git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10154 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2013-06-28 17:19:51 +00:00
parent 6812ed702d
commit 6ce870afe3
26 changed files with 118 additions and 41 deletions

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@ -68,6 +68,9 @@ where N is the number of LAMMPS atom types:
<UL><LI>filename
<LI>N element names = mapping of extended <I>setfl</I> elements to atom types
</UL>
<P>See the <A HREF = "pair_coeff.html">pair_coeff</A> doc page for alternate ways to
specify the path for the potential file.
</P>
<P>As an example, the potentials/AlCu.adp file, included in the
potentials directory of the LAMMPS distrbution, is an extended <I>setfl</I>
file which has tabulated ADP values for w elements and their alloy

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@ -64,6 +64,9 @@ where N is the number of LAMMPS atom types:
filename
N element names = mapping of extended {setfl} elements to atom types :ul
See the "pair_coeff"_pair_coeff.html doc page for alternate ways to
specify the path for the potential file.
As an example, the potentials/AlCu.adp file, included in the
potentials directory of the LAMMPS distrbution, is an extended {setfl}
file which has tabulated ADP values for w elements and their alloy

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@ -104,6 +104,9 @@ pair_coeff command, where N is the number of LAMMPS atom types:
<UL><LI>filename
<LI>N element names = mapping of AIREBO elements to atom types
</UL>
<P>See the <A HREF = "pair_coeff.html">pair_coeff</A> doc page for alternate ways
to specify the path for the potential file.
</P>
<P>As an example, if your LAMMPS simulation has 4 atom types and you want
the 1st 3 to be C, and the 4th to be H, you would use the following
pair_coeff command:

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@ -98,6 +98,9 @@ pair_coeff command, where N is the number of LAMMPS atom types:
filename
N element names = mapping of AIREBO elements to atom types :ul
See the "pair_coeff"_pair_coeff.html doc page for alternate ways
to specify the path for the potential file.
As an example, if your LAMMPS simulation has 4 atom types and you want
the 1st 3 to be C, and the 4th to be H, you would use the following
pair_coeff command:

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@ -136,6 +136,9 @@ where N is the number of LAMMPS atom types:
<UL><LI>filename
<LI>N element names = mapping of BOP elements to atom types
</UL>
<P>See the <A HREF = "pair_coeff.html">pair_coeff</A> doc page for alternate ways
to specify the path for the potential file.
</P>
<P>As an example, imagine the CdTe.bop file has BOP values for Cd
and Te. If your LAMMPS simulation has 4 atoms types and you want the
1st 3 to be Cd, and the 4th to be Te, you would use the following

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@ -130,6 +130,9 @@ where N is the number of LAMMPS atom types:
filename
N element names = mapping of BOP elements to atom types :ul
See the "pair_coeff"_pair_coeff.html doc page for alternate ways
to specify the path for the potential file.
As an example, imagine the CdTe.bop file has BOP values for Cd
and Te. If your LAMMPS simulation has 4 atoms types and you want the
1st 3 to be Cd, and the 4th to be Te, you would use the following

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@ -94,10 +94,11 @@ This can be used when a <I>comb</I> potential is used as part of the
that will be used with other potentials.
</P>
<P>The <I>ffield.comb</I> potential file is in the <I>potentials</I> directory of
the LAMMPS distribution. Lines that are not blank or comments
(starting with #) define parameters for a triplet of elements. The 49
parameters in a single entry correspond to coefficients in the formula
above:
the LAMMPS distribution. See the <A HREF = "pair_coeff.html">pair_coeff</A> doc page
for alternate ways to specify the path for the potential file. Lines
that are not blank or comments (starting with #) define parameters for
a triplet of elements. The 49 parameters in a single entry correspond
to coefficients in the formula above:
</P>
<UL><LI>element 1 (the center atom in a 3-body interaction)
<LI>element 2 (the atom bonded to the center atom)

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@ -90,10 +90,11 @@ This can be used when a {comb} potential is used as part of the
that will be used with other potentials.
The {ffield.comb} potential file is in the {potentials} directory of
the LAMMPS distribution. Lines that are not blank or comments
(starting with #) define parameters for a triplet of elements. The 49
parameters in a single entry correspond to coefficients in the formula
above:
the LAMMPS distribution. See the "pair_coeff"_pair_coeff.html doc page
for alternate ways to specify the path for the potential file. Lines
that are not blank or comments (starting with #) define parameters for
a triplet of elements. The 49 parameters in a single entry correspond
to coefficients in the formula above:
element 1 (the center atom in a 3-body interaction)
element 2 (the atom bonded to the center atom)

