Experiences with Asynchronous Parallel Molecular Dynamics Simulations

摘要

This article provides some insight in the runtime behavior of asynchronous method for parallel molecular dynamics simulations that we recently introduced. From this, the advantages of the asynchronous mode of operation becomes very obvious, i.e. the abilities to hide message passing latencies, to reduce network congestion and to level out processing power and/or load fluctuations. The conclusions are validated by simulation runs on a network of up to 12 workstations, comparing the results to a synchornous mode of execution.