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