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

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.