High-performance computational chemistry : hartree-fock electronic structure calculations on massively parallel processors.

Journal Article · Thu Dec 31 23:00:00 EST 1998 · Int. J. High Perform. Comput. Appl.

DOI:https://doi.org/10.1177/109434209901300401· OSTI ID:942401

Tilson, J L; Minkoff, M; Wagner, A F; Shepard, R; Sutton, P; Harrison, R J; Kendall, R A; Wong, A T; PNNL,

The parallel performance of the NWChem version 1.2{alpha} parallel direct-SCF code has been characterized on five massively parallel supercomputers (IBM SP, Kendall Square KSR-2, CRAY T3D and T3E, and Intel Touchstone DELTA) using single-point energy calculations on seven molecules of varying size (up to 389 atoms) and composition (first-row atoms, halogens, and transition metals). The authors compare the performance using both replicated-data and distributed-data algorithms and the original McMurchie-Davidson and recently incorporated TEXAS integrals packages.

• Research Organization: Argonne National Laboratory (ANL)
• Sponsoring Organization: ER
• DOE Contract Number: AC02-06CH11357
• OSTI ID: 942401
• Report Number(s): ANL/MCS-P728-0998
• Journal Information: Int. J. High Perform. Comput. Appl., Journal Name: Int. J. High Perform. Comput. Appl. Journal Issue: 4 ; 1999 Vol. 13; ISSN 1094-3420
• Country of Publication: United States
• Language: ENGLISH

Related Subjects

36 MATERIALS SCIENCE
97 MATHEMATICS AND COMPUTING
ELECTRONIC STRUCTURE
HARTREE-FOCK METHOD
MOLECULES
PARALLEL PROCESSING
PERFORMANCE
SUPERCOMPUTERS