mattwthompson / gomc

GOMC - GPU Optimized Monte Carlo is a parallel molecular simulation code designed for high-performance simulation of large systems

GOMC - GPU Optimized Monte Carlo

Current Release: 2.40 (5/9/2019)

We recommend the GOMC Project Website and the user manual for further information and examples.

To cite GOMC project, please use GOMC SoftwareX paper.

Building GOMC on GNU/Linux, macOS, or Cygwin:

1. Clone or download our code from GitHub:

   git clone https://github.com/GOMC-WSU/GOMC.git

2. Go into the GOMC directory:

   cd GOMC

3. Give execution permission:

   chmod u+x metamake.sh

4. Run metamake file:

   ./metamake.sh

5. Step 4 should generate all the executables in bin directory

You can set the number of the threads using the +pN argument, where N is the number of threads. For example:

./GOMC_<CPU|GPU>_XXXX +p4 in.conf

Which will run 4 threads and reads input file "in.conf".

NOTES: Building GOMC requires cmake, available at http://www.cmake.org and in most Linux package repositories (as cmake). If you wish to utilize NVIDIA graphic cards you will need to install NVIDIA toolkit before compiling. The metamake file will automatically detect the location of CUDA installation. (More info in Manual)

BUILDING GOMC ON WINDOWS:

1. Open the Windows-compatible CMake GUI.
2. Set the Source Folder to the GOMC root folder.
3. Set the build Folder to your Build Folder.
4. Click configure, select your compiler/environment
5. Wait for CMake to finish the configuration.
6. Click configure again and click generate.
7. Download CUB library
8. Extract CUB library and copy the "cub" folder from CUB library into "lib" folder inside GOMC directory.
9. Open the CMake-generated project/solution etc. to the desired IDE (e.g Visual Studio).
10. Using the solution in the IDE of choice build GOMC per the IDE's standard release compilation/executable generation methods.

NOTES: You can also use CMake from the Windows command line if its directory is added to the PATH environment variable.