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@ -140,12 +140,14 @@ single argument:
</PRE>
<P>will read the cuu3 potential file and use the tabulated Cu values for
F, phi, rho that it contains for type pairs 1,1 and 2,2 (type pairs
1,2 and 2,1 are ignored). In effect, this makes atom types 1 and 2 in
LAMMPS be Cu atoms. Different single-element files can be assigned to
different atom types to model an alloy system. The mixing to create
alloy potentials for type pairs with I != J is done automatically the
same way that the serial DYNAMO code originally did it; you do not
need to specify coefficients for these type pairs.
1,2 and 2,1 are ignored). See the <A HREF = "pair_coeff.html">pair_coeff</A> doc
page for alternate ways to specify the path for the potential file.
In effect, this makes atom types 1 and 2 in LAMMPS be Cu atoms.
Different single-element files can be assigned to different atom types
to model an alloy system. The mixing to create alloy potentials for
type pairs with I != J is done automatically the same way that the
serial DYNAMO code originally did it; you do not need to specify
coefficients for these type pairs.
</P>
<P><I>Funcfl</I> files in the <I>potentials</I> directory of the LAMMPS
distribution have an ".eam" suffix. A DYNAMO single-element <I>funcfl</I>
@ -215,9 +217,11 @@ where N is the number of LAMMPS atom types:
</UL>
<P>As an example, the potentials/NiAlH_jea.eam.alloy file is a <I>setfl</I>
file which has tabulated EAM values for 3 elements and their alloy
interactions: Ni, Al, and H. If your LAMMPS simulation has 4 atoms
types and you want the 1st 3 to be Ni, and the 4th to be Al, you would
use the following pair_coeff command:
interactions: Ni, Al, and H. See the <A HREF = "pair_coeff.html">pair_coeff</A> doc
page for alternate ways to specify the path for the potential file.
If your LAMMPS simulation has 4 atoms types and you want the 1st 3 to
be Ni, and the 4th to be Al, you would use the following pair_coeff
command:
</P>
<PRE>pair_coeff * * NiAlH_jea.eam.alloy Ni Ni Ni Al
</PRE>
@ -334,13 +338,14 @@ same as for style <I>eam/alloy</I>, e.g.
<PRE>pair_coeff * * NiAlH_jea.eam.fs Ni Ni Ni Al
</PRE>
<P>where there are N additional arguments after the filename, where N is
the number of LAMMPS atom types. The N values determine the mapping
of LAMMPS atom types to EAM elements in the file, as described above
for style <I>eam/alloy</I>. As with <I>eam/alloy</I>, if a mapping value is
NULL, the mapping is not performed. This can be used when an <I>eam/fs</I>
potential is used as part of the <I>hybrid</I> pair style. The NULL values
are used as placeholders for atom types that will be used with other
potentials.
the number of LAMMPS atom types. See the <A HREF = "pair_coeff.html">pair_coeff</A>
doc page for alternate ways to specify the path for the potential
file. The N values determine the mapping of LAMMPS atom types to EAM
elements in the file, as described above for style <I>eam/alloy</I>. As
with <I>eam/alloy</I>, if a mapping value is NULL, the mapping is not
performed. This can be used when an <I>eam/fs</I> potential is used as
part of the <I>hybrid</I> pair style. The NULL values are used as
placeholders for atom types that will be used with other potentials.
</P>
<P>FS EAM files include more information than the DYNAMO <I>setfl</I> format
files read by <I>eam/alloy</I>, in that i,j density functionals for all

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@ -121,12 +121,14 @@ pair_coeff *2 1*2 cuu3.eam :pre
will read the cuu3 potential file and use the tabulated Cu values for
F, phi, rho that it contains for type pairs 1,1 and 2,2 (type pairs
1,2 and 2,1 are ignored). In effect, this makes atom types 1 and 2 in
LAMMPS be Cu atoms. Different single-element files can be assigned to
different atom types to model an alloy system. The mixing to create
alloy potentials for type pairs with I != J is done automatically the
same way that the serial DYNAMO code originally did it; you do not
need to specify coefficients for these type pairs.
1,2 and 2,1 are ignored). See the "pair_coeff"_pair_coeff.html doc
page for alternate ways to specify the path for the potential file.
In effect, this makes atom types 1 and 2 in LAMMPS be Cu atoms.
Different single-element files can be assigned to different atom types
to model an alloy system. The mixing to create alloy potentials for
type pairs with I != J is done automatically the same way that the
serial DYNAMO code originally did it; you do not need to specify
coefficients for these type pairs.
{Funcfl} files in the {potentials} directory of the LAMMPS
distribution have an ".eam" suffix. A DYNAMO single-element {funcfl}
@ -196,9 +198,11 @@ N element names = mapping of {setfl} elements to atom types :ul
As an example, the potentials/NiAlH_jea.eam.alloy file is a {setfl}
file which has tabulated EAM values for 3 elements and their alloy
interactions: Ni, Al, and H. If your LAMMPS simulation has 4 atoms
types and you want the 1st 3 to be Ni, and the 4th to be Al, you would
use the following pair_coeff command:
interactions: Ni, Al, and H. See the "pair_coeff"_pair_coeff.html doc
page for alternate ways to specify the path for the potential file.
If your LAMMPS simulation has 4 atoms types and you want the 1st 3 to
be Ni, and the 4th to be Al, you would use the following pair_coeff
command:
pair_coeff * * NiAlH_jea.eam.alloy Ni Ni Ni Al :pre
@ -315,13 +319,14 @@ same as for style {eam/alloy}, e.g.
pair_coeff * * NiAlH_jea.eam.fs Ni Ni Ni Al :pre
where there are N additional arguments after the filename, where N is
the number of LAMMPS atom types. The N values determine the mapping
of LAMMPS atom types to EAM elements in the file, as described above
for style {eam/alloy}. As with {eam/alloy}, if a mapping value is
NULL, the mapping is not performed. This can be used when an {eam/fs}
potential is used as part of the {hybrid} pair style. The NULL values
are used as placeholders for atom types that will be used with other
potentials.
the number of LAMMPS atom types. See the "pair_coeff"_pair_coeff.html
doc page for alternate ways to specify the path for the potential
file. The N values determine the mapping of LAMMPS atom types to EAM
elements in the file, as described above for style {eam/alloy}. As
with {eam/alloy}, if a mapping value is NULL, the mapping is not
performed. This can be used when an {eam/fs} potential is used as
part of the {hybrid} pair style. The NULL values are used as
placeholders for atom types that will be used with other potentials.
FS EAM files include more information than the DYNAMO {setfl} format
files read by {eam/alloy}, in that i,j density functionals for all
@ -360,7 +365,6 @@ are listed.
:line
Styles with a {cuda}, {gpu}, {omp}, or {opt} suffix are functionally
the same as the corresponding style without the suffix. They have
been optimized to run faster, depending on your available hardware, as

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@ -48,6 +48,9 @@ where N is the number of LAMMPS atom types:
<UL><LI>filename
<LI>N element names = mapping of EDIP elements to atom types
</UL>
<P>See the <A HREF = "pair_coeff.html">pair_coeff</A> doc page for alternate ways
to specify the path for the potential file.
</P>
<P>As an example, imagine a file Si.edip has EDIP values for Si.
</P>
<P>EDIP files in the <I>potentials</I> directory of the LAMMPS

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@ -44,6 +44,9 @@ where N is the number of LAMMPS atom types:
filename
N element names = mapping of EDIP elements to atom types :ul
See the "pair_coeff"_pair_coeff.html doc page for alternate ways
to specify the path for the potential file.
As an example, imagine a file Si.edip has EDIP values for Si.
EDIP files in the {potentials} directory of the LAMMPS

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@ -35,6 +35,9 @@ where N is the number of LAMMPS atom types:
<UL><LI>filename
<LI>N element names = mapping of LCBOP elements to atom types
</UL>
<P>See the <A HREF = "pair_coeff.html">pair_coeff</A> doc page for alternate ways
to specify the path for the potential file.
</P>
<P>As an example, if your LAMMPS simulation has 4 atom types and you want
the 1st 3 to be C you would use the following pair_coeff command:
</P>

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@ -32,6 +32,9 @@ where N is the number of LAMMPS atom types:
filename
N element names = mapping of LCBOP elements to atom types :ul
See the "pair_coeff"_pair_coeff.html doc page for alternate ways
to specify the path for the potential file.
As an example, if your LAMMPS simulation has 4 atom types and you want
the 1st 3 to be C you would use the following pair_coeff command:

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@ -72,6 +72,9 @@ command, where N is the number of LAMMPS atom types:
<LI>MEAM parameter file
<LI>N element names = mapping of MEAM elements to atom types
</UL>
<P>See the <A HREF = "pair_coeff.html">pair_coeff</A> doc page for alternate ways
to specify the path for the potential files.
</P>
<P>As an example, the potentials/library.meam file has generic MEAM
settings for a variety of elements. The potentials/sic.meam file has
specific parameter settings for a Si and C alloy system. If your

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@ -69,6 +69,9 @@ Elem1, Elem2, ...
MEAM parameter file
N element names = mapping of MEAM elements to atom types :ul
See the "pair_coeff"_pair_coeff.html doc page for alternate ways
to specify the path for the potential files.
As an example, the potentials/library.meam file has generic MEAM
settings for a variety of elements. The potentials/sic.meam file has
specific parameter settings for a Si and C alloy system. If your

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@ -60,6 +60,9 @@ where N is the number of LAMMPS atom types:
<UL><LI>filename
<LI>N element names = mapping of spline-based MEAM elements to atom types
</UL>
<P>See the <A HREF = "pair_coeff.html">pair_coeff</A> doc page for alternate ways
to specify the path for the potential file.
</P>
<P>As an example, imagine the Ti.meam.spline file has values for Ti. If
your LAMMPS simulation has 3 atoms types and they are all to be
treated with this potentials, you would use the following pair_coeff

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@ -56,6 +56,9 @@ where N is the number of LAMMPS atom types:
filename
N element names = mapping of spline-based MEAM elements to atom types :ul
See the "pair_coeff"_pair_coeff.html doc page for alternate ways
to specify the path for the potential file.
As an example, imagine the Ti.meam.spline file has values for Ti. If
your LAMMPS simulation has 3 atoms types and they are all to be
treated with this potentials, you would use the following pair_coeff

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@ -64,6 +64,9 @@ where N is the number of LAMMPS atom types:
<UL><LI>filename
<LI>N element names = mapping of spline-based MEAM+SW elements to atom types
</UL>
<P>See the <A HREF = "pair_coeff.html">pair_coeff</A> doc page for alternate ways
to specify the path for the potential file.
</P>
<P>As an example, imagine the Ti.meam.sw.spline file has values for Ti.
If your LAMMPS simulation has 3 atoms types and they are all to be
treated with this potential, you would use the following pair_coeff

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@ -60,6 +60,9 @@ where N is the number of LAMMPS atom types:
filename
N element names = mapping of spline-based MEAM+SW elements to atom types :ul
See the "pair_coeff"_pair_coeff.html doc page for alternate ways
to specify the path for the potential file.
As an example, imagine the Ti.meam.sw.spline file has values for Ti.
If your LAMMPS simulation has 3 atoms types and they are all to be
treated with this potential, you would use the following pair_coeff

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@ -45,6 +45,9 @@ where N is the number of LAMMPS atom types:
<UL><LI>filename
<LI>N element names = mapping of SW elements to atom types
</UL>
<P>See the <A HREF = "pair_coeff.html">pair_coeff</A> doc page for alternate ways
to specify the path for the potential file.
</P>
<P>As an example, imagine a file SiC.sw has Stillinger-Weber values for
Si and C. If your LAMMPS simulation has 4 atoms types and you want
the 1st 3 to be Si, and the 4th to be C, you would use the following

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@ -40,6 +40,9 @@ where N is the number of LAMMPS atom types:
filename
N element names = mapping of SW elements to atom types :ul
See the "pair_coeff"_pair_coeff.html doc page for alternate ways
to specify the path for the potential file.
As an example, imagine a file SiC.sw has Stillinger-Weber values for
Si and C. If your LAMMPS simulation has 4 atoms types and you want
the 1st 3 to be Si, and the 4th to be C, you would use the following

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@ -60,6 +60,9 @@ where N is the number of LAMMPS atom types:
<UL><LI>filename
<LI>N element names = mapping of Tersoff elements to atom types
</UL>
<P>See the <A HREF = "pair_coeff.html">pair_coeff</A> doc page for alternate ways
to specify the path for the potential file.
</P>
<P>As an example, imagine the SiC.tersoff file has Tersoff values for Si
and C. If your LAMMPS simulation has 4 atoms types and you want the
1st 3 to be Si, and the 4th to be C, you would use the following

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@ -53,6 +53,9 @@ where N is the number of LAMMPS atom types:
filename
N element names = mapping of Tersoff elements to atom types :ul
See the "pair_coeff"_pair_coeff.html doc page for alternate ways
to specify the path for the potential file.
As an example, imagine the SiC.tersoff file has Tersoff values for Si
and C. If your LAMMPS simulation has 4 atoms types and you want the
1st 3 to be Si, and the 4th to be C, you would use the following

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@ -61,6 +61,9 @@ where N is the number of LAMMPS atom types:
<UL><LI>filename
<LI>N element names = mapping of Tersoff/ZBL elements to atom types
</UL>
<P>See the <A HREF = "pair_coeff.html">pair_coeff</A> doc page for alternate ways
to specify the path for the potential file.
</P>
<P>As an example, imagine the SiC.tersoff.zbl file has Tersoff/ZBL values
for Si and C. If your LAMMPS simulation has 4 atoms types and you
want the 1st 3 to be Si, and the 4th to be C, you would use the

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@ -57,6 +57,9 @@ where N is the number of LAMMPS atom types:
filename
N element names = mapping of Tersoff/ZBL elements to atom types :ul
See the "pair_coeff"_pair_coeff.html doc page for alternate ways
to specify the path for the potential file.
As an example, imagine the SiC.tersoff.zbl file has Tersoff/ZBL values
for Si and C. If your LAMMPS simulation has 4 atoms types and you
want the 1st 3 to be Si, and the 4th to be C, you would use the