Building and Installing

FAHBench is built with CMake and requires the following libraries:

  • Boost (automatically downloaded and built)
  • OpenMM (source, with fah patches) contain the scientific code to run molecular dynamics calculations.
  • OpenCL must be installed on user machines to drive GPU calculations.
  • CUDA (optional) can be leveraged to drive GPU calculations on nvidia hardware. If the CUDA runtime is not available on user machines, FAHBench will gracefully disable CUDA as an option. The released binaries aren’t compiled to support CUDA at all. Folding@Home does not use CUDA.
  • Qt5 (optional) is necessary for the GUI.

Linux

  1. Get the prerequisites

    sudo apt-get install qt5-default nvidia-cuda-dev nvidia-opencl-dev

  2. Configure an OpenMM build with CMake.

  3. From a clean build directory, use ccmake to configure the build with your OpenCL, OpenMM, and Qt libraries.

  4. Run make && make install!

Windows

  1. Download and install
    • Visual Studio Community 2015
    • Qt 5.6 (other releases do not include binaries for vs2015 but should work)
    • CMake > 3.1
    • AMD APP SDK
    • (Optional) CUDA SDK

    These all have nice GUI installers.

  2. (Optional) Download and build fftw3 for the CPU platform. I haven’t done this for the official releases. The CPU platform runs much slower without these optimized libraries.

  3. Download OpenMM and build with CMake. The official binaries will not work with vs2015, and do not include fah-specific patches and backports. Build the release configuration. You can disable building the python bindings, C and Fortran bindings, drude, and amoeba plugins to simplify the build.

  4. Build the INSTALL project to install OpenMM.

  5. Run CMake on the fahbench source directory. Finagle it until it has found all of the dependencies you just spent so long getting in order. Start by setting:

    • CMAKE_PREFIX_PATH to .../Qt/5.6/msvc2015_64/
    • OPENMM_xxx to where you installed OpenMM.
  6. Build and install! CMake will copy the relevant OpenMM and Qt dlls to the bin/ install directory.

Vagrant

  1. Make sure your git submodules are initialized (openmm)

  2. Download a .tar.bz2 release of the AMDAPPSDK into this directory. The provisioning script can’t download it because you have to accept a license agreement through a web browser. The file has to be of the form AMD-APP-SDK-*.tar.bz2

  3. Run vagrant up.

  4. Enter the virtual machine with vagrant ssh

  5. Run install-openmm.sh, then install-fahbench.sh. Build artifacts will be copied to the dist/ directory in this repository.