124 lines
4.0 KiB
ReStructuredText
124 lines
4.0 KiB
ReStructuredText
.. index:: pair_style kim
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pair_style kim command
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======================
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Syntax
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""""""
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.. code-block:: LAMMPS
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pair_style kim model
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model = name of a KIM model (the KIM ID for models archived in OpenKIM)
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Examples
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""""""""
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.. code-block:: LAMMPS
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pair_style kim SW_StillingerWeber_1985_Si__MO_405512056662_005
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pair_coeff * * Si
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Description
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"""""""""""
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This pair style is a wrapper on the
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`Open Knowledgebase of Interatomic Models (OpenKIM) <https://openkim.org>`_
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repository of interatomic potentials to enable their use in LAMMPS scripts.
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The preferred interface for using interatomic models archived in
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OpenKIM is the :doc:`kim command <kim_commands>` interface. That
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interface supports both "KIM Portable Models" (PMs) that conform to the
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KIM API Portable Model Interface (PMI) and can be used by any
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simulation code that conforms to the KIM API/PMI, and
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"KIM Simulator Models" (SMs) that are natively implemented within a single
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simulation code (like LAMMPS) and can only be used with it.
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The *pair_style kim* command is limited to KIM PMs. It is
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used by the :doc:`kim command <kim_commands>` interface as needed.
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.. note::
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Since *pair_style kim* is called by *kim interactions* as needed,
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it is not recommended to be directly used in input scripts.
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----------
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The argument *model* is the name of the KIM PM.
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For potentials archived in OpenKIM
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this is the extended KIM ID (see :doc:`kim command <kim_commands>`
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for details). LAMMPS can invoke any KIM PM, however there can
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be incompatibilities (for example due to unit matching issues).
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In the event of an incompatibility, the code will terminate with
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an error message. Check both the LAMMPS and KIM log files for details.
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Only a single *pair_coeff* command is used with the *kim* style, which
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specifies the mapping of LAMMPS atom types to the species supported by
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the KIM PM. This is done by specifying *N* additional arguments
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after the \* \* in the *pair_coeff* command, where *N* is the number of
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LAMMPS atom types:
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* N element names = mapping of KIM elements to atom types
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For example, consider a KIM PM that supports Si and C species.
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If the LAMMPS simulation has four atom types, where the first three are Si,
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and the fourth is C, the following *pair_coeff* command would be used:
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.. code-block:: LAMMPS
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pair_coeff * * Si Si Si C
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The first two arguments must be \* \* so as to span all LAMMPS atom types.
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The first three Si arguments map LAMMPS atom types 1, 2, and 3 to Si as
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defined within KIM PM. The final C argument maps LAMMPS atom type 4 to C.
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----------
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In addition to the usual LAMMPS error messages, the KIM library itself
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may generate errors, which should be printed to the screen. In this
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case it is also useful to check the *kim.log* file for additional error
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information. The file *kim.log* should be generated in the same
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directory where LAMMPS is running.
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To download, build, and install the KIM library on your system, see
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the *lib/kim/README* file. Once you have done this and built LAMMPS
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with the KIM package installed you can run the example input scripts
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in *examples/kim*\ .
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----------
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Mixing, shift, table, tail correction, restart, rRESPA info
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"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
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This pair style does not support the :doc:`pair_modify <pair_modify>`
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mix, shift, table, and tail options.
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This pair style does not write its information to :doc:`binary restart files <restart>`, since KIM stores the potential parameters.
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Thus, you need to re-specify the pair_style and pair_coeff commands in
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an input script that reads a restart file.
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This pair style can only be used via the *pair* keyword of the
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:doc:`run_style respa <run_style>` command. It does not support the
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*inner*, *middle*, *outer* keywords.
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----------
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Restrictions
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""""""""""""
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This pair style is part of the KIM package. See details on
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restrictions in :doc:`kim command <kim_commands>`.
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This current version of pair_style kim is compatible with the
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kim-api package version 2.0.0 and higher.
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Related commands
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""""""""""""""""
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:doc:`pair_coeff <pair_coeff>`, :doc:`kim command <kim_commands>`
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Default
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"""""""
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none
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