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multiscale
lammps
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551001f1
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551001f1
authored
7 years ago
by
Axel Kohlmeyer
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revert change, that is part of the kim-install branch and changeset
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doc/src/pair_kim.txt
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@@ -27,34 +27,13 @@ pair_coeff * * Ar Ar :pre
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@@ -27,34 +27,13 @@ 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 (
Open
KIM)"_https://openkim.org repository of interatomic
Models (KIM)"_https://openkim.org repository of interatomic
potentials,
potentials,
so that they can be used by LAMMPS scripts.
so that they can be used by LAMMPS scripts.
Note that in LAMMPS lingo, a KIM model driver is a pair style
In KIM lingo, a potential is a "model" and a model contains both the
(e.g. EAM or Tersoff). A KIM model is a pair style for a particular
analytic formulas that define the potential as well as the parameters
element or alloy and set of parameters, e.g. EAM for Cu with a
needed to run it for one or more materials, including coefficients and
specific EAM potential file.
cutoffs.
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
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