mirror of https://github.com/lammps/lammps.git
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12906 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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sjplimp
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@ -74,105 +74,11 @@ case it is also useful to check the kim.log file for additional error
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information. This file kim.log should be generated in the same
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directory where LAMMPS is running.
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</P>
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<HR>
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<P>Here is information on how to build KIM for use with LAMMPS.
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<P>To download, build, and install the KIM library on your system, see
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the lib/kim/README file. Once you have done this and built LAMMPS
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with the KIM package installed you can run the example input scripts
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in examples/kim.
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</P>
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<P>The KIM API is available for download from <A HREF = "https://openkim.org">this
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site</A>, namely https://openkim.org. The tarball
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you download is "kim-api-vX.X.X.tgz", which can be unpacked via
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</P>
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<PRE>tar xvfz kim*tgz
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</PRE>
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<P>The kim-api-vX.X.X/docs/ directory has further documentation. In
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order to compile and install the KIM API follow the instructions found
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in the file kim-api-vX.X.X/INSTALL. (Don't forget to download and
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compile any Model Drivers and Models that you want to use.)
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</P>
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<P>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 on your PATH
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so that the LAMMPS build system can properly work with the KIM API.
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</P>
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<P>The following is an example of how to download, compile, and run
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LAMMPS with the KIM API:
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</P>
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<pre>
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mkdir lammps-kim
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cd lammps-kim
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#
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# download lammps and the KIM API
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#
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wget http://lammps.sandia.gov/tars/lammps-DDMMMYY.tar.gz # replace DDMMMYY as appropriate here and below
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wget http://s3.openkim.org/kim-api/kim-api-vX.X.X.tgz # replace X.X.X as appropriate here and below
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tar zxvf kim-api-vX.X.X.tgz
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#
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# Get OpenKIM models, setup and compile
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#
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cd kim-api-vX.X.X
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cp Makefile.KIM_Config.example Makefile.KIM_Config
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vi Makefile.KIM_Config # edit file as appropriate following the instructions given in the INSTALL file
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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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make install-set-default-to-vX # replace X with the KIM API major version number
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#
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# setup and compile lammps
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#
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tar zxvf lammps-DDMMMYY.tar.gz
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cd lammps-DDMMMYY/src
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make yes-kim
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cd STUBS
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make
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cd ../
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make serial
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#
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# run simple example with KIM model
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#
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cd ../../
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vi al-input # create file with the following content
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#----------------------------------------------------------------------------------------
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variable x index 1
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variable y index 1
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variable z index 1
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variable xx equal 20*$x
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variable yy equal 20*$y
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variable zz equal 20*$z
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units metal
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atom_style atomic
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lattice fcc 4.0500
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region box block 0.0 ${xx} 0.0 ${yy} 0.0 ${zz}
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create_box 1 box
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create_atoms 1 box
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pair_style kim KIMvirial EAM_Dynamo_Angelo_Moody_NiAlH__MO_418978237058_001
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pair_coeff * * Al
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mass 1 26.98
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velocity all create 200.0 232345 loop geom
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neighbor 0.3 bin
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neigh_modify delay 0 every 1 check yes
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fix 1 all nve
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run 100
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#----------------------------------------------------------------------------------------
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./lammps-DDMMYY/src/lmp_serial -in al-input
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</pre>
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<HR>
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<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
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102
doc/pair_kim.txt
102
doc/pair_kim.txt
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@ -71,104 +71,10 @@ case it is also useful to check the kim.log file for additional error
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information. This file kim.log should be generated in the same
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directory where LAMMPS is running.
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:line
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Here is information on how to build KIM for use with LAMMPS.
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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.X.X.tgz", which can be unpacked via
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tar xvfz kim*tgz :pre
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The kim-api-vX.X.X/docs/ directory has further documentation. In
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order to compile and install the KIM API follow the instructions found
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in the file kim-api-vX.X.X/INSTALL. (Don't forget to download and
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compile any Model Drivers and Models that you want to 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 on your PATH
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so that the LAMMPS build system can properly work with the KIM API.
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The following is an example of how to download, compile, and run
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LAMMPS with the KIM API:
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<pre>
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mkdir lammps-kim
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cd lammps-kim :
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#
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# download lammps and the KIM API
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# :
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wget http://lammps.sandia.gov/tars/lammps-DDMMMYY.tar.gz # replace DDMMMYY as appropriate here and below
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wget http://s3.openkim.org/kim-api/kim-api-vX.X.X.tgz # replace X.X.X as appropriate here and below
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tar zxvf kim-api-vX.X.X.tgz :
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#
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# Get OpenKIM models, setup and compile
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# :
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cd kim-api-vX.X.X
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cp Makefile.KIM_Config.example Makefile.KIM_Config
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vi Makefile.KIM_Config # edit file as appropriate following the instructions given in the INSTALL file
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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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make install-set-default-to-vX # replace X with the KIM API major version number :
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#
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# setup and compile lammps
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# :
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tar zxvf lammps-DDMMMYY.tar.gz
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cd lammps-DDMMMYY/src
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make yes-kim
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cd STUBS
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make
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cd ../
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make serial :
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#
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# run simple example with KIM model
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# :
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cd ../../
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vi al-input # create file with the following content
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#----------------------------------------------------------------------------------------
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variable x index 1
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variable y index 1
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variable z index 1 :
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variable xx equal 20*$x
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variable yy equal 20*$y
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variable zz equal 20*$z :
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units metal
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atom_style atomic :
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lattice fcc 4.0500
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region box block 0.0 $\{xx\} 0.0 $\{yy\} 0.0 $\{zz\}
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create_box 1 box
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create_atoms 1 box :
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pair_style kim KIMvirial EAM_Dynamo_Angelo_Moody_NiAlH__MO_418978237058_001
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pair_coeff * * Al :
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mass 1 26.98
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velocity all create 200.0 232345 loop geom :
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neighbor 0.3 bin
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neigh_modify delay 0 every 1 check yes :
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fix 1 all nve :
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run 100
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#---------------------------------------------------------------------------------------- :
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./lammps-DDMMYY/src/lmp_serial -in al-input :
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</pre>
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To download, build, and install the KIM library on your system, see
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the lib/kim/README file. Once you have done this and built LAMMPS
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with the KIM package installed you can run the example input scripts
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in examples/kim.
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|
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:line
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|
|
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