Massively parallel and linear-scaling algorithm for second-order Moller–Plesset perturbation theory applied to the study of supramolecular wires

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

doi:10.1016/j.cpc.2016.11.002

Title: Massively parallel and linear-scaling algorithm for second-order Moller–Plesset perturbation theory applied to the study of supramolecular wires

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Abstract

Here, we present a scalable cross-platform 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 many-body 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 task-based 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 GPU-based Cray XK7 Titan supercomputer at the Oak Ridge National Laboratory. Using the “resolution of the identity second-order Moller–Plesset perturbation theory” (RI-MP2) as the physical model for simulating correlated electron motion, the linear-scaling DEC implementation is applied to 1-aza-adamantane-trione (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 many-body methods.

Authors:

^[1];

^[1]; Bykov, Dmytro ^[1];

^[1]; Ettenhuber, Patrick ^[1]; Kristensen, Kasper ^[1]; Larkin, Jeff ^[2]; Liakh, Dmitry ^[3]; Pawlowski, Filip ^[1]; Vose, Aaron ^[4]; Wang, Yang Min ^[1]; Jorgensen, Poul ^[1]

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:: Wed Nov 16 00:00:00 EST 2016

Research Org.:: Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF)

Sponsoring Org.:: USDOE Office of Science (SC)

OSTI Identifier:: 1345001

Alternate Identifier(s):: OSTI ID: 1413057

Grant/Contract Number:: AC05-00OR22725

Resource Type:: Accepted Manuscript

Journal Name:: Computer Physics Communications

Additional Journal Information:: Journal Volume: 212; Journal Issue: C; Journal ID: ISSN 0010-4655

Publisher:: Elsevier

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

Citation Formats


                    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 linear-scaling algorithm for second-order Moller–Plesset perturbation theory applied to the study of supramolecular wires.  United States: N. p., 2016. 
Web.  doi:10.1016/j.cpc.2016.11.002.

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                    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 linear-scaling algorithm for second-order Moller–Plesset perturbation theory applied to the study of supramolecular wires.  United States.  https://doi.org/10.1016/j.cpc.2016.11.002

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                    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. Wed .  
"Massively parallel and linear-scaling algorithm for second-order Moller–Plesset perturbation theory applied to the study of supramolecular wires".  United States.  https://doi.org/10.1016/j.cpc.2016.11.002.  https://www.osti.gov/servlets/purl/1345001.

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@article{osti_1345001,

  title        = {Massively parallel and linear-scaling algorithm for second-order 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 cross-platform 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 many-body 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 task-based 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 GPU-based Cray XK7 Titan supercomputer at the Oak Ridge National Laboratory. Using the “resolution of the identity second-order Moller–Plesset perturbation theory” (RI-MP2) as the physical model for simulating correlated electron motion, the linear-scaling DEC implementation is applied to 1-aza-adamantane-trione (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 many-body methods.},

  doi          = {10.1016/j.cpc.2016.11.002},

  journal      = {Computer Physics Communications},

  number       = C,

  volume       = 212,

  place        = {United States},

  year         = {Wed Nov 16 00:00:00 EST 2016},

  month        = {Wed Nov 16 00:00:00 EST 2016}

}

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