Large-Scale First-Principles Molecular Dynamics simulations on the BlueGene/L Platform using the Qbox code
F. Gygi, Robert Kim Yates, Juergen Lorenz, Erik W. Draeger, Franz Franchetti, Christoph W. Ueberhuber, Bronis R. de Supinski, Štefan Král, John A. Gunnels, James C. Sexton · 2005
We demonstrate that the Qbox code supports unprecedented large-scale First-Principles Molecular Dynamics (FPMD) applications on the BlueGene/L supercomputer. Qbox is an FPMD implementation specifically designed for large-scale parallel platforms such as BlueGene/L. Strong scaling tests for a Materials Science application show an 86% scaling efficiency between 1024 and 32,768 CPUs. Measurements of performance by means of hardware counters show that 36% of the peak FPU performance can be attained.