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:
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.
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.
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.
sudo apt-get install build-essentialand then type your own password
su -c 'yum groupinstall "Development Tools"'and then type the root password
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.
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.