Gygi Research Group

Qbox home page

Qbox is a C++/MPI scalable parallel implementation of first-principles molecular dynamics (FPMD) based on the plane-wave, pseudopotential formalism. Qbox is designed for operation on large parallel computers.

Documentation

The Qbox User Guide describes the main features of the code. The design of Qbox is discussed in a recent architecture paper (IBM J. Res. Dev. 52 p.137 (2008)).

Qbox list

A forum dedicated to questions regarding Qbox installation and use is available at http://fpmd.ucdavis.edu/qbox-list.

Availability

  • latest release: 1.50.1
    • New features, bug fixes and known bugs are described in the release notes. See also the "notes" file in the source directory of the distribution.

    Building from source

    Download the source tar file, and read the build instructions.

    Precompiled executables

    Download qbox-1.47.0-x86_64-fedora8.tgz (4.3 MB). Fedora8 2.6.26.8-57.fc8 x86_64
    Download qbox-1.45.3-x86_64-fedora8.tgz (6.6 MB). Fedora8 2.6.26.6-49.fc8 x86_64
    Download qbox-1.43.2-x86_64-FC8.tgz (7.8 MB). Fedora Core 8 2.6.23.1-42.fc8 x86_64
    Download qbox-1.43.2-MacOSX.tgz (7.1 MB). MacOSX i386 Darwin Kernel Version 8.11.1
    Download qbox-1.37.0-x86_64-RedHat.tgz. RedHat Enterprise Linux 3 x86_64

    Teragrid platforms

  • NICS Kraken (Cray XT-5) kraken.nics.tennessee.edu
  • mercury (IA-64 887 dual Itanium2 nodes) login-hg.ncsa.teragrid.org
  • cobalt (SGI Altix 1024 nodes Itanium2) login-co.ncsa.teragrid.org
  • tungsten (Xeon IA32 1280 dual nodes) login-w.ncsa.teragrid.org

    • Other platforms

  • NCSA abe (IA64 1200 nodes dual-socked quad-core) abe.ncsa.uiuc.edu
  • ANL bgl (1024-node dual PPC440 BlueGene/L) bgl.mcs.anl.gov
  • ANL BG/P (Qbox release 1.23.4anl)
  • NERSC Cray-XT4 (9660 dual-core opteron nodes) franklin.nersc.gov
  • Thunder: 4096-CPU Itanium2 cluster at the Lawrence Livermore National Laboratory
  • 65,536-node BlueGene/L at the Lawrence Livermore National Laboratory
  • 1024-node BlueGene/L at the San-Diego Supercomputer Center