✦ LIBER ✦

Vectorized computation of correlation functions from phase space trajectories generated by molecular dynamics calculations

✍ Scribed by C. Hoheisel; M. Schoen; R. Vogelsang

Publisher: Elsevier Science
Year: 1984
Tongue: English
Weight: 359 KB
Volume: 34
Category: Article
ISSN: 0010-4655
DOI: 10.1016/0010-4655(84)90154-1

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✦ Synopsis

A vectorized version of FORTRAN programs is described which allows the computation of static and dynamic correlation functions to run about a factor 10-15 faster on the Cyber 205 vector machine as compared to the scalar computer 175. As typical examples we discuss the static pair correlation function g(r) and the dynamic velocity autocorrelation function z(:).