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lammps/lib/kim/README
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This directory contains build settings for the KIM API library which
is required to use the KIM package and its pair_style kim command in a
LAMMPS input script.
Information about the KIM project can be found at https://openkim.org.
The KIM project is lead by Ellad Tadmor and Ryan Elliott (U Minn) and
James Sethna (Cornell U). Ryan Elliott is the main developer for the
KIM API and he also maintains the code that implements the pair_style
kim command.
To download, build, and install the KIM API on your system, follow
these steps. We are working on scripts that will automate this
process.
The KIM API is available for download from "this
site"_https://openkim.org, namely https://openkim.org. The tarball
you download is "kim-api-vX.Y.Z.tgz", which can be unpacked in this
directory or whereever you wish:
tar xvfz kim*tgz
Note that if you unpack and build KIM in this directory, when you
download a new LAMMPS tarball, the files you have added here will be
lost. So you likely want to build it somewhere else.
The kim-api-vX.Y.Z/docs/ directory has further documentation for the
KIM API. In order to compile and install the KIM API follow the
instructions found in the file kim-api-vX.Y.Z/INSTALL. (Don't forget
to download and compile any Model Drivers and Models that you want to
use.)
Once you have successfully compiled and installed the KIM API, you
need to make sure the utility kim-api-build-config is in your PATH so
that the LAMMPS build system can properly work with the KIM API.
The following are example commands that perform these steps:
# replace X.Y.Z as appropriate here and below
$ wget http://s3.openkim.org/kim-api/kim-api-vX.Y.Z.tgz
$ tar zxvf kim-api-vX.Y.Z.tgz
# get OpenKIM models, setup and compile
$ cd kim-api-vX.Y.Z
$ cp Makefile.KIM_Config.example Makefile.KIM_Config
# edit this file as appropriate following the instructions given in
# INSTALL. Here, we'll assume you set the 'prefix' variable as
# follows in order to install the KIM API to your home directory:
# prefix = $(HOME)/local
$ vi Makefile.KIM_Config
$ make add-EAM_Dynamo_Angelo_Moody_NiAlH__MO_418978237058_001
$ make
$ make install
# replace X with the KIM API major version number
$ make install-set-default-to-vX
# In order to permanently add the kim-api-build-config utility to your
# PATH variable, perform the following:
#
# For the bash shell:
$ printf "export PATH=${PATH}:${HOME}/local/bin\n" >> ${HOME}/.bashrc
$ source ${HOME}/.bashrc
#
# For the csh shell:
% printf "setenv PATH ${PATH}:${HOME}/local/bin\b" >> ${HOME}/.cshrc
% source ${HOME}/.cshrc
When these steps are complete you can build LAMMPS with the KIM
package installed:
$ cd lammps/src
$ make yes-kim
$ make g++ (or whatever target you wish)
Note that the Makefile.lammps file in this directory is required
to allow the LAMMPS build to find the necessary KIM files. You
should not normally need to edit this file.
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