Computational chemistry on parallel computers

Technical Report · Tue Mar 01 00:00:00 EST 1994

DOI:https://doi.org/10.2172/10132716· OSTI ID:10132716

Harrison, R J; Shepard, R; Wagner, A F

The recent successful adaptation of mainline computational chemistry codes to parallel computers introduces a new era of cost-effective, computer-intensive chemistry applications and paves the way for future applications on massively parallel centralized computers being developed under the High Performance Computer and Communications Initiative. Parallel computer architecture offers the promise of inexpensive supercomputing for the price of effort in algorithm adaptations to parallelism. In Chemical Sciences-supported work at Argonne, beginning efforts at algorithm changes in computational chemistry codes has resulted in program performances on the Group`s 12-processor Alliant computer superior to that on one-processor Cray X-MP or Y-MP computers. The effort so far has focused on sophisticated and highly accurate electronic structure production codes for determining the forces between atoms and molecules responsible for chemical structure, spectra, and reactivity. Some effort has also been invested in trajectory simulations of molecular dynamics. The American-made Alliant computer (model FX/2812) is one of the latest generation of shared-memory group- or division-size computers that generally cost about an order of magnitude less than the laboratory- or university-size computers such as Crays.

• Research Organization: Argonne National Lab. (ANL), Argonne, IL (United States)
• Sponsoring Organization: USDOE, Washington, DC (United States)
• DOE Contract Number: W-31109-ENG-38
• OSTI ID: 10132716
• Report Number(s): ANL/CHM/PP-73485; ON: DE94008106
• Resource Relation: Other Information: PBD: [1994]
• Country of Publication: United States
• Language: English

Related Subjects

74 ATOMIC AND MOLECULAR PHYSICS
37 INORGANIC
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PHYSICAL AND ANALYTICAL CHEMISTRY
99 GENERAL AND MISCELLANEOUS//MATHEMATICS, COMPUTING, AND INFORMATION SCIENCE
CHEMISTRY
COMPUTER CALCULATIONS
MOLECULES
CONFIGURATION INTERACTION
PARALLEL PROCESSING
ELECTRONIC STRUCTURE
MOLECULAR STRUCTURE
SELF-CONSISTENT FIELD
664100
400201
990200
THEORY OF ELECTRONIC STRUCTURE OF ATOMS AND MOLECULES
CHEMICAL AND PHYSICOCHEMICAL PROPERTIES
MATHEMATICS AND COMPUTERS