Open Access
An efficient MPI/OpenMP parallelization of the Hartree-Fock method for the second generation of Intel® Xeon Phi™ processor
Vladimir Mironov
1
,
Yuri Alexeev
2
,
Kristopher Keipert
3
,
Michael Dmello
4
,
Mark Gordon
3
,
Mark S. Gordon
3
4
Intel Corporation
5
RSC Technologies, Moscow, Russian Federation
|
Publication type: Proceedings Article
Publication date: 2017-11-12
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.
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14
Total citations:
14
Citations from 2024:
5
(35.72%)
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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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RIS
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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)}
}