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43
doc/pair_kim.html
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@ -15,9 +15,9 @@
</P>
<PRE>pair_style kim virialmode model
</PRE>
<P>virialmode = KIMvirial or LAMMPSvirial
model = name of KIM model (potential)
</P>
<UL><LI>virialmode = KIMvirial or LAMMPSvirial
<LI>model = name of KIM model (potential)
</UL>
<P><B>Examples:</B>
</P>
<PRE>pair_style kim KIMvirial model_Ar_P_Morse
@ -26,27 +26,27 @@ pair_coeff * * Ar Ar
<P><B>Description:</B>
</P>
<P>This pair style is a wrapper on the <A HREF = "http://openkim.org">Knowledge Base for Interatomic
Models (KIM)</A>, repository of interatomic
potentials, so that they can be used by LAMMPS scripts.
Models (KIM)</A> repository of interatomic potentials,
so that they can be used by LAMMPS scripts.
</P>
<P>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.
</P>
<P>The argument <I>virialmode</I> determines how the global virial is calculated. If
<I>KIMvirial</I> is specified, the KIM model performs the global virial calculation.
If <I>LAMMPSvirial</I> is specified, LAMMPS computes the global virial using its
fdotr mechanism.
<P>The argument <I>virialmode</I> determines how the global virial is
calculated. If <I>KIMvirial</I> is specified, the KIM model performs the
global virial calculation. If <I>LAMMPSvirial</I> is specified, LAMMPS
computes the global virial using its fdotr mechanism.
</P>
<P>The argument <I>model</I> 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.
<P>The argument <I>model</I> 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.
</P>
<P>Only a single pair_coeff command is used with the <I>kim</I> 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:
</P>
<UL><LI>N element names = mapping of KIM elements to atom types
@ -61,9 +61,10 @@ and the 4th to be C, you would use the following pair_coeff command:
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 <I>kim</I> potential is
used as part of the <I>hybrid</I> pair style. The NULL values are
placeholders for atom types that will be used with other potentials.
mapping is not performed. This can only be used when a <I>kim</I>
potential is used as part of the <I>hybrid</I> pair style. The NULL values
are placeholders for atom types that will be used with other
potentials.
</P>
<HR>
@ -77,7 +78,7 @@ directory where LAMMPS is running.
<P>Here is information on how to build KIM for use with LAMMPS. There is
a directory src/KIM/ with an important file in it: Makefile.lammps.
When you do 'make yes-kim' LAMMPS will use the settings in
When you do 'make yes-kim' LAMMPS will use the settings in
src/KIM/Makefile.lammps to find KIM header files and the KIM library
itself for linking purposes. Thus, you should ensure Makefile.lammps
has the correct settings for your system and your build of KIM.
@ -215,12 +216,12 @@ an input script that reads a restart file.
LAMMPS was built with that package. See the <A HREF = "Section_start.html#start_3">Making
LAMMPS</A> section for more info.
</P>
<P>This version of pair_style kim is compatible with the openkim-api package
version 1.1.0 and higher.
<P>This current version of pair_style kim is compatible with the
openkim-api package version 1.1.0 and higher.
</P>
<P><B>Related commands:</B>
</P>
<P><A HREF = "pair_coeff.html">pair_coeff</A>, <A HREF = "pair_eam.html">pair_style eam</A>
<P><A HREF = "pair_coeff.html">pair_coeff</A>
</P>
<P><B>Default:</B> none
</P>

39
doc/pair_kim.txt
View File

@ -13,7 +13,7 @@ pair_style kim command :h3
pair_style kim virialmode model :pre
virialmode = KIMvirial or LAMMPSvirial
model = name of KIM model (potential)
model = name of KIM model (potential) :ul
[Examples:]
@ -23,27 +23,27 @@ pair_coeff * * Ar Ar :pre
[Description:]
This pair style is a wrapper on the "Knowledge Base for Interatomic
Models (KIM)"_http://openkim.org, repository of interatomic
potentials, so that they can be used by LAMMPS scripts.
Models (KIM)"_http://openkim.org 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:
N element names = mapping of KIM elements to atom types :ul
@ -58,9 +58,10 @@ 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.
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.
:line
@ -74,7 +75,7 @@ directory where LAMMPS is running.
Here is information on how to build KIM for use with LAMMPS. There is
a directory src/KIM/ with an important file in it: Makefile.lammps.
When you do 'make yes-kim' LAMMPS will use the settings in
When you do 'make yes-kim' LAMMPS will use the settings in
src/KIM/Makefile.lammps to find KIM header files and the KIM library
itself for linking purposes. Thus, you should ensure Makefile.lammps
has the correct settings for your system and your build of KIM.
@ -212,11 +213,11 @@ This pair style is part of the KIM package. It is only enabled if
LAMMPS was built with that package. See the "Making
LAMMPS"_Section_start.html#start_3 section for more info.
This version of pair_style kim is compatible with the openkim-api package
version 1.1.0 and higher.
This current version of pair_style kim is compatible with the
openkim-api package version 1.1.0 and higher.
[Related commands:]
"pair_coeff"_pair_coeff.html, "pair_style eam"_pair_eam.html
"pair_coeff"_pair_coeff.html
[Default:] none