Complete source code and samples:

Download OpenMD

MD5sum: 906b619a2077c4e70538d2a3eacedd23
SHA256: d7170d8c7f593d14f80c88fd434c918bb6e072a6b15a7c9c00010d0e1d361dae
rmd160: fc9b93c5c3170a8a37957a85c7f0c6ba3cf075ab

Alternatively you can use git to get a copy of the bleeding edge version of OpenMD:

git clone

be warned that bleeding edge versions may not run (or even compile), and almost certainly haven’t been tested.


You can use our tutorial for installing the rerequisites for OpenMD.   If you are going it alone, and have some experience building and installing unix software, you’ll need:

  1. A good C++ compiler. We build and test OpenMD on the following architecture & compiler combinations:
    Architecture CXX Notes
    Mac OS X 10.11 (intel) c++ (Apple LLVM 7.3.0 Open MPI 1.10.3)
    Mac OS X 10.11 (intel) g++ (GNU v. 5.4.0)
    Linux (Ubuntu 16.04 – Intel x86_64) g++ (GNU v. 5.4.0, Open MPI 1.10.2)
    Linux (RHEL 6.8 – AMD x86_64) icpc (Intel v. 15.0, Open MPI 1.8.7)
    Linux (RHEL 6.8 – AMD x86_64) pgCC (Portland Group v. 14.6, MPICH 3.1.2)

    OpenMD uses features in the standard template library (STL).  Most (but not all) C++ compilers support these features.

  2. CMake, a cross-platform build system. Most Linux and some Unix distributions provide CMake as a standard package. If not, please download it, and make sure you get a recent version. Mac OS X users can either download the CMake installer or install it from the command line using macports.
  3. An implementation of MPI-2 is optional for the single processor version of OpenMD, but is required if you want OpenMD to run in parallel. We like OpenMPI. Other implementations of MPI-2 also work, but we don’t test them as extensively.
  4. Other optional (but quite useful) libraries that will unlock some important features of OpenMD: Open BabelQhullFFTWDoxygen
  5. Some of the utility scripts depend on Python and Perl. These interpreters are common installations on most flavors of Unix and Mac OS X.

Building OpenMD

Once you’ve got all the prerequisites installed and working, you can follow our tutorial on building and installing OpenMD.