Gordon Bell finalists I---Large-scale electronic structure calculations of high-Z metals on the BlueGene/L platform
François Gygi, Christoph W. Ueberhuber, Juergen Lorenz, Erik W. Draeger, Martin Schulz, Bronis R. de Supinski, John A. Gunnels, Vernon Austel, James C. Sexton, Franz Franchetti, Štefan Král · 2006
First-principles simulations of high-Z metallic systems using the Qbox code on the BlueGene/L supercomputer demonstrate unprecedented performance and scaling for a quantum simulation code. Specifically designed to take advantage of massively-parallel systems like BlueGene/L, Qbox demonstrates excellent parallel efficiency and peak performance. A sustained peak performance of 207.3 TFlop/s was measured on 65,536 nodes, corresponding to 56.5% of the theoretical full machine peak using all 128k CPUs.