Strategies and performance norms for efficient utilization of vector pipeline computers as illustrated by the classical mechanical simulation of rotationally inelastic collisions

David L. Cochrane; Donald G. Truhlar

doi:10.1016/0167-8191(88)90006-3

Strategies and performance norms for efficient utilization of vector pipeline computers as illustrated by the classical mechanical simulation of rotationally inelastic collisions

David L. Cochrane
, Donald G. Truhlar

Chemistry (Twin Cities)

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

10 Scopus citations

Abstract

We discuss the vectorization of a classical mechanical trajectory code which simulated the interaction of a rotationally excited rigid rotator with a colliding atom. This code was optimized in FORTRAN 77 and can be run on either a VAX 11/780 minicomputer or a CRAY-1 vector pipeline supercomputer. The article presents a global strategy for vectorizing a classical mechanical trajectory code, a set of performance criteria for characterizing the vectorization of a computer code, and an analysis of the four major subroutines of the vectorized trajectory code in terms of this strategy and these criteria.

Original language	English (US)
Pages (from-to)	63-85
Number of pages	23
Journal	Parallel Computing
Volume	6
Issue number	1
DOIs	https://doi.org/10.1016/0167-8191(88)90006-3
State	Published - Jan 1988

Bibliographical note

Funding Information:
We acknowledge the University of Minnesota Supercomputer Institute for a grant of time on the University of Minnesota Supercomputer Institute CRAY-1 computer. This work was also supported in part by the National Science Foundation under grant no. CHE83-17944.

Keywords

CRAY-1
Simulation of rotationally inelastic collisions
implementation features
timing results
vectorization

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10.1016/0167-8191(88)90006-3

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title = "Strategies and performance norms for efficient utilization of vector pipeline computers as illustrated by the classical mechanical simulation of rotationally inelastic collisions",

abstract = "We discuss the vectorization of a classical mechanical trajectory code which simulated the interaction of a rotationally excited rigid rotator with a colliding atom. This code was optimized in FORTRAN 77 and can be run on either a VAX 11/780 minicomputer or a CRAY-1 vector pipeline supercomputer. The article presents a global strategy for vectorizing a classical mechanical trajectory code, a set of performance criteria for characterizing the vectorization of a computer code, and an analysis of the four major subroutines of the vectorized trajectory code in terms of this strategy and these criteria.",

keywords = "CRAY-1, Simulation of rotationally inelastic collisions, implementation features, timing results, vectorization",

author = "Cochrane, \{David L.\} and Truhlar, \{Donald G.\}",

note = "Funding Information: We acknowledge the University of Minnesota Supercomputer Institute for a grant of time on the University of Minnesota Supercomputer Institute CRAY-1 computer. This work was also supported in part by the National Science Foundation under grant no. CHE83-17944.",

year = "1988",

month = jan,

doi = "10.1016/0167-8191(88)90006-3",

language = "English (US)",

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AU - Cochrane, David L.

AU - Truhlar, Donald G.

N1 - Funding Information: We acknowledge the University of Minnesota Supercomputer Institute for a grant of time on the University of Minnesota Supercomputer Institute CRAY-1 computer. This work was also supported in part by the National Science Foundation under grant no. CHE83-17944.

PY - 1988/1

Y1 - 1988/1

N2 - We discuss the vectorization of a classical mechanical trajectory code which simulated the interaction of a rotationally excited rigid rotator with a colliding atom. This code was optimized in FORTRAN 77 and can be run on either a VAX 11/780 minicomputer or a CRAY-1 vector pipeline supercomputer. The article presents a global strategy for vectorizing a classical mechanical trajectory code, a set of performance criteria for characterizing the vectorization of a computer code, and an analysis of the four major subroutines of the vectorized trajectory code in terms of this strategy and these criteria.

AB - We discuss the vectorization of a classical mechanical trajectory code which simulated the interaction of a rotationally excited rigid rotator with a colliding atom. This code was optimized in FORTRAN 77 and can be run on either a VAX 11/780 minicomputer or a CRAY-1 vector pipeline supercomputer. The article presents a global strategy for vectorizing a classical mechanical trajectory code, a set of performance criteria for characterizing the vectorization of a computer code, and an analysis of the four major subroutines of the vectorized trajectory code in terms of this strategy and these criteria.

KW - CRAY-1

KW - Simulation of rotationally inelastic collisions

KW - implementation features

KW - timing results

KW - vectorization

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DO - 10.1016/0167-8191(88)90006-3

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AN - SCOPUS:45549116601

SN - 0167-8191

VL - 6

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JO - Parallel Computing

JF - Parallel Computing

IS - 1

ER -

Strategies and performance norms for efficient utilization of vector pipeline computers as illustrated by the classical mechanical simulation of rotationally inelastic collisions

Abstract

Bibliographical note

Keywords

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