Architecture of Qbox: A scalable first-principles molecular dynamics code. 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.
Keywords for this software
References in zbMATH (referenced in 8 articles )
Showing results 1 to 8 of 8.
- He Ma; Marco Govoni; Giulia Galli: PyZFS: A Python package for first-principles calculations of zero-field splitting tensors. (2020) not zbMATH
- He Ma, Wennie Wang, Siyoung Kim, Man-Hin Cheng, Marco Govoni, Giulia Galli: PyCDFT: A Python package for constrained density functional theory (2020) arXiv
- Lin, Lin; Lu, Jianfeng; Ying, Lexing: Numerical methods for Kohn-Sham density functional theory (2019)
- Bao, Gang; Hu, Guanghui; Liu, Di: Real-time adaptive finite element solution of time-dependent Kohn-Sham equation (2015)
- Vecharynski, Eugene; Yang, Chao; Pask, John E.: A projected preconditioned conjugate gradient algorithm for computing many extreme eigenpairs of a Hermitian matrix (2015)
- Jia, Weile; Fu, Jiyun; Cao, Zongyan; Wang, Long; Chi, Xuebin; Gao, Weiguo; Wang, Lin-Wang: Fast plane wave density functional theory molecular dynamics calculations on multi-GPU machines (2013)
- Duchemin, Ivan; Gygi, François: A scalable and accurate algorithm for the computation of Hartree-Fock exchange (2010)
- Gygi, François: Architecture of qbox: A scalable first-principles molecular dynamics code. (2008) ioport