironov, Vladimir and Alexeev, Yuri and Keipert, Kristopher and D’mello, Michael and Moskovsky, Alexander and Gordon, Mark S.},

   year={2017},

   month={jul},

   archivePrefix={"arXiv"},

   primaryClass={cs.DC},

   doi={10.1145/3126908.3126956}

}

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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.
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