To get OpenMD up and running, there are some required (and optional) software packages you should have to create a functioning build environment:

On a Mac (OS X 10.5 or greater)

  1. Install Xcode (either download it or find it on your Mac OS X Install DVD in the “Optional Installs” directory).
  2. Install MacPorts
  3. Open a Terminal window, and update your MacPorts installation to the latest portfiles: 
    sudo /opt/local/bin/port -v selfupdate
sudo /opt/local/bin/port -d sync
  4. Install the relevant prerequisite packages: 
    sudo /opt/local/bin/port install subversion openbabel qhull zlib fftw-3
sudo /opt/local/bin/port install openmpi +gcc43

    You can go have lunch or coffee while these are being built and installed. The last command installs the parallel libraries as well as a recent copy of gfortran.  If you don’t install openmpi from MacPorts, you will need to install another package which provides a Fortran95 compiler.  We suggest the gcc43 package in that case.

  5. Install some optional software if you want to use and interact with the data produced by OpenMD: 
    sudo /opt/local/bin/port install jmol xmgr grace py26-numeric
  6. Install some optional software if you want to develop or add to OpenMD: 
    sudo /opt/local/bin/port install antlr autoconf

On Linux

  1. Use yum, apt-get, or the package manager in your favorite distribution to install the following packages and all of their prerequisites. Package names depend on the Linux variant, so in Fedora (and Red Hat) the package names are: 
    fftw
fftw-devel
gcc
gcc-c++
gcc-gfortran
make
openbabel
openbabel-devel
openmpi
openmpi-devel
perl
qhull
qhull-devel
subversion
zlib
zlib-devel

    In Ubuntu (and probably other Debian-based versions), the packages are:

    fftw3
fftw3-dev
gcc
g++
gfortran
make
openbabel
libopenbabel-dev
openmpi-bin
libopenmpi-dev
perl
qhull-bin
libqhull-dev
subversion
zlib-bin
zlib1g-dev
  2. Install some optional packages if you want to use and interact with the data produced by OpenMD: 
    jmol
grace
python-numeric
  3. Install some optional software if you want to develop or add to OpenMD: 
    antlr
autoconf

On Windows

You’re largely on your own here, because we don’t have a windows machine on which to test OpenMD.

  1. You can use cygwin to get a lot of the relevant packages installed on a windows machine. One suggestion is to follow the Cygwin Installation How-To guide
  2. Refer to the list of packages for linux above to get the correct packages installed

Building from source

If you are building all of the prerequisites from source, you’ll need (in addition to C, C++, and Fortran95 compilers):

  1. make – The GNU variant of make is required for building OpenMD.
  2. perl – You probably already have this.
  3. Open MPI – A very good implementation of the MPI-2 specification for parallel computing.
  4. qhull – A computational geometry toolbox for computing convex hulls and Delaunay triangulations
  5. openbabel – a chemical toolbox for converting between different data formats
  6. fftw – a library for computing discrete Fourier transforms.  Get version 3.

You’ll also likely want to download and compile the following useful tools for interacting with the data:

  1. Jmol
  2. xmgr
  3. grace
  4. NumPy
  5. vmd

If you are going to be extending or developing OpenMD, you’ll need the following tools:

  1. antlr – our tool for parsing meta-data files.  You’ll want version 2, not 3.
  2. autoconf – for generating the configure scripts