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 the following architecture paper (IBM J. Res. Dev. 52 p.137 (2008)).

The Qbox bugs database describes bugs found in Qbox.

Qbox tools

A set of tools is available for post-processing and visualization of Qbox output.

Qbox list

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

Availability

  • latest release: 1.60.0
  • A number of precompiled serial versions (not using MPI) are available. See precompiled executables below.
    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-1.50.4-x86_64_fedora8_serial.tgz (6.1 MB). Fedora8 2.6.26.8-57.fc8 x86_64
    Download qbox-1.50.2-x86_64_fedora8_serial.tgz (7.1 MB). Fedora8 2.6.26.8-57.fc8 x86_64
    Download qbox-1.52.3-MacOSX.tgz (2.2 MB). MacOSX i386 Darwin Kernel Version 10.5.0
    Download qbox-1.43.2-MacOSX.tgz (7.1 MB). MacOSX i386 Darwin Kernel Version 8.11.1

    Teragrid platforms

  • PSC Blacklight (SGI UV 4096 cores) blacklight.psc.edu
  • NICS Kraken (Cray XT-5) kraken.nics.tennessee.edu
  • TACC Stampede (Dell) stampede.tacc.teragrid.org
  • trestles trestles.sdsc.edu
  • Other platforms

  • ANL BG/Q
  • ANL BG/P
  • NERSC Cray-XE6 hopper.nersc.gov
  • BlueGene/L ubgl at the Lawrence Livermore National Laboratory