Massively parallel and linearscaling algorithm for secondorder Moller–Plesset perturbation theory applied to the study of supramolecular wires
Here, we present a scalable crossplatform hybrid MPI/OpenMP/OpenACC implementation of the Divide–Expand–Consolidate (DEC) formalism with portable performance on heterogeneous HPC architectures. The Divide–Expand–Consolidate formalism is designed to reduce the steep computational scaling of conventional manybody methods employed in electronic structure theory to linear scaling, while providing a simple mechanism for controlling the error introduced by this approximation. Our massively parallel implementation of this general scheme has three levels of parallelism, being a hybrid of the loosely coupled taskbased parallelization approach and the conventional MPI +X programming model, where X is either OpenMP or OpenACC. We demonstrate strong and weak scalability of this implementation on heterogeneous HPC systems, namely on the GPUbased Cray XK7 Titan supercomputer at the Oak Ridge National Laboratory. Using the “resolution of the identity secondorder Moller–Plesset perturbation theory” (RIMP2) as the physical model for simulating correlated electron motion, the linearscaling DEC implementation is applied to 1azaadamantanetrione (AAT) supramolecular wires containing up to 40 monomers (2440 atoms, 6800 correlated electrons, 24 440 basis functions and 91 280 auxiliary functions). This represents the largest molecular system treated at the MP2 level of theory, demonstrating an efficient removal of the scaling wall pertinent to conventional quantum manybody methods.
 Authors:

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 Aarhus Univ., Aarhus (Denmark)
 NVIDIA Inc., Santa Clara, CA (United States)
 Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
 Cray Inc., Seattle, WA (United States)
 Publication Date:
 Grant/Contract Number:
 AC0500OR22725
 Type:
 Accepted Manuscript
 Journal Name:
 Computer Physics Communications
 Additional Journal Information:
 Journal Volume: 212; Journal Issue: C; Journal ID: ISSN 00104655
 Publisher:
 Elsevier
 Research Org:
 Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF)
 Sponsoring Org:
 USDOE
 Country of Publication:
 United States
 Language:
 English
 Subject:
 97 MATHEMATICS AND COMPUTING; linear scaling quantum chemistry; massively parallel quantum chemistry implementation; supramolecular wires; method development
 OSTI Identifier:
 1345001
 Alternate Identifier(s):
 OSTI ID: 1413057
Kjaergaard, Thomas, Baudin, Pablo, Bykov, Dmytro, Eriksen, Janus Juul, Ettenhuber, Patrick, Kristensen, Kasper, Larkin, Jeff, Liakh, Dmitry, Pawlowski, Filip, Vose, Aaron, Wang, Yang Min, and Jorgensen, Poul. Massively parallel and linearscaling algorithm for secondorder Moller–Plesset perturbation theory applied to the study of supramolecular wires. United States: N. p.,
Web. doi:10.1016/j.cpc.2016.11.002.
Kjaergaard, Thomas, Baudin, Pablo, Bykov, Dmytro, Eriksen, Janus Juul, Ettenhuber, Patrick, Kristensen, Kasper, Larkin, Jeff, Liakh, Dmitry, Pawlowski, Filip, Vose, Aaron, Wang, Yang Min, & Jorgensen, Poul. Massively parallel and linearscaling algorithm for secondorder Moller–Plesset perturbation theory applied to the study of supramolecular wires. United States. doi:10.1016/j.cpc.2016.11.002.
Kjaergaard, Thomas, Baudin, Pablo, Bykov, Dmytro, Eriksen, Janus Juul, Ettenhuber, Patrick, Kristensen, Kasper, Larkin, Jeff, Liakh, Dmitry, Pawlowski, Filip, Vose, Aaron, Wang, Yang Min, and Jorgensen, Poul. 2016.
"Massively parallel and linearscaling algorithm for secondorder Moller–Plesset perturbation theory applied to the study of supramolecular wires". United States.
doi:10.1016/j.cpc.2016.11.002. https://www.osti.gov/servlets/purl/1345001.
@article{osti_1345001,
title = {Massively parallel and linearscaling algorithm for secondorder Moller–Plesset perturbation theory applied to the study of supramolecular wires},
author = {Kjaergaard, Thomas and Baudin, Pablo and Bykov, Dmytro and Eriksen, Janus Juul and Ettenhuber, Patrick and Kristensen, Kasper and Larkin, Jeff and Liakh, Dmitry and Pawlowski, Filip and Vose, Aaron and Wang, Yang Min and Jorgensen, Poul},
abstractNote = {Here, we present a scalable crossplatform hybrid MPI/OpenMP/OpenACC implementation of the Divide–Expand–Consolidate (DEC) formalism with portable performance on heterogeneous HPC architectures. The Divide–Expand–Consolidate formalism is designed to reduce the steep computational scaling of conventional manybody methods employed in electronic structure theory to linear scaling, while providing a simple mechanism for controlling the error introduced by this approximation. Our massively parallel implementation of this general scheme has three levels of parallelism, being a hybrid of the loosely coupled taskbased parallelization approach and the conventional MPI +X programming model, where X is either OpenMP or OpenACC. We demonstrate strong and weak scalability of this implementation on heterogeneous HPC systems, namely on the GPUbased Cray XK7 Titan supercomputer at the Oak Ridge National Laboratory. Using the “resolution of the identity secondorder Moller–Plesset perturbation theory” (RIMP2) as the physical model for simulating correlated electron motion, the linearscaling DEC implementation is applied to 1azaadamantanetrione (AAT) supramolecular wires containing up to 40 monomers (2440 atoms, 6800 correlated electrons, 24 440 basis functions and 91 280 auxiliary functions). This represents the largest molecular system treated at the MP2 level of theory, demonstrating an efficient removal of the scaling wall pertinent to conventional quantum manybody methods.},
doi = {10.1016/j.cpc.2016.11.002},
journal = {Computer Physics Communications},
number = C,
volume = 212,
place = {United States},
year = {2016},
month = {11}
}