Benchmark studies of the Bending Corrected Rotating Linear Model (BCRLM) reactive scattering code: Implications for accurate quantum calculations

Conference · Mon Jan 01 00:00:00 EST 1990

OSTI ID:6600806

Hayes, E F; Darakjian, Z ^[1]; Walker, R B ^[2]

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1. Rice Univ., Houston, TX (USA). Dept. of Chemistry
2. Los Alamos National Lab., NM (USA)

The Bending Corrected Rotating Linear Model (BCRLM), developed by Hayes and Walker, is a simple approximation to the true multidimensional scattering problem for reaction of the type: A + BC {yields} AB + C. While the BCRLM method is simpler than methods designed to obtain accurate three dimensional quantum scattering results, this turns out to be a major advantage in terms of our benchmarking studies. The computer code used to obtain BCRLM scattering results is written for the most part in standard FORTRAN and has been reported to several scalar, vector, and parallel architecture computers including the IBM 3090-600J, the Cray XMP and YMP, the Ardent Titan, IBM RISC System/6000, Convex C-1 and the MIPS 2000. Benchmark results will be reported for each of these machines with an emphasis on comparing the scalar, vector, and parallel performance for the standard code with minimum modifications. Detailed analysis of the mapping of the BCRLM approach onto both shared and distributed memory parallel architecture machines indicates the importance of introducing several key changes in the basic strategy and algorithums used to calculate scattering results. This analysis of the BCRLM approach provides some insights into optimal strategies for mapping three dimensional quantum scattering methods, such as the Parker-Pack method, onto shared or distributed memory parallel computers.

• Research Organization: Los Alamos National Lab., NM (USA)
• Sponsoring Organization: DOE/AD
• DOE Contract Number: W-7405-ENG-36
• OSTI ID: 6600806
• Report Number(s): LA-UR-90-3055; CONF-9008159-1; ON: DE91000365
• Resource Relation: Conference: Conference on parallel computation for reaction dynamics, Perugia (Italy), 30 Aug - 1 Sep 1990
• Country of Publication: United States
• Language: English

Related Subjects

71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
99 GENERAL AND MISCELLANEOUS//MATHEMATICS, COMPUTING, AND INFORMATION SCIENCE
REACTION KINETICS
B CODES
BENCHMARKS
BOUNDARY CONDITIONS
FORTRAN
MATRIX ELEMENTS
PARALLEL PROCESSING
R MATRIX
SCATTERING
COMPUTER CODES
KINETICS
MATRICES
PROGRAMMING
PROGRAMMING LANGUAGES
657002* - Theoretical & Mathematical Physics- Classical & Quantum Mechanics
400201 - Chemical & Physicochemical Properties
990200 - Mathematics & Computers