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Association for Computing Machinery (ACM)

Proceedings of the International Conference for High Performance Computing, Networking, Storage and Analysis, SC 2017

, том 31 , страницы 1-12

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

Тип публикации: Proceedings Article

Дата публикации: 2017-11-12

Association for Computing Machinery (ACM)

Proceedings of the International Conference for High Performance Computing, Networking, Storage and Analysis, SC 2017

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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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Mironov V. A. et al. An efficient MPI/OpenMP parallelization of the Hartree-Fock method for the second generation of Intel® Xeon Phi™ processor // Proceedings of the International Conference for High Performance Computing, Networking, Storage and Analysis, SC 2017. 2017. Vol. 31. pp. 1-12.

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Mironov V. A., Mironov V., Alexeev Y., Keipert K., Dmello M., Moskovsky A., Gordon M., Gordon M. S. An efficient MPI/OpenMP parallelization of the Hartree-Fock method for the second generation of Intel® Xeon Phi™ processor // Proceedings of the International Conference for High Performance Computing, Networking, Storage and Analysis, SC 2017. 2017. Vol. 31. pp. 1-12.

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TY - CPAPER

DO - 10.1145/3126908.3126956

UR - https://dl.acm.org/doi/10.1145/3126908.3126956

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

T2 - Proceedings of the International Conference for High Performance Computing, Networking, Storage and Analysis, SC 2017

AU - Mironov, Vladimir A.

AU - Mironov, Vladimir

AU - Alexeev, Yuri

AU - Keipert, Kristopher

AU - Dmello, Michael

AU - Moskovsky, Alexander

AU - Gordon, Mark

AU - Gordon, Mark S.

PY - 2017

DA - 2017/11/12

PB - Association for Computing Machinery (ACM)

SP - 1-12

VL - 31

ER -

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@inproceedings{2017_Mironov,

author = {Vladimir A. Mironov and Vladimir Mironov and Yuri Alexeev and Kristopher Keipert and Michael Dmello and Alexander Moskovsky and Mark Gordon and Mark S. Gordon},

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

year = {2017},

volume = {31},

pages = {1--12},

month = {nov},

publisher = {Association for Computing Machinery (ACM)}

}