Installation Instructions for MCX

1. System Requirements
2. Running MCX
3. Running MCX with GUI
4. Compiling MCX from source code
4.1. Download the source code
4.2. Install the compilers
4.3. Setup paths
4.4. make your binary

1. System Requirements

We aim to port MCX for all modern GPUs. Currently, we have two MCX editions, the CUDA-edition supported only on the NVIDIA graphics card, and an OpenCL-edition, supported for all opencl-compliant compute devices (Intel/AMD CPUs, NVIDIA GPU and AMD GPUs, etc). In order to run MCX for CUDA, you have to make sure you have the right hardware and software support, this includes:

  • a CUDA enabled graphics card made by nVidia, a full list of supported cards can be found here
  • a computer running GNU/Linux, Windows or Mac OS
  • pre-installed CUDA driver and video driver, you can download from here

The oldest NVIDIA card supported by MCX is the GeForce 8800 series (Compute Capability 1.0, circa 2006). Generally, the newer the hardware, the faster the speed. We strongly recommend you start with the latest generation graphics cards to maximize MCX's performance.

2. Running MCX

Once you are convinced that your hardware and software support are both in-place, you need to setup the system environment variable in order to let MCX find the needed CUDA run-time library. For Linux and Mac OS users, you might need to add the following settings to your shell initialization file. Use "echo $SHELL" command to identify your shell type. For c-shell, i.e. csh/tcsh, add the following lines to your ~/.cshrc file

  if ("`uname -p`" =~ "*_64" ) then
          setenv LD_LIBRARY_PATH "/usr/local/cuda/lib64"
  else
          setenv LD_LIBRARY_PATH "/usr/local/cuda/lib"
  endif
  setenv PATH "/usr/local/cuda/bin:$PATH"
and for "bash" or "sh" users, add
  if [[ "`uname -p`" =~ .*_64 ]]; then
          export LD_LIBRARY_PATH="/usr/local/cuda/lib64"
  else
          export LD_LIBRARY_PATH="/usr/local/cuda/lib"
  fi
  export PATH="/usr/local/cuda/bin:$PATH"
to your ~/.bash_profile. If the libcudart.so* file is installed in a non-standard folder, please replace the paths in the above scripts to your installation path where libcudart.so resides.

Then, you can simply start mcx by running the executable located at <mcx>/bin/mcx.

To list all supported options, you just type mcx without any parameters, it will print the help information.

3. Running MCX with GUI

If you are used to graphics interfaces, you can find an executable mcxstudio under the same folder as mcx. MCX Studio is a cross-platform interface to interact with MCX. It gives users a straightforward way to set various of parameters for a MCX session, and organize different sessions into projects that can be saved for later use. Please read README to see how to use this tool to create, run and save the simulation sessions.

4. Compiling MCX from source code

If you want to compile an executable on your machine from the source code, you should follow the steps described below:

4.1. Download the source code

You need to first download the source code from the Download page.

4.2. Install the compilers

You need install the CUDA and C compilers on your system, this includes
  • 1. CUDA compiler and run-time libraries: this will be installed when you download and install the CUDA driver/sdk/tools from this link
  • 2. GNU toolchain: you need to have gcc and make commands on your system. Usually
    • for Debian-based Linux users, you can get these basic compiling tools by a single command:
      sudo apt-get install build-essential
      and then type your own password
    • for Redhat-based systems:
      su -c 'yum groupinstall "Development Tools"'
      and then type the root password
    • for Windows users, you need to install MinGW, a minimum Unix system on Windows, the automatic-installer can be downloaded from here.
    • for Mac OS users, the GNU compilers can be installed from the Xcode tools from this link
  • 3. For Windows, you also need to install Microsoft Visual C++ 200x Express Edition (or the full version; the Express edition is free. MCX was tested with VC++2005).

4.3. Setup paths

For Linux/Mac OS users, you need to make sure you have followed the instructions to setup the paths described in the "Running MCX" section.

For Windows, one need to add the path to nvcc (by default, C:\CUDA\bin), path to cl.exe (by default, C:\Program Files\Microsoft Visual Studio 8\VC\bin) and path to gcc/make (by default, C:\MinGW\bin) to your Path environment variable. You can follow the screenshots as in this tutorial, and paste the following string at the beginning of the variable value field.

 C:\Program Files\Microsoft Visual Studio 8\VC\bin;C:\MinGW\bin;C:\CUDA\bin;

If you have installed VC2008, you need to replace "Microsoft Visual Studio 8" to "Microsoft Visual Studio 9".

If you have installed CUDA, MSVC or MinGW at a non-standard location, please open the Makefile under <mcx>/src to update all the library/include directories to the actual path.

4.4. make your binary

For Linux/Mac OS, you need to open an terminal, "cd" to <mcx>/src, and type "make". This will compile MCX with the default option, i.e. non-atomic memory write, LL5 RNG and fast-math library. You can "cat Makefile" and see other options. If everything is working ok, you should see a binary file generated under <mcx>/bin.

For Windows, you need to double click on a shortcut named "MSYS", a terminal will pop up. Then type "cd /path/to/your/mcx/src", then type "make". The binary will be generated as <mcx>/bin/mcx.exe.

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