Complete source code and samples:

Download OpenMD

MD5sum: 89abd3a59626df033a4af7f4b8f72724
SHA256: e0c1b02a691f2ed2495faac497ccd94fae007d8629498b45681eca8d256b7ced
rmd160: 47454790c7e89baf55385b01c3edfcc27f0512ee

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 C++ compiler. We build and test OpenMD on the following architecture & compiler combinations:
    Architecture CXX Notes
    macOS 12.3 (intel) c++ (Apple clang 13.1.6 Open MPI 4.1.3)
    Linux (Ubuntu 21.04 – Intel x86_64) g++ (GNU v. 11.2.0, Open MPI 4.1.0)
    Linux (RHEL 7.7 – AMD x86_64) icpc (GNU v. 8.3.0, Open MPI 4.0.1)

    OpenMD uses features in the standard template library (STL).  Most modern 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 macOS.

Building OpenMD

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