forked from lijiext/lammps
77 lines
2.4 KiB
Plaintext
77 lines
2.4 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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You can type "make lib-kim" from the src directory to see help on
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how to download and build this library via make commands, or you can
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do the same thing by typing "python Install.py" from within this
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directory, or you can do it manually by following the instructions
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below.
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-----------------
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Instructions:
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1. Configure lammps for use with the kim-api library installed in this directory
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$ printf "KIM_INSTALL_DIR=${PWD}\n" > ./Makefile.KIM_DIR
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$ printf "include ${PWD}/lib/kim-api/Makefile.KIM_Config\n" > ./Makefile.KIM_Config
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2. Download and unpack the kim-api
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# replace X.Y.Z as appropriate here and below
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$ 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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# configure the kim-api
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$ cd kim-api-vX.Y.Z
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$ ./configure --prefix=${PWD}/../
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# setup the desired kim item
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$ make add-Pair_Johnson_Fe__MO_857282754307_002
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3. Build and install the kim-api and model
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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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$ cd ../
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4. Remove source and build files
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$ rm -rf kim-api-vX.Y.Z
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$ rm -rf kim-api-vX.Y.Z.tgz
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5. To add additional items do the following (replace the kim item name with your
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desired value)
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$ wget https://openkim.org/download/EAM_Johnson_NearestNeighbor_Cu__MO_887933271505_001.tgz
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$ tar zxvf EAM_Johnson_NearestNeighbor_Cu__MO_887933271505_001.tgz
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$ cd EAM_Johnson_NearestNeighbor_Cu__MO_887933271505_001
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$ make
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$ make install
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$ cd ..
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$ rm -rf EAM_Johnson_NearestNeighbor_Cu__MO_887933271505_001
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$ rm -rf EAM_Johnson_NearestNeighbor_Cu__MO_887933271505_001.tgz
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-----------------
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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 lammpos/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 and Makefile.KIM_DIR files in this directory
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are required to allow the LAMMPS build to find the necessary KIM files.
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You should not normally need to edit this file.
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