Architecture of Qbox: A scalable first-principles molecular dynamics code

Abstract

We describe the architecture of Qbox, a parallel, scalable first-principles molecular dynamics (FPMD) code. Qbox is a C++/Message Passing Interface implementation of FPMD based on the plane-wave, pseudopotential method for electronic structure calculations. It is built upon well-optimized parallel numerical libraries, such as Basic Linear Algebra Communication Subprograms (BLACS) and Scalable Linear Algebra Package (ScaLAPACK), and also features an Extensible Markup Language (XML) interface built on the Apache Xerces-C library. We describe various choices made in the design of Qbox that led to excellent scalability on large parallel computers. In particular, we discuss the case of the IBM Blue Gene/L™ platform on which Qbox was run using up to 65,536 nodes. Future design challenges for upcoming petascale computers are also discussed. Examples of applications of Qbox to a variety of first-principles simulations of solids, liquids, and nanostructures are briefly described.