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< title > pair_style adp command — LAMMPS 17 Dec 2015 documentation< / title >
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< li class = "toctree-l1" > < a class = "reference internal" href = "Section_accelerate.html" > 5. Accelerating LAMMPS performance< / a > < / li >
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< span id = "index-0" > < / span > < h1 > pair_style adp command< a class = "headerlink" href = "#pair-style-adp-command" title = "Permalink to this headline" > ¶< / a > < / h1 >
< / div >
< div class = "section" id = "pair-style-adp-omp-command" >
< h1 > pair_style adp/omp command< a class = "headerlink" href = "#pair-style-adp-omp-command" title = "Permalink to this headline" > ¶< / a > < / h1 >
< div class = "section" id = "syntax" >
< h2 > Syntax< a class = "headerlink" href = "#syntax" title = "Permalink to this headline" > ¶< / a > < / h2 >
< div class = "highlight-python" > < div class = "highlight" > < pre > pair_style adp
< / pre > < / div >
< / div >
< / div >
< div class = "section" id = "examples" >
< h2 > Examples< a class = "headerlink" href = "#examples" title = "Permalink to this headline" > ¶< / a > < / h2 >
< div class = "highlight-python" > < div class = "highlight" > < pre > pair_style adp
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pair_coeff * * Ta.adp Ta
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pair_coeff * * ../potentials/AlCu.adp Al Al Cu
< / pre > < / div >
< / div >
< / div >
< div class = "section" id = "description" >
< h2 > Description< a class = "headerlink" href = "#description" title = "Permalink to this headline" > ¶< / a > < / h2 >
< p > Style < em > adp< / em > computes pairwise interactions for metals and metal alloys
using the angular dependent potential (ADP) of < a class = "reference internal" href = "#mishin" > < span > (Mishin)< / span > < / a > ,
which is a generalization of the < a class = "reference internal" href = "pair_eam.html" > < em > embedded atom method (EAM) potential< / em > < / a > . The LAMMPS implementation is discussed in
< a class = "reference internal" href = "#singh" > < span > (Singh)< / span > < / a > . The total energy Ei of an atom I is given by< / p >
< img alt = "_images/pair_adp.jpg" class = "align-center" src = "_images/pair_adp.jpg" / >
< p > where F is the embedding energy which is a function of the atomic
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electron density rho, phi is a pair potential interaction, alpha and
beta are the element types of atoms I and J, and s and t = 1,2,3 and
refer to the cartesian coordinates. The mu and lambda terms represent
the dipole and quadruple distortions of the local atomic environment
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which extend the original EAM framework by introducing angular forces.< / p >
< p > Note that unlike for other potentials, cutoffs for ADP potentials are
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not set in the pair_style or pair_coeff command; they are specified in
