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

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Axel Kohlmeyer
2017-07-20 17:58:49 -04:00
parent d2f76ae394
commit 3449d42267
1 changed files with 27 additions and 6 deletions
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doc/src/pair_kim.txt
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@ -27,13 +27,34 @@ pair_coeff * * Ar Ar :pre
[Description:] [Description:]
This pair style is a wrapper on the "Knowledge Base for Interatomic This pair style is a wrapper on the "Knowledge Base for Interatomic
Models (KIM)"_https://openkim.org repository of interatomic potentials, Models (OpenKIM)"_https://openkim.org repository of interatomic
so that they can be used by LAMMPS scripts. potentials, so that they can be used by LAMMPS scripts.
In KIM lingo, a potential is a "model" and a model contains both the Note that in LAMMPS lingo, a KIM model driver is a pair style
analytic formulas that define the potential as well as the parameters (e.g. EAM or Tersoff). A KIM model is a pair style for a particular
needed to run it for one or more materials, including coefficients and element or alloy and set of parameters, e.g. EAM for Cu with a
cutoffs. 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 The argument {virialmode} determines how the global virial is
calculated. If {KIMvirial} is specified, the KIM model performs the calculated. If {KIMvirial} is specified, the KIM model performs the