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multiscale
lammps
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c29e8fba
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c29e8fba
authored
7 years ago
by
Ryan S. Elliott
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Updated lib/kim/README file to go along with new install.py
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@@ -11,66 +11,64 @@ kim command.
...
@@ -11,66 +11,64 @@ kim command.
To download, build, and install the KIM API on your system, follow
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.
these steps. You can use the install.py script to automate these steps.
**Note** The process described below will compile the kim-api using absolute
-----------------
paths names. This means that if you move your lammps directory to a new
location after compilation the kim-api library will not be able to find some of
its components. It is best to recompile after moving the lammps directory.
The KIM API is available for download from "this site"_https://openkim.org,
Instructions:
namely https://openkim.org. The tarball you download is "kim-api-vX.Y.Z.tgz",
which can be unpacked in this directory or whereever you wish:
tar xvfz kim*tgz
Note that if you unpack and build KIM in this directory, when you
1. Configure lammps for use with the kim-api library installed in this directory
download a new LAMMPS tarball, the files you have added here will be
lost. So you likely want to build it somewhere else.
The kim-api-vX.Y.Z/docs/ directory has further documentation for the
$ printf "KIM_INSTALL_DIR=${PWD}\n" > ./Makefile.KIM_DIR
KIM API. In order to compile and install the KIM API follow the
$ printf "include ${PWD}/lib/kim-api/Makefile.KIM_Config\n" > ./Makefile.KIM_Config
instructions found in the file kim-api-vX.Y.Z/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
2. Download and unpack the kim-api
need to make sure the utility kim-api-build-config is in your PATH so
that the LAMMPS build system can properly work with the KIM API.
The following are example commands that perform these steps:
# replace X.Y.Z as appropriate here and below
# replace X.Y.Z as appropriate here and below
$ wget http://s3.openkim.org/kim-api/kim-api-vX.Y.Z.tgz
$ wget http://s3.openkim.org/kim-api/kim-api-vX.Y.Z.tgz
$ tar zxvf kim-api-vX.Y.Z.tgz
$ tar zxvf kim-api-vX.Y.Z.tgz
#
get OpenKIM models, setup and compile
#
configure the kim-api
$ cd kim-api-vX.Y.Z
$ cd kim-api-vX.Y.Z
$ ./configure --prefix=??????
$ ./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 add-EAM_Dynamo_Angelo_Moody_NiAlH__MO_418978237058_001
$ make
$ make
$ make install
$ make install
# replace X with the KIM API major version number
# replace X with the KIM API major version number
$ make install-set-default-to-vX
$ 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_Cu__MO_887933271505_001.tgz
$ cd EAM_Johnson_NearestNeighbor_Cu__MO_887933271505_001
$ make
$ make install
$ cd ..
$ rm -rf EAM_Johnson_NearestNeighbor_Cu__MO_887933271505_001
$ rm -rf EAM_Johnson_NearestNeighbor_Cu__MO_887933271505_001.tgz
# In order to permanently add the kim-api-build-config utility to your
-----------------
# PATH variable, perform the following:
#
# For the bash shell:
$ printf "export PATH=${PATH}:${HOME}/local/bin\n" >> ${HOME}/.bashrc
$ source ${HOME}/.bashrc
#
# For the csh shell:
% printf "setenv PATH ${PATH}:${HOME}/local/bin\b" >> ${HOME}/.cshrc
% source ${HOME}/.cshrc
When these steps are complete you can build LAMMPS with the KIM
When these steps are complete you can build LAMMPS with the KIM
package installed:
package installed:
$ cd
lammps
/src
$ cd
../..
/src
$ make yes-kim
$ make yes-kim
$ make g++ (or whatever target you wish)
$ make g++ (or whatever target you wish)
Note that the Makefile.lammps
file
in this directory
is required
Note that the Makefile.lammps
and Makefile.KIM_DIR files
in this directory
to allow the LAMMPS build to find the necessary KIM files.
You
are required
to allow the LAMMPS build to find the necessary KIM files.
should not normally need to edit this file.
You
should not normally need to edit this file.
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