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output:lammps

# LAMMPS

potfit supports writing the following potentials in LAMMPS format:

• PAIR
• EAM
• Stillinger-Weber
• Tersoff

If write_lammps is set to 1 in the parameter file, a potential in the corresponding LAMMPS format will be written in the postprocessing stage of potfit.

The name of the LAMMPS potential file is

<output_prefix>.lammps.<Interaction>

e.g. MgZn.lammps.EAM for a Mg-Zn eam potential.

You also need to provide lammpspotsteps in the parameter file. The value gives the number of sampling points used per potential when writing the tabulated LAMMPS potential file.

Depending on the particular LAMMPS format, the usage of the potential might differ slightly. For details please consult the LAMMPS documentation.

Here are some examples for the different formats:

PAIR

PAIR potentials are written for the table pair_style:

pair_style table linear N
pair_coeff 1 1 Li.lammps.pair lj_Li 7.0

potfit will automatically assign potential names based on the available data for each potential function. These can be found on top of the potential table in the LAMMPS potential file.

EAM

EAM potentials are written for the eam/alloy pair_style (DYNAMO multi-element setfl format):

pair_style eam/alloy
pair_coeff * * MgZn.lammps.eam Mg Zn