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

Matthias Hennemann; Timothy Clark

doi:10.1007/s00894-014-2331-4

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

Matthias Hennemann, Timothy Clark

School of Pharmacy & Biomedical Sciences

Friedrich-Alexander University Erlangen-Nürnberg

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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 language	English
Article number	2331
Pages (from-to)	2331
Journal	Journal of Molecular Modeling
Volume	20
Early online date	30 Jun 2014
DOIs	https://doi.org/10.1007/s00894-014-2331-4
Publication status	Published - Jun 2014

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10.1007/s00894-014-2331-4

V13.05.2014
The final publication is available at Springer via http://dx.doi.org/10.1007/s00894-014-2331-4
Accepted author manuscript (Post-print), 851 KBLicence: CC BY-SA

http://link.springer.com/article/10.1007/s00894-014-2331-4

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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.",

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AU - Clark, Timothy

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AB - 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.

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M1 - 2331

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

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