Complete source code and samples:
Alternatively you can use git to get a copy of the bleeding edge version of OpenMD:
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:
- A good C++ compiler. We build and test OpenMD on the following architecture & compiler combinations:
Architecture CXX Notes macOS 10.12 (intel) c++ (Apple LLVM 8.1.0 Open MPI 1.10.3) macOS 10.12 (intel) g++ (GNU v. 6.3.0) Linux (Ubuntu 16.10 – Intel x86_64) g++ (GNU v. 6.2.0, Open MPI 1.10.3) Linux (RHEL 7.3 – AMD x86_64) icpc (Intel v. 15.0, Open MPI 1.10.2)
OpenMD uses features in the standard template library (STL). Most (but not all) C++ compilers support these features.
- 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.
- 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.
- Other optional (but quite useful) libraries that will unlock some important features of OpenMD: Open Babel, Qhull, FFTW, Doxygen
- Some of the utility scripts depend on Python and Perl. These interpreters are common installations on most flavors of Unix and macOS.
Once you’ve got all the prerequisites installed and working, you can follow our tutorial on building and installing OpenMD.