Enabling Large-Scale Correlated Electronic Structure Calculations: Scaling the RI-MP2 Method on Summit

Giuseppe M.J. Barca, Jorge L. Galvez Vallejo, David L. Poole, Melisa Alkan, Ryan Stocks, Alistair P. Rendell, Mark S. Gordon

Research output: Chapter in Book/Report/Conference proceedingConference contributionpeer-review

1 Citation (Scopus)

Abstract

Second-order Moller-Plesset perturbation theory using the Resolutionof-the-Identity approximation (RI-MP2) is a state-of-The-Art approach to accurately estimate many-body electronic correlation effects. This is critical for predicting the physicochemical properties of complex molecular systems; however, the scale of these calculations is limited by their extremely high computational cost. In this paper, a novel many-GPU algorithm and implementation of a molecular-fragmentation-based RI-MP2 method are presented that enable correlated calculations on over 180,000 electrons and 45,000 atoms using up to the entire Summit supercomputer in 12 minutes. The implementation demonstrates remarkable speedups with respect to other current GPU and CPU codes, excellent strong scalability on Summit achieving 89.1% parallel efficiency on 4600 nodes, and shows nearly-ideal weak scaling up to 612 nodes. This work makes feasible ab initio correlated quantum chemistry calculations on significantly larger molecular scales than before on both large supercomputing systems and on commodity clusters, with a potential for major impact on progress in chemical, physical, biological and engineering sciences.

Original languageEnglish
Title of host publicationProceedings of SC 2021
Subtitle of host publicationThe International Conference for High Performance Computing, Networking, Storage and Analysis: Science and Beyond
PublisherInstitute of Electrical and Electronics Engineers Inc.
Number of pages13
ISBN (Electronic)9781450384421
DOIs
Publication statusPublished - 14 Nov 2021
Event33rd International Conference for High Performance Computing, Networking, Storage and Analysis: Science and Beyond, SC 2021 - Virtual, Online, United States
Duration: 14 Nov 202119 Nov 2021

Publication series

NameInternational Conference for High Performance Computing, Networking, Storage and Analysis, SC
ISSN (Print)2167-4329
ISSN (Electronic)2167-4337

Conference

Conference33rd International Conference for High Performance Computing, Networking, Storage and Analysis: Science and Beyond, SC 2021
Country/TerritoryUnited States
CityVirtual, Online
Period14/11/2119/11/21

Keywords

  • GPU
  • MP2
  • quantum chemistry
  • SCF
  • Summit

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