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Title: Multithreaded parallelization of the energy and analytic gradient in the fragment molecular orbital method

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).

Authors:
 [1];  [2];  [3]
+ Show Author Affiliations
  1. Lomonosov Moscow State Univ. (Russian Federation)
  2. Argonne National Lab. (ANL), Argonne, IL (United States)
  3. National Inst. of Advanced Industrial Science and Technology (AIST), Tsukuba (Japan)
Publication Date:
Research Org.:
Argonne National Laboratory (ANL), Argonne, IL (United States)
Sponsoring Org.:
USDOE National Nuclear Security Administration (NNSA); USDOE Office of Science (SC)
OSTI Identifier:
1529983
Grant/Contract Number:  
AC02-06CH11357
Resource Type:
Accepted Manuscript
Journal Name:
International Journal of Quantum Chemistry
Additional Journal Information:
Journal Volume: 119; Journal Issue: 12; Journal ID: ISSN 0020-7608
Publisher:
Wiley
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; DDI; FMO; GAMESS; MPI; OpenMP; parallelization

Citation Formats

Mironov, Vladimir, Alexeev, Yuri, and Fedorov, Dmitri G. Multithreaded parallelization of the energy and analytic gradient in the fragment molecular orbital method. United States: N. p., 2019. Web. doi:10.1002/qua.25937.
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Mironov, Vladimir, Alexeev, Yuri, & Fedorov, Dmitri G. Multithreaded parallelization of the energy and analytic gradient in the fragment molecular orbital method. United States. https://doi.org/10.1002/qua.25937
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Mironov, Vladimir, Alexeev, Yuri, and Fedorov, Dmitri G. Fri . "Multithreaded parallelization of the energy and analytic gradient in the fragment molecular orbital method". United States. https://doi.org/10.1002/qua.25937. https://www.osti.gov/servlets/purl/1529983.
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@article{osti_1529983,
title = {Multithreaded parallelization of the energy and analytic gradient in the fragment molecular orbital method},
author = {Mironov, Vladimir and Alexeev, Yuri and Fedorov, Dmitri G.},
abstractNote = {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).},
doi = {10.1002/qua.25937},
journal = {International Journal of Quantum Chemistry},
number = 12,
volume = 119,
place = {United States},
year = {Fri Apr 26 00:00:00 EDT 2019},
month = {Fri Apr 26 00:00:00 EDT 2019}
}
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https://doi.org/10.1002/qua.25937
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