PARALLEL SIMULATION OF SHEAR-FLOW OF POLYMERS BETWEEN STRUCTURED WALLS BY MOLECULAR-DYNAMICS SIMULATION ON PVM

A parallel algorithm has been developed for the simulation of Couette shear How between structured walls. The algorithm is designed to simul ate the shear flow of atomic and molecular fluids. The parallel link-c ells model is used for parallelization with some modifications for acc ommodating the nonperiodic boundaries in the wall direction. Some tech niques are also introduced for handling the non-homogeneous nature of the flow in the proximity of the physical walls in order to achieve a balanced workload between processors. PVM (Parallel Virtual Machine) i s employed as the message passing paradigm for communication between t he processors. The algorithm has been tested for a number of benchmark s with different sizes for simulating the shear flow of n-hexadecane. The maximum number of processors used was 28 DEC Alpha 500/256 worksta tions which were connected by a 100 Mbits/s Ethernet. A maximum speedu p of 11 was obtained with 28 processors. The efficiency ranged from 92 % to 40% depending on the number of processors and the system size. (C ) 1997 Elsevier Science B.V.