Current Release: 2.75 (6/21/2022)
We recommend the GOMC Project Website and the user manual for further information and examples.
To cite GOMC project, please cite the following papers:
- Y. Nejahi, M. Soroush Barhaghi, G. Schwing, L. Schwiebert, J. Potoff. SoftwareX, 13, 100627 (2021). doi: 10.1016/j.softx.2020.100627.
- Y. Nejahi, M. Soroush Barhaghi, J. Mick, B. Jackman, K. Rushaidat, Y. Li, L. Schwiebert, J. Potoff. SoftwareX, 9, 20-27 (2019). doi: 10.1016/j.softx.2018.11.005.
- Clone or download our code from GitHub:
git clone https://github.com/GOMC-WSU/GOMC.git
- Go into the GOMC directory:
cd GOMC
- Give execution permission:
chmod u+x metamake.sh
- Run metamake file:
./metamake.sh
- Step 4 will place all the executables in the
bin
directory.
./metamake.sh
accepts a list of which ensembles to compile. Default behavior, listing no ensembles, is to compile all CPU ensembles and, if CUDA is available, all GPU ensembles. Multiple ensemble names must be separated by spaces. Current accepted values are: CPU
to compile all CPU ensembles, GPU
to compile all GPU ensembles, or you can compile ensembles individually by using any of the following keywords:
NVT
, NPT
, GCMC
, GEMC
, GPU_NVT
, GPU_NPT
, GPU_GCMC
, GPU_GEMC
.
NOTES: Building GOMC requires CMake version 3.18 or newer. CMake is available in most Linux package repositories (as cmake). If you wish to utilize NVIDIA graphics cards you will need to install the NVIDIA toolkit before compiling. The metamake file will automatically detect the location of your CUDA installation. More detailed info can be found in the user manual "User Manual".
- If building GPU executables and the CUDA version is older than CUDA 11, download the CUB library.
- If building GPU executables and the CUDA version is older than CUDA 11, extract the CUB library and copy the "cub" folder from the CUB library into the "lib" folder inside the GOMC directory.
- Open the Windows-compatible CMake GUI.
- Set the Source Folder to the GOMC root folder.
- Set the Build Folder to your build folder.
- Click
Configure
, select your compiler/environment. - Click
Generate
after CMake finishes configurating the project. - Click
Open Project
after CMake finishes generating the project. - Using the solution in the IDE, 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.
You can set the number of CPU threads using the +pN argument, where N is the number of threads. For example:
./GOMC_GPU_GEMC +p4 in.conf
will run a simulation with the Gibbs ensemble on the GPU using 4 CPU threads and loads configuration settings from the file "in.conf".