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. You can use the install.py script to automate these steps.

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Instructions:

1. Configure lammps for use with the kim-api library installed in this directory

$ printf "KIM_INSTALL_DIR=${PWD}\n" > ./Makefile.KIM_DIR $ printf "include ${PWD}/lib/kim-api/Makefile.KIM_Config\n" > ./Makefile.KIM_Config

2. Download and unpack the kim-api

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

configure the kim-api

$ cd kim-api-vX.Y.Z $ ./configure --prefix=${PWD}/../

setup the desired kim item

$ make add-Pair_Johnson_Fe__MO_857282754307_002

3. Build and install the kim-api and model

$ make $ make install

replace X with the KIM API major version number

$ make install-set-default-to-vX $ cd ../

4. Remove source and build files

$ rm -rf kim-api-vX.Y.Z $ rm -rf kim-api-vX.Y.Z.tgz

5. To add additional items do the following (replace the kim item name with your desired value)

$ wget https://openkim.org/download/EAM_Johnson_NearestNeighbor_Cu__MO_887933271505_001.tgz $ tar zxvf EAM_Johnson_NearestNeighbor_CuMO_887933271505_001.tgz $ cd EAM_Johnson_NearestNeighbor_CuMO_887933271505_001 $ make $ make install $ cd .. $ rm -rf EAM_Johnson_NearestNeighbor_CuMO_887933271505_001 $ rm -rf EAM_Johnson_NearestNeighbor_CuMO_887933271505_001.tgz

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When these steps are complete you can build LAMMPS with the KIM package installed:

$ cd ../../src $ make yes-kim $ make g++ (or whatever target you wish)

Note that the Makefile.lammps and Makefile.KIM_DIR files in this directory are required to allow the LAMMPS build to find the necessary KIM files. You should not normally need to edit this file.