Complete source code and samples:

Download OpenMD


OpenMD-3.0.tar.gz

MD5sum: a5f694877a54e2a93cb18e22ea74cdfa
SHA256: fe849f0ed4e3940070544f9fdebde2441614311cc51a847caf3aa71cf684d5b8
rmd160: d43328911c02be878b3e3c5cfdf670b1d95cbd63

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

git clone https://github.com/OpenMD/OpenMD.git

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

Prerequisites

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++17-compliant compiler. We’ve built and tested OpenMD on the following architecture & compiler combinations:
    Architecture CXX Notes
    macOS Sonoma (intel & arm) c++ (Apple clang 15.3, Open MPI 5.0.3)
    Linux (Ubuntu 24.04 – Intel x86_64) g++ (GNU v. 12.3, Open MPI 4.1.6)
    Linux (RHEL 9.4 – Intel x86_64) icpx (Intel version 23.0, Intel MPI 2021.8)
    OpenMD uses features in the C++ standard library and language features from C++17. 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 Babel, Qhull, FFTW, Doxygen
  5. Some of the utility scripts depend on Python. This interpreter is a common installation 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.