Load-balancing of Molecular Dynamics bySubdivision And Distribution of Domains in LargeMulti-Core Systems

Abstract: Abstract Molecular dynamics simulates the behaviour of particles in interaction by calculating the trajectories using computational demanding numerical methods. A Molecular dynamics application often takes advantage of modern computer architecture with large multi-core systems by subdividing the simulated scenario into smaller domains. The subdivided domains are distributed over a number of instances running in parallel to gain computational performance. A problem with domain decomposition is uneven particle distribution which can cause load imbalance. This report suggest a solution based on further subdivision and distribution of domains on application level.