forked from lijiext/lammps
113 lines
3.9 KiB
Plaintext
113 lines
3.9 KiB
Plaintext
"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
|
|
|
|
:link(lws,http://lammps.sandia.gov)
|
|
:link(ld,Manual.html)
|
|
:link(lc,Commands_all.html)
|
|
|
|
:line
|
|
|
|
pair_style kim command :h3
|
|
|
|
[Syntax:]
|
|
|
|
pair_style kim model :pre
|
|
|
|
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 :pre
|
|
|
|
[Description:]
|
|
|
|
This pair style is a wrapper on the "Open Knowledgebase of Interatomic
|
|
Models (OpenKIM)"_https://openkim.org repository of interatomic
|
|
potentials to enable their use in LAMMPS scripts.
|
|
|
|
The preferred interface for using interatomic models archived in
|
|
OpenKIM is the "kim_commands interface"_kim_commands.html. 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" 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_commands interface"_kim_commands.html as needed.
|
|
|
|
NOTE: Since {pair_style kim} is called by {kim_interactions} as needed,
|
|
is not recommended to be directly used in input scripts.
|
|
|
|
:line
|
|
|
|
The argument {model} is the name of the KIM PM.
|
|
For potentials archived in OpenKIM
|
|
this is the extended KIM ID (see "kim_commands"_kim_commands.html
|
|
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 :ul
|
|
|
|
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 :pre
|
|
|
|
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.
|
|
|
|
:line
|
|
|
|
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}.
|
|
|
|
:line
|
|
|
|
[Mixing, shift, table, tail correction, restart, rRESPA info]:
|
|
|
|
This pair style does not support the "pair_modify"_pair_modify.html
|
|
mix, shift, table, and tail options.
|
|
|
|
This pair style does not write its information to "binary restart
|
|
files"_restart.html, 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"_run_style.html command. It does not support the
|
|
{inner}, {middle}, {outer} keywords.
|
|
|
|
:line
|
|
|
|
[Restrictions:]
|
|
|
|
This pair style is part of the KIM package. See details on
|
|
restrictions in "kim_commands"_kim_commands.html.
|
|
|
|
This current version of pair_style kim is compatible with the
|
|
kim-api package version 2.0.0 and higher.
|
|
|
|
[Related commands:]
|
|
|
|
"pair_coeff"_pair_coeff.html, "kim_commands"_kim_commands.html
|
|
|
|
[Default:] none
|