From 5bee7e179437728752a3dee8fc2b87b4b1563de6 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Fri, 9 Jan 2015 00:15:37 +0000 Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12906 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- doc/pair_kim.html | 102 ++-------------------------------------------- doc/pair_kim.txt | 102 ++-------------------------------------------- 2 files changed, 8 insertions(+), 196 deletions(-) diff --git a/doc/pair_kim.html b/doc/pair_kim.html index 41a1bcef4f..56aabf5b4f 100644 --- a/doc/pair_kim.html +++ b/doc/pair_kim.html @@ -74,105 +74,11 @@ case it is also useful to check the kim.log file for additional error information. This file kim.log should be generated in the same directory where LAMMPS is running.

-
- -

Here is information on how to build KIM for use with LAMMPS. +

To download, build, and install the KIM library on your system, see +the lib/kim/README file. Once you have done this and built LAMMPS +with the KIM package installed you can run the example input scripts +in examples/kim.

-

The KIM API is available for download from this -site, namely https://openkim.org. The tarball -you download is "kim-api-vX.X.X.tgz", which can be unpacked via -

-
tar xvfz kim*tgz 
-
-

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 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 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: -

-
-mkdir lammps-kim
-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/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 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
-make add-EAM_Dynamo_Angelo_Moody_NiAlH__MO_418978237058_001
-make
-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
-make yes-kim
-cd STUBS
-make
-cd ../
-make serial 
-
-#
-# run simple example with KIM model
-# 
-
-cd ../../
-vi al-input  # create file with the following content
-#----------------------------------------------------------------------------------------
-variable        x index 1
-variable        y index 1
-variable        z index 1 
-
-variable        xx equal 20*$x
-variable        yy equal 20*$y
-variable        zz equal 20*$z 
-
-units           metal
-atom_style      atomic 
-
-lattice         fcc 4.0500
-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_001
-pair_coeff      * * Al 
-
-mass            1 26.98
-velocity        all create 200.0 232345 loop geom 
-
-neighbor        0.3 bin
-neigh_modify    delay 0 every 1 check yes 
-
-fix             1 all nve 
-
-run             100
-#---------------------------------------------------------------------------------------- 
-
-./lammps-DDMMYY/src/lmp_serial -in al-input 
-
-
-

Mixing, shift, table, tail correction, restart, rRESPA info: diff --git a/doc/pair_kim.txt b/doc/pair_kim.txt index 3ecfce9683..d0eef0b8b2 100644 --- a/doc/pair_kim.txt +++ b/doc/pair_kim.txt @@ -71,104 +71,10 @@ case it is also useful to check the kim.log file for additional error information. This file kim.log should be generated in the same directory where LAMMPS is running. -:line - -Here is information on how to build KIM for use with LAMMPS. - -The KIM API is available for download from "this -site"_https://openkim.org, namely https://openkim.org. The tarball -you download is "kim-api-vX.X.X.tgz", which can be unpacked via - -tar xvfz kim*tgz :pre - -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 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 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: - -

-mkdir lammps-kim
-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/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 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
-make add-EAM_Dynamo_Angelo_Moody_NiAlH__MO_418978237058_001
-make
-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
-make yes-kim
-cd STUBS
-make
-cd ../
-make serial :
-
-#
-# run simple example with KIM model
-# :
-
-cd ../../
-vi al-input  # create file with the following content
-#----------------------------------------------------------------------------------------
-variable        x index 1
-variable        y index 1
-variable        z index 1 :
-
-variable        xx equal 20*$x
-variable        yy equal 20*$y
-variable        zz equal 20*$z :
-
-units           metal
-atom_style      atomic :
-
-lattice         fcc 4.0500
-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_001
-pair_coeff      * * Al :
-
-mass            1 26.98
-velocity        all create 200.0 232345 loop geom :
-
-neighbor        0.3 bin
-neigh_modify    delay 0 every 1 check yes :
-
-fix             1 all nve :
-
-run             100
-#---------------------------------------------------------------------------------------- :
-
-./lammps-DDMMYY/src/lmp_serial -in al-input :
-
+To download, build, and install the KIM library on your system, see +the lib/kim/README file. Once you have done this and built LAMMPS +with the KIM package installed you can run the example input scripts +in examples/kim. :line