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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@6347 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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2011-06-08 21:26:06 +00:00
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doc/pair_eam.txt
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@ -18,24 +18,21 @@ pair_style eam/fs/opt command :h3
pair_style style :pre
style = {eam} or {eam/alloy} or {eam/cd} or {eam/fs} or {eam/opt} or {eam/alloy/opt} or {eam/fs/opt} :ul
style = {eam} or {eam/alloy} or {eam/cd} or {eam/fs} :ul
[Examples:]
pair_style eam
pair_style eam/opt
pair_coeff * * cuu3
pair_coeff 1*3 1*3 niu3.eam :pre
pair_style eam/alloy
pair_style eam/alloy/opt
pair_coeff * * ../potentials/NiAlH_jea.eam.alloy Ni Al Ni Ni :pre
pair_style eam/cd
pair_coeff * * ../potentials/FeCr.cdeam Fe Cr :pre
pair_style eam/fs
pair_style eam/fs/opt
pair_coeff * * NiAlH_jea.eam.fs Ni Al Ni Ni :pre
[Description:]
@ -53,9 +50,6 @@ nature of the EAM potential is a result of the embedding energy term.
Both summations in the formula are over all neighbors J of atom I
within the cutoff distance.
Style (eam/opt} is an optimized version of style {eam}. See
more details below.
The cutoff distance and the tabulated values of the functionals F,
rho, and phi are listed in one or more files which are specified by
the "pair_coeff"_pair_coeff.html command. These are ASCII text files
@ -174,9 +168,6 @@ above, {setfl} files contain explicit tabulated values for alloy
interactions. Thus they allow more generality than {funcfl} files for
modeling alloys.
Style (eam/alloy/opt} is an optimized version of style {eam/alloy}.
See more details below.
For style {eam/alloy}, potential values are read from a file that is
in the DYNAMO multi-element {setfl} format, except that element names
(Ni, Cu, etc) are added to one of the lines in the file. If the
@ -297,9 +288,6 @@ so that different elements can contribute differently to the total
electron density at an atomic site depending on the identity of the
element at that atomic site.
Style (eam/fs/opt} is an optimized version of style {eam/fs}. See
more details below.
The associated "pair_coeff"_pair_coeff.html command for style {eam/fs}
reads a DYNAMO {setfl} file that has been extended to include
additional rho_alpha_beta arrays of tabulated values. A discussion of
@ -362,10 +350,25 @@ are listed.
:line
The styles with an {opt} suffix are identical to the corresponding
styles without the suffix, except that it is written in an optimized
fashion for faster CPU execution. See "this
section"_doc/Section_accerate.html of the manual for more details.
Styles with a {cuda}, {gpu}, 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
discussed in "this section"_Section_accelerate.html of the manual.
The accelerated styles take the same arguments and should produce the
same results, except for round-off and precision issues.
These accelerated styles are part of the "user-cuda", "gpu", and "opt"
packages respectively. They are only enabled if LAMMPS was built with
those packages. See the "Making LAMMPS"_Section_start.html#2_3
section for more info.
You can specify the accelerated styles explicitly in your input script
by including their suffix, or you can use the "-suffix command-line
switch"_Section_start.html#2_6 when you invoke LAMMPS, or you can use
the "suffix"_suffix.html command in your input script.
See "this section"_Section_accelerate.html of the manual for more
instructions on how to use the accelerated styles effectively.
:line
@ -392,11 +395,9 @@ The eam pair styles can only be used via the {pair} keyword of the
[Restrictions:]
All of these styles except those ending in {opt} and the {eam/cd}
style are part of the "manybody" package. They are only enabled if
LAMMPS was built with that package (which it is by default). The
styles with an {opt} suffix are part of the "opt" package. They are
only enabled if LAMMPS was built with that packages. See the "Making
All of these styles except the {eam/cd} style are part of the
"manybody" package. They are only enabled if LAMMPS was built with
that package (which it is by default). See the "Making
LAMMPS"_Section_start.html#2_3 section for more info.
The {eam/cd} style is part of the "user-cd-eam" package and also