GronOR Nonorthogonal Configuration Interaction Calculations at Exascale

Tjerk P. Straatsma; Ria Broer; Shirin Faraji; Remco W.A. Havenith

doi:10.1016/bs.arcc.2018.06.003

GronOR Nonorthogonal Configuration Interaction Calculations at Exascale

Tjerk P. Straatsma, Ria Broer, Shirin Faraji, Remco W.A. Havenith

National Center for Computational Scienc

Research output: Chapter in Book/Report/Conference proceeding › Chapter › peer-review

8 Scopus citations

Abstract

This chapter describes the implementation and benchmarking of a new software code for nonorthogonal configuration interaction calculations. GronOR is named after the University of Groningen and Oak Ridge National Laboratory, the two institutions that are collaborating on the development of this code for the largest massively parallel supercomputers for open science. The basic implementation approach is described and preliminary benchmarking results are given as obtained from early access to Summit, the next Oak Ridge Leadership Computing Facility's supercomputer with 200 PFlop.

Original language	English
Title of host publication	Annual Reports in Computational Chemistry
Editors	David A. Dixon
Publisher	Elsevier Ltd
Pages	77-91
Number of pages	15
ISBN (Print)	9780444641168
DOIs	https://doi.org/10.1016/bs.arcc.2018.06.003
State	Published - Jan 1 2018

Publication series

Name	Annual Reports in Computational Chemistry
Volume	14
ISSN (Print)	1574-1400
ISSN (Electronic)	1875-5232

Funding

The authors acknowledge the contributions of our extended research and development team, in particular Jeff Larkin of NVIDIA, and Meilani Wibowo, Maria Izquierdo, R. K. Kathir, and Luis Aguilar of the University of Groningen. This work is part of the (Shell-NWO) research program of the Foundation for Fundamental Research on Matter (FOM), which is part of the Netherlands Organization for Scientific Research (NWO), and part of a European Joint Doctorate (EJD) in Theoretical Chemistry and Computational Modeling (TCCM), which has been financed under the framework of the Innovative Training Networks (ITN) of the MARIE Skłodowska-CURIE Actions (ITN-EJD-642294-TCCM). This work used resources of the Oak Ridge Leadership Computing Facility (OLCF) at the Oak Ridge National Laboratory, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC05-00OR22725. We thank the OLCF for the opportunity to get early access to Summit through the Director's Discretionary program. This work used resources of the Oak Ridge Leadership Computing Facility (OLCF) at the Oak Ridge National Laboratory, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC05-00OR22725. We thank the OLCF for the opportunity to get early access to Summit through the Director's Discretionary program. The authors acknowledge the contributions of our extended research and development team, in particular Jeff Larkin of NVIDIA, and Meilani Wibowo, Maria Izquierdo, R. K. Kathir, and Luis Aguilar of the University of Groningen. This work is part of the (Shell-NWO) research program of the Foundation for Fundamental Research on Matter (FOM), which is part of the Netherlands Organization for Scientific Research (NWO), and part of a European Joint Doctorate (EJD) in Theoretical Chemistry and Computational Modeling (TCCM), which has been financed under the framework of the Innovative Training Networks (ITN) of the MARIE Sk?odowska-CURIE Actions (ITN-EJD-642294-TCCM).

Funders	Funder number
Meilani Wibowo
Netherlands Organization for Scientific Research
OLCF
U.S. Department of Energy	DE-AC05-00OR22725
Office of Science
NVIDIA
Stichting voor Fundamenteel Onderzoek der Materie
Rijksuniversiteit Groningen
Nederlandse Organisatie voor Wetenschappelijk Onderzoek	ITN-EJD-642294-TCCM
Foundation for Fundamental Research on Matter

Keywords

Exascale computing
Nonorthogonal configuration interaction

Access to Document

10.1016/bs.arcc.2018.06.003

Cite this

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GronOR Nonorthogonal Configuration Interaction Calculations at Exascale

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