Multithreaded parallelization of the energy and analytic gradient in the fragment molecular orbital method
Publication type: Journal Article
Publication date: 2019-04-26
scimago Q3
wos Q2
SJR: 0.384
CiteScore: 4.8
Impact factor: 2.0
ISSN: 00207608, 1097461X
Physical and Theoretical Chemistry
Atomic and Molecular Physics, and Optics
Condensed Matter Physics
Abstract
The fragment molecular orbital method in GAMESS is parallelized in a multithreaded OpenMP implementation combined with the MPI version of the two‐level generalized distributed data interface. The energy and analytic gradient in gas phase and the polarizable continuum model of solvation are parallelized in this hybrid three‐level scheme, achieving a large memory footprint reduction and a high parallel efficiency on Intel Xeon Phi processors. The parallel efficiency is demonstrated on the Stampede2 and Theta supercomputers using up to 2048 nodes (262 144 threads).
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Mironov V. et al. Multithreaded parallelization of the energy and analytic gradient in the fragment molecular orbital method // International Journal of Quantum Chemistry. 2019. Vol. 119. No. 12. p. e25937.
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Mironov V., Alexeev Y., Fedorov D. V. Multithreaded parallelization of the energy and analytic gradient in the fragment molecular orbital method // International Journal of Quantum Chemistry. 2019. Vol. 119. No. 12. p. e25937.
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RIS
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TY - JOUR
DO - 10.1002/qua.25937
UR - https://onlinelibrary.wiley.com/doi/10.1002/qua.25937
TI - Multithreaded parallelization of the energy and analytic gradient in the fragment molecular orbital method
T2 - International Journal of Quantum Chemistry
AU - Mironov, Vladimir
AU - Alexeev, Yuri
AU - Fedorov, D. V.
PY - 2019
DA - 2019/04/26
PB - Wiley
SP - e25937
IS - 12
VL - 119
SN - 0020-7608
SN - 1097-461X
ER -
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BibTex (up to 50 authors)
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@article{2019_Mironov,
author = {Vladimir Mironov and Yuri Alexeev and D. V. Fedorov},
title = {Multithreaded parallelization of the energy and analytic gradient in the fragment molecular orbital method},
journal = {International Journal of Quantum Chemistry},
year = {2019},
volume = {119},
publisher = {Wiley},
month = {apr},
url = {https://onlinelibrary.wiley.com/doi/10.1002/qua.25937},
number = {12},
pages = {e25937},
doi = {10.1002/qua.25937}
}
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MLA
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Mironov, Vladimir, et al. “Multithreaded parallelization of the energy and analytic gradient in the fragment molecular orbital method.” International Journal of Quantum Chemistry, vol. 119, no. 12, Apr. 2019, p. e25937. https://onlinelibrary.wiley.com/doi/10.1002/qua.25937.