MOLECULAR DYNAMICS COMES OF AGE: 320 BILLION ATOM SIMULATION ON BlueGene/L

Abstract

As computational power is increasing, molecular dynamics simulations are becoming more important in materials science, chemistry, physics, and other fields of science. We demonstrate weak and strong scaling of our classical molecular dynamics code SPaSM on Livermore's BlueGene/L architecture containing 131 072 IBM PowerPC440 processors. A maximum of 320 billion atoms have been simulated in double precision, corresponding to a cubic piece of solid copper with an edge length of 1.56 μm.