forked from lijiext/lammps
71 lines
2.2 KiB
Plaintext
71 lines
2.2 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).
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Ryan Elliott is the main developer for the KIM API and he also
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maintains the code that implements the pair_style 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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As of KIM API version 2, the KIM package also provides a LAMMPS command
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to perform queries through the OpenKIM web API. This feature requires
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that the CURL library (libcurl) development package and its configuration
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query tool, curl-config, are installed. The provided Makefile.lammps
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is set up to automatically detect this.
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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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# replace X.Y.Z as appropriate here and below
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$ printf "${PWD}/installed-kim-api-X-X.Y.Z" > ./kim-prefix.txt
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2. Download and unpack the kim-api
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$ wget http://s3.openkim.org/kim-api/kim-api-X.Y.Z.txz
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$ tar zxvf kim-api-X.Y.Z.txz
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# configure the kim-api
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$ cd kim-api-X.Y.Z
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$ mkdir build && cd build
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$ cmake .. -DCMAKE_INSTALL_PREFIX=${PWD}/../../installed-kim-api-X.Y.Z
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3. Build and install the kim-api and model
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$ make
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$ make install
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4. Remove source and build files
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$ cd ../../
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$ rm -rf kim-api-X.Y.Z
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$ rm -rf kim-api-X.Y.Z.txz
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5. To add items do the following (replace the kim item name with your
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desired value)
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$ source ${PWD}/kim-api-X.Y.Z/bin/kim-api-activate
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$ kim-api-collections-management install system Pair_Johnson_Fe__MO_857282754307_002
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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 file in this directory is required to
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allow the LAMMPS build to find the necessary KIM files. You should
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not normally need to edit these files.
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