Chapter Three - GronOR Nonorthogonal Configuration Interaction Calculations at Exascale

Book · Mon Oct 01 04:00:00 EDT 2018

OSTI ID:1489550

Straatsma, T.P. ^[1]; Broer, Ria ^[2]; Faraji, Shirin ^[3]; Havenith, Remco ^[2]

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1. ORNL
2. University of Groningen, The Netherlands
3. University of Groningen, Netherlands

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.

• Research Organization: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR) (SC-21)
• DOE Contract Number: AC05-00OR22725
• OSTI ID: 1489550
• Country of Publication: United States
• Language: English