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

Friedrich-Alexander University Erlangen-Nürnberg

Research output: Contribution to journal › Article › peer-review

402 Downloads (Pure)

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

Access to Document

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

Cite this

@article{a39bd9519475491a903b3babcd1ec998,

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

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.",

author = "Matthias Hennemann and Timothy Clark",

note = "The final publication is available at Springer via http://dx.doi.org/10.1007/s00894-014-2331-4",

year = "2014",

month = jun,

doi = "10.1007/s00894-014-2331-4",

language = "English",

volume = "20",

pages = "2331",

journal = "Journal of Molecular Modeling",

issn = "1610-2940",

publisher = "Springer Science and Business Media Deutschland GmbH",

}

TY - JOUR

T1 - EMPIRE

T2 - a highly parallel semiempirical molecular orbital program. 1 : self-consistent field calculations

AU - Hennemann, Matthias

AU - Clark, Timothy

N1 - The final publication is available at Springer via http://dx.doi.org/10.1007/s00894-014-2331-4

PY - 2014/6

Y1 - 2014/6

N2 - 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.

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.

U2 - 10.1007/s00894-014-2331-4

DO - 10.1007/s00894-014-2331-4

M3 - Article

SN - 1610-2940

VL - 20

SP - 2331

JO - Journal of Molecular Modeling

JF - Journal of Molecular Modeling

M1 - 2331

ER -

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

Abstract

Access to Document

Fingerprint

Cite this