The KIM API is available for download from this site, namely https://openkim.org. The tarball -you download is "openkim-api-vX.X.X.tgz", which can be unpacked via +you download is "kim-api-vX.X.X.tgz", which can be unpacked via
-tar xvfz openkim*tgz +@@ -213,7 +198,7 @@ LAMMPS was built with that package. See the :line @@ -209,7 +195,7 @@ LAMMPS was built with that package. See the "Making LAMMPS"_Section_start.html#start_3 section for more info. This current version of pair_style kim is compatible with the -openkim-api package version 1.2.0 and higher. +kim-api package version 1.6.0 and higher. [Related commands:]tar xvfz kim*tgz-The openkim-api-vX.X.X/DOCS/ directory has further documentation. In +
The kim-api-vX.X.X/docs/ directory has further documentation. In order to compile and install the KIM API follow the instructions found -in the file openkim-api-vX.X.X/INSTALL. (Don't forget to download and +in the file kim-api-vX.X.X/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 set up LAMMPS to use your KIM API system. In the LAMMPS -package there is a directory src/KIM/ with an important file in it: -Makefile.lammps. When you do 'make yes-kim' LAMMPS will use the -settings in src/KIM/Makefile.lammps to find the KIM API header files -and the KIM API library itself for linking purposes. Thus, you should -edit src/KIM/Makefile.lammps to ensure it has the correct settings for -your system and your build of KIM. +need to make sure the utility kim-api-build-config is on your PATH +so that the LAMMPS build system can properly work with the KIM API.
The following is an example of how to download, compile, and run LAMMPS with the KIM API: @@ -109,38 +104,28 @@ cd lammps-kim # download lammps and the KIM API # -wget http://lammps.sandia.gov/tars/lammps-DDMMMYY.tar.gz # replace DDMMMYY as appropriate here and below -wget http://s3.openkim.org/openkim-api/openkim-api-vX.X.X.tgz # replace X.X.X as appropriate here and below -tar zxvf openkim-api-vX.X.X.tgz +wget http://lammps.sandia.gov/tars/lammps-DDMMMYY.tar.gz # replace DDMMMYY as appropriate here and below +wget http://s3.openkim.org/kim-api/kim-api-vX.X.X.tgz # replace X.X.X as appropriate here and below +tar zxvf kim-api-vX.X.X.tgz # # Get OpenKIM models, setup and compile # -cd openkim-api-vX.X.X +cd kim-api-vX.X.X cp Makefile.KIM_Config.example Makefile.KIM_Config vi Makefile.KIM_Config # edit file as appropriate following the instructions given in the INSTALL file -cd MODEL_DRIVERS -wget --content-disposition 'https://kim-items.openkim.org/archive?kimid=EAM_Dynamo__MD_120291908751_000&compression=gz' -tar zxvf EAM_Dynamo__MD_120291908751_000.tgz -cd ../MODELS -wget --content-disposition 'https://kim-items.openkim.org/archive?kimid=EAM_Dynamo_Angelo_Moody_NiAlH__MO_418978237058_000&compression=gz' -tar zxvf EAM_Dynamo_Angelo_Moody_NiAlH__MO_418978237058_000.tgz -cd ../ +make add-EAM_Dynamo_Angelo_Moody_NiAlH__MO_418978237058_001 make -cd ../ +make install +make install-set-default-to-vX # replace X with the KIM API major version number # # setup and compile lammps # tar zxvf lammps-DDMMMYY.tar.gz -cd lammps-DDMMMYY/src/KIM -vi Makefile.lammps # edit the three lines to look like below: - # kim_SYSINC = -I../../../openkim-api-vX.X.X/KIM_API - # kim_SYSLIB = -lkim - # kim_SYSPATH = -L../../../openkim-api-vX.X.X/KIM_API -cd ../ +cd lammps-DDMMMYY/src make yes-kim cd STUBS make @@ -170,7 +155,7 @@ region box block 0.0 ${xx} 0.0 ${yy} 0.0 ${zz} create_box 1 box create_atoms 1 box -pair_style kim KIMvirial EAM_Dynamo_Angelo_Moody_NiAlH__MO_418978237058_000 +pair_style kim KIMvirial EAM_Dynamo_Angelo_Moody_NiAlH__MO_418978237058_001 pair_coeff * * Al mass 1 26.98 @@ -184,7 +169,7 @@ fix 1 all nve run 100 #---------------------------------------------------------------------------------------- -./lammps-DDMMYY/src/lmp_serial < al-input +./lammps-DDMMYY/src/lmp_serial -in al-input