Skip to content
Snippets Groups Projects
Commit 3449d422 authored by Axel Kohlmeyer's avatar Axel Kohlmeyer
Browse files

include pair style kim doc changes that were accidentally included in PR #590

parent d2f76ae3
No related branches found
No related tags found
No related merge requests found
......@@ -27,13 +27,34 @@ pair_coeff * * Ar Ar :pre
[Description:]
This pair style is a wrapper on the "Knowledge Base for Interatomic
Models (KIM)"_https://openkim.org repository of interatomic potentials,
so that they can be used by LAMMPS scripts.
Models (OpenKIM)"_https://openkim.org repository of interatomic
potentials, so that they can be used by LAMMPS scripts.
In KIM lingo, a potential is a "model" and a model contains both the
analytic formulas that define the potential as well as the parameters
needed to run it for one or more materials, including coefficients and
cutoffs.
Note that in LAMMPS lingo, a KIM model driver is a pair style
(e.g. EAM or Tersoff). A KIM model is a pair style for a particular
element or alloy and set of parameters, e.g. EAM for Cu with a
specific EAM potential file.
See the current list of "KIM model
drivers"_https://openkim.org/kim-items/model-drivers/alphabetical.
See the current list of all "KIM
models"_https://openkim.org/kim-items/models/by-model-drivers
See the list of "example KIM models"_https://openkim.org/kim-api which
are included in the KIM library by default, in the "What is in the KIM
API source package?" section.
To use this pair style, you must first download and install the KIM
API library from the "OpenKIM website"_https://openkim.org. The "KIM
section of Section packages"_Section_packages.html#kim-package has
instructions on how to do this with a simple make command, when
building LAMMPS.
See the examples/kim dir for an input script that uses a KIM model
(potential) for Lennard-Jones.
:line
The argument {virialmode} determines how the global virial is
calculated. If {KIMvirial} is specified, the KIM model performs the
......
0% Loading or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment