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.
Bibliographical noteFunding 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.
Copyright 2014 Elsevier B.V., All rights reserved.
- Simulation of rotationally inelastic collisions
- implementation features
- timing results