Installation

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:

wget https://vcsgc-lammps.materialsmodeling.org/vcsgc-lammps.tgz
tar xfz vcsgc-lammps.tgz

This will extract the source code of the module to the USER-VCSGC/ subdirectory. Now activate the module by running:

make yes-user-vcsgc

Finally, recompile LAMMPS as usual with the command make <machine-name>. After the compilation has completed, you can test the installation by running the included example LAMMPS script:

cd USER-VCSGC/examples/
../../lmp -in example_input_sgcmc.in

Here, 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.