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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]
  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 Lab. (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.
Mironov, Vladimir, Alexeev, Yuri, & Fedorov, Dmitri G. Multithreaded parallelization of the energy and analytic gradient in the fragment molecular orbital method. United States. doi:10.1002/qua.25937.
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. doi:10.1002/qua.25937.
@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 = {2019},
month = {4}
}

Journal Article:
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Works referenced in this record:

General atomic and molecular electronic structure system
journal, November 1993

  • Schmidt, Michael W.; Baldridge, Kim K.; Boatz, Jerry A.
  • Journal of Computational Chemistry, Vol. 14, Issue 11, p. 1347-1363
  • DOI: 10.1002/jcc.540141112