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VECTORIZATION OF MOLECULAR-DYNAMICS SIMULATION FOR FLUIDS OF NONSPHERICAL MOLECULES
被引：8
作者：
GUPTA, S
机构：
[1] Louisiana State Univ, Baton Rouge,, LA, USA, Louisiana State Univ, Baton Rouge, LA, USA
关键词：
COMPUTERS;
-;
Performance;
D O I：
10.1016/0010-4655(88)90040-9
中图分类号：
TP39 [计算机的应用];
学科分类号：
081203 ;
0835 ;
摘要：
A simple method is described for molecular dynamics simulation of fluids of nonspherical molecules on vector processing supercomputers such as the IBM-3090 with Vector Facility and the CRAY-XMP. Speeds-up of around two are reported for fluids modeled using a Gaussian overlap pair potential, a diatomic Lennard-Jones pair potential, and a six-site Lennard-Jones potential for benzene. It is also shown that modifications to make the program suitable for vector processing requires 5 to 10% more computation.
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页码：197 / 206
页数：10
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