Large-scale electronic structure calculations of high-Z metals on the BlueGene/L platform

Abstract

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. © 2006 IEEE.