SIMULATION OF ORGANIC LIQUIDS USING PSEUDO-PAIRWISE INTERATOMIC FORCES ON A TOROIDAL TRANSPUTER ARRAY

被引:37
作者
CHYNOWETH, S
KLOMP, UC
SCALES, LE
机构
[1] Shell Research Ltd., Thornton Research Centre, Chester, CH1 3SH
关键词
D O I
10.1016/0010-4655(91)90102-Q
中图分类号
TP39 [计算机的应用];
学科分类号
081203 ; 0835 ;
摘要
A molecular dynamics program for the simulation of lubricants based upon realistic molecular models is described. This software models the shearing of large ensembles of organic molecules undergoing short-range interactions. Detailed molecular structures are used and bonded and non-bonded interactions are taken into account. It is shown how all bonded interactions can be reduced to pseudo-pairwise terms so that, using domain decomposition, an efficient algorithm for the parallel computation of bulk physical properties on local-memory multi-processor machines results. The algorithm embodies a technique for parallel, short-range force computation called the localised multiple systolic loop algorithm. The system described has been implemented on a Transputer array and works with an arbitrary number of processors.
引用
收藏
页码:297 / 306
页数:10
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