Note that vcsgc-lammps first requires you to compile lammps from source. Please consult the lammps homepage for instructions.


You can retrieve the most recent version of vcsgc-lammps by executing the following commands in the lammps src/ directory:

tar xfz vcsgc-lammps.tgz

This will extract the source code of the module to the USER-VCSGC/ subdirectory.

The next steps depend on whether you use the make or cmake routes for compiling lammps.


Activate the module by running:

make yes-user-vcsgc

vcsgc-lammps is intended to be used with many-body potentials such as the embedded atom method (EAM). It is therefore necessary to activate the MANYBODY extension by running:

make yes-manybody

Finally, compile lammps as usual with the command make <machine-name>.


The general approach when using cmake is described here with additional information provided in a more extended tutorial. The vcsgc-lammps is activated via the PKG_USER-VCSGC option. To make this option available the cmake/CMakeLists.txt file needs to be patched. This is achieved by running (assuming that the command is run in the lammps root directory):

patch cmake/CMakeLists.txt src/USER-VCSGC/CMakeLists.txt.patch

Then if you follow the standard instructions, you would run, starting in the lammps root directory,:

mkdir build; cd build    # create and use a build directory
cmake ../cmake           # configuration reading CMake scripts from ../cmake

Before initiating the actual compilation you could now activate vcsgc-lammps via:

cmake -D PKG_USER-VCSGC=on .

Finally, compile lammps as usual with the commands make or cmake --build ..

Testing your compilation

After the compilation has completed, you can test the installation by running the included example lammps script:

cd src/USER-VCSGC/examples/
my_lmp -in

Here, my_lmp should be replaced with the path to your lammps executable.

Note to users of the ‘eam/cd’ pair style: If you plan to use the MC routine with the concentration-dependent EAM model (pair_style eam/cd), you also have to install this pair style by running make yes-user-misc. Then the preprocessor definition CDEAM_MC_SUPPORT at the top of the source file fix_semigrandcanonical_mc.h has to be set to 1.