diff --git a/doc/pair_kim.html b/doc/pair_kim.html index 4d923a51ad..48aa5e535b 100644 --- a/doc/pair_kim.html +++ b/doc/pair_kim.html @@ -15,9 +15,9 @@

pair_style kim virialmode model 
 
-

virialmode = KIMvirial or LAMMPSvirial -model = name of KIM model (potential) -

+

Examples:

pair_style kim KIMvirial model_Ar_P_Morse
@@ -26,27 +26,27 @@ pair_coeff * * Ar Ar
 

Description:

This pair style is a wrapper on the Knowledge Base for Interatomic -Models (KIM), repository of interatomic -potentials, so that they can be used by LAMMPS scripts. +Models (KIM) repository of interatomic potentials, +so that they can be used by LAMMPS scripts.

In KIM lingo, a potential is a "model" and a model contains both the analytic formulas that define the potential as well as the parameters needed to run it for one or more materials, including coefficients and cutoffs.

-

The argument virialmode determines how the global virial is calculated. If -KIMvirial is specified, the KIM model performs the global virial calculation. -If LAMMPSvirial is specified, LAMMPS computes the global virial using its -fdotr mechanism. +

The argument virialmode determines how the global virial is +calculated. If KIMvirial is specified, the KIM model performs the +global virial calculation. If LAMMPSvirial is specified, LAMMPS +computes the global virial using its fdotr mechanism.

-

The argument model is the name of the KIM model for a specific potential as -KIM defines it. In principle, LAMMPS can invoke any KIM model. You should get -an error or warning message from either LAMMPS or KIM if there is an -incompatibility. +

The argument model is the name of the KIM model for a specific +potential as KIM defines it. In principle, LAMMPS can invoke any KIM +model. You should get an error or warning message from either LAMMPS +or KIM if there is an incompatibility.

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 +done by specifying N additional arguments after the * * in the pair_coeff command, where N is the number of LAMMPS atom types: