chemical_potential/config.json at main · hlclemson/chemical_potential · GitHub

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{
    "launch_options": {
        "mpi_args": [
        ],
        "env_vars": {
            "OMP_NUM_THREADS": 1
        },
        "np": 32,
        "exec": "../software/lammps/lammps-2Aug2023/build/lmp",
        "lmp_options": "",
        "log_file": "example/output/log.lammps"
    },
    "lattice": {
        "lattice": "fcc 3.0 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1",
        "region": "box block 0 5 0 5 0 5",
        "file": "example/output/lattice.txt"
    },
    "solution": {
        "ntypes": 5,
        "concentrations": [
            [0.15, 0.20, 0.25],
            [0.15, 0.20, 0.25],
            [0.15, 0.20, 0.25],
            [0.15, 0.20, 0.25],
            [0.15, 0.20, 0.25]
        ],
        "all_compositions_file": "example/output/solutions.txt",
        "single_composition_file": "example/output/solution.txt"
    },
    "interactions": {
        "pair_style": "meam",
        "pair_coeff": "* * example/input/library.meam Co Ni Cr Fe Mn example/input/CoNiCrFeMn.meam Co Ni Cr Fe Mn",
        "file": "example/output/interactions.txt"
    },
    "extra_vars": {
        "units": "metal",
        "dmax": 1.0e-3,
        "pressure": 0.0,
        "vmax": 0.001,
        "etol": 0.0,
        "ftol": 1.0e-8,
        "maxsteps": 100000
    },
    "outputs": {
        "relaxed_data": "example/output/cantor_relaxed.dat",
        "occupying_energies": "example/output/occupying.txt",
        "chemical_potentials": "example/output/chemical_potentials.txt",
        "fit": "example/output/fit.txt"
    }
}