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 |
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Article number | 2331 |
Pages (from-to) | 2331 |
Journal | Journal of Molecular Modeling |
Volume | 20 |
Early online date | 30 Jun 2014 |
DOIs | |
Publication status | Published - Jun 2014 |