EMPIRE: a highly parallel semiempirical molecular orbital program. 1 : self-consistent field calculations

Matthias Hennemann, Timothy Clark

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Abstract

EMPIRE is a massively parallel semiempirical (NDDO) molecular-orbital program designed to scale well both on single multi-core nodes (using open MP) and on large clusters (using a hybrid open MP/MPI model). The program design and performance are discussed for single self-consistent-field calculations on up to 55,000 (the adamantane crystal shown in the graphic) atoms and on both single- and multi-node machines using either Windows 7 or Linux. EMPIRE currently carries out the full SCF calculation with no local approximations or other linear-scaling techniques. The single-node version is available free of charge to bona fide academic groups.
Original languageEnglish
Article number2331
Pages (from-to)2331
JournalJournal of Molecular Modeling
Volume20
Early online date30 Jun 2014
DOIs
Publication statusPublished - Jun 2014

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