Updated docs for new pair_kim

  if(DOWNLOAD_KIM)

    include(ExternalProject)

    ExternalProject_Add(kim_build

      URL https://github.com/openkim/kim-api/archive/v1.9.5.tar.gz

      URL_MD5 9f66efc128da33039e30659f36fc6d00

      URL https://github.com/openkim/kim-api/archive/v2.0.0-beta.0.tar.gz

      URL_MD5 2c099fe2603fda9a6904fc50d626f71b

      BUILD_IN_SOURCE 1

      CONFIGURE_COMMAND <SOURCE_DIR>/configure --prefix=<INSTALL_DIR>

      )

    ExternalProject_get_property(kim_build INSTALL_DIR)

    set(KIM_INCLUDE_DIRS ${INSTALL_DIR}/include/kim-api-v1)

    set(KIM_LIBRARIES ${INSTALL_DIR}/lib/libkim-api-v1.so)

    set(KIM_INCLUDE_DIRS ${INSTALL_DIR}/include/kim-api-v2)

    set(KIM_LIBRARIES ${INSTALL_DIR}/lib/libkim-api-v2.so)

    list(APPEND LAMMPS_DEPS kim_build)

  else()

    find_package(KIM)

#  KIM_FOUND        - True if kim found.

#

find_path(KIM_INCLUDE_DIR KIM_API.h PATH_SUFFIXES kim-api-v1)

find_path(KIM_INCLUDE_DIR KIM_SimulatorHeaders.hpp PATH_SUFFIXES kim-api-v2)

find_library(KIM_LIBRARY NAMES kim-api-v1)

find_library(KIM_LIBRARY NAMES kim-api-v2)

set(KIM_LIBRARIES ${KIM_LIBRARY})

set(KIM_INCLUDE_DIRS ${KIM_INCLUDE_DIR})

[Authors:] Ryan Elliott (U Minnesota) is the main developer for the KIM

API which the "pair_style kim"_pair_kim.html command uses.  He

developed the pair style in collaboration with Valeriu Smirichinski (U

Minnesota).

developed the pair style.

[Install or un-install:]

make lib-kim              # print help message

make lib-kim args="-b "   # (re-)install KIM API lib with only example models

make lib-kim args="-b -a Glue_Ercolessi_Adams_Al__MO_324507536345_001"  # ditto plus one model

make lib-kim args="-b -a Glue_Ercolessi_Adams_Al__MO_324507536345_002"  # ditto plus one model

make lib-kim args="-b -a everything"     # install KIM API lib with all models

make lib-kim args="-n -a EAM_Dynamo_Ackland_W__MO_141627196590_002"       # add one model or model driver

make lib-kim args="-p /usr/local/kim-api" # use an existing KIM API installation at the provided location

make lib-kim args="-p /usr/local/kim-api -a EAM_Dynamo_Ackland_W__MO_141627196590_002" # ditto but add one model or driver :pre

make lib-kim args="-n -a EAM_Dynamo_Ackland_W__MO_141627196590_003"       # add one model or model driver

make lib-kim args="-p /usr/local/lib/kim-api-v2" # use an existing KIM API installation at the provided location

make lib-kim args="-p /usr/local/lib/kim-api-v2 -a EAM_Dynamo_Ackland_W__MO_141627196590_003" # ditto but add one model or driver :pre

Note that in LAMMPS lingo, a KIM model driver is a pair style

(e.g. EAM or Tersoff).  A KIM model is a pair style for a particular

"lubricate"_pair_lubricate.html: mu: global:

"gauss"_pair_gauss.html: a: type pairs:

"morse"_pair_morse.html: d0,r0,alpha: type pairs:

"soft"_pair_soft.html: a: type pairs:

"kim"_pair_kim.html: PARAM_FREE_*&#58i,j,...: global :tb(c=3,s=:)

"soft"_pair_soft.html: a: type pairs: :tb(c=3,s=:)

NOTE: It is easy to add new pairwise potentials and their parameters

to this list.  All it typically takes is adding an extract() method to

Some parameters are global settings for the pair style, e.g. the

viscosity setting "mu" for "pair_style lubricate"_pair_lubricate.html.

For "pair_kim"_pair_kim.html, all free parameters supported by the

KIM Model are available (e.g., PARAM_FREE_sigmas provided by the

LennardJones612_Universal__MO_826355984548_001 Model).  If the free

parameter corresponds to an array, then the particular array element

to be adapted must be specified (e.g., "PARAM_FREE_sigmas:10", to

adapt the tenth entry of the sigmas array).

Other parameters apply to atom type pairs within the pair style,

e.g. the prefactor "a" for "pair_style soft"_pair_soft.html.

[Syntax:]

pair_style kim virialmode model printflag :pre

pair_style kim virialmode model :pre

virialmode = KIMvirial or LAMMPSvirial

model = name of KIM model (potential)

printflag = 1/0 do or do not print KIM descriptor file, optional :ul

[Examples:]

pair_style kim KIMvirial model_Ar_P_Morse

pair_coeff * * Ar Ar :pre

pair_style kim KIMvirial model_Ar_P_Morse 1

pair_style kim KIMvirial ex_model_Ar_P_LJ

pair_coeff * * Ar Ar :pre

[Description:]

model.  You should get an error or warning message from either LAMMPS

or KIM if there is an incompatibility.

The argument {printflag} is optional.  If it is set to a non-zero

value then a KIM descriptor file is printed when KIM is invoked.  This

can be useful for debugging.  The default is to not print this file.

Only a single pair_coeff command is used with the {kim} style which

specifies the mapping of LAMMPS atom types to KIM elements.  This is

done by specifying N additional arguments after the * * in the

The 1st 2 arguments must be * * so as to span all LAMMPS atom types.

The first three Si arguments map LAMMPS atom types 1,2,3 to Si as

defined within KIM.  The final C argument maps LAMMPS atom type 4 to C

as defined within KIM.  If a mapping value is specified as NULL, the

mapping is not performed.  This can only be used when a {kim}

potential is used as part of the {hybrid} pair style.  The NULL values

are placeholders for atom types that will be used with other

potentials.

as defined within KIM.

:line

In addition to the usual LAMMPS error messages, the KIM library itself

may generate errors, which should be printed to the screen.  In this

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

information.  The file kim.log should be generated in the same

directory where LAMMPS is running.

To download, build, and install the KIM library on your system, see

LAMMPS"_Section_start.html#start_3 section for more info.

This current version of pair_style kim is compatible with the

kim-api package version 1.6.0 and higher.

kim-api package version 2.0.0-beta.0 and higher.

[Related commands:]