THE RESEARCH OF THE ASYNCHRONOUS IMPLEMENTATION OF MOLECULAR DYNAMICS ON PDCS "BURAN"
Scaling molecular dynamics is complicated by the presence of global barriers, which are used to maintain lists of neighbor particles, which are updated during computation. This paper presents an asynchronous algorithm of molecular dynamics simulation, which is devoid of this shortcoming. Synchronization in the presented algorithm relies solely on local interactions between the cores responsible for nearby areas. This solution is based on the computation model and the architecture of the parallel dataflow computation system «Buran».