Scalability of MD Simulations on QCDOC Massively Parallel Processors

摘要

This report concerns the scalability of molecular dynamics with long-ranged interaction forces such as Coulomb potential on a novel architecture massively parallel computer designed specifically for QCD simulations. Our analysis and numerical experiments suggest that integrating molecular dynamics equations for 10{sup}5 particles for one to ten microseconds of simulated time takes the 104 of the QCDOC processors only days of computing time. This capability is nearly two orders of magnitude higher than the state-of-art over current simulations. We indicate in this paper that such increase in capability is a direct result of the novel QCDOC architecture, with 24 parallel channels of low latency communication per processor. We also suggest the hearts of other applications that may benefit from such platform.