pair_style kim command

Syntax

pair_style kim model

model = name of a KIM model (the KIM ID for models archived in OpenKIM)

Examples

pair_style kim SW_StillingerWeber_1985_Si__MO_405512056662_005
pair_coeff * * Si

Description

This pair style is a wrapper on the Open Knowledgebase of Interatomic Models (OpenKIM) repository of interatomic potentials to enable their use in LAMMPS scripts.

The preferred interface for using interatomic models archived in OpenKIM is the kim command interface. That interface supports both “KIM Portable Models” (PMs) that conform to the KIM API Portable Model Interface (PMI) and can be used by any simulation code that conforms to the KIM API/PMI, and “KIM Simulator Models” (SMs) that are natively implemented within a single simulation code (like LAMMPS) and can only be used with it. The pair_style kim command is limited to KIM PMs. It is used by the kim command interface as needed.

Note

Since pair_style kim is called by kim interactions as needed, it is not recommended to be directly used in input scripts.

The argument model is the name of the KIM PM. For potentials archived in OpenKIM this is the extended KIM ID (see kim command for details). LAMMPS can invoke any KIM PM, however there can be incompatibilities (for example due to unit matching issues). In the event of an incompatibility, the code will terminate with an error message. Check both the LAMMPS and KIM log files for details.

Only a single pair_coeff command is used with the kim style, which specifies the mapping of LAMMPS atom types to the species supported by the KIM PM. This is done by specifying N additional arguments after the * * in the pair_coeff command, where N is the number of LAMMPS atom types:

  • N element names = mapping of KIM elements to atom types

For example, consider a KIM PM that supports Si and C species. If the LAMMPS simulation has four atom types, where the first three are Si, and the fourth is C, the following pair_coeff command would be used:

pair_coeff * * Si Si Si C

The first two arguments must be * * so as to span all LAMMPS atom types. The first three Si arguments map LAMMPS atom types 1, 2, and 3 to Si as defined within KIM PM. The final C argument maps LAMMPS atom type 4 to C.

In addition to the usual LAMMPS error messages, the KIM library itself may generate errors, which should be printed to the screen. In this case it is also useful to check the kim.log file for additional error information. The file kim.log should be generated in the same directory where LAMMPS is running.

To download, build, and install the KIM library on your system, see the lib/kim/README file. Once you have done this and built LAMMPS with the KIM package installed you can run the example input scripts in examples/kim.

Mixing, shift, table, tail correction, restart, rRESPA info

This pair style does not support the pair_modify mix, shift, table, and tail options.

This pair style does not write its information to binary restart files, since KIM stores the potential parameters. Thus, you need to re-specify the pair_style and pair_coeff commands in an input script that reads a restart file.

This pair style can only be used via the pair keyword of the run_style respa command. It does not support the inner, middle, outer keywords.

Restrictions

This pair style is part of the KIM package. See details on restrictions in kim command.

This current version of pair_style kim is compatible with the kim-api package version 2.0.0 and higher.

Default

none