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Parallel Simulation of Polymers on the Cray T3E

In this article we present a way of simulating polymer systems on the mesoscopic scale using massively parallel computers. We use a continuum bead-spring model and molecular dynamics with statistical noise and friction to propagate our systems in time. For simple exible polymer melts and networks our model contains only pair interactions. In this case spatial decomposition of the simulation box onto several processing units is the ideal way of parallelizing the problem. We describe the algorithm we use and the data structures involved in considerable detail. The communication overhead is quite small, giving rise to an almost perfect scaling of the algorithm up to 256 Cray T3E processing elements, the only requirement being that our dense systems exceed a particle number of roughly 400 particles per processor. Furthermore we have developed a hybrid approach using both spatial and force decomposition for more complicated interactions along the backbone of the polymer chains. This approach allows us to study the behavior of semi-exible polymers that have bending (three point) and rotational (four point) interactions. This hybrid algorithm proves to be very eecient: It scales very well with the number of processors, and in comparison with the simpler pair interaction algorithm it shows only a 15%-20% drop in performance when used to simulate exible polymers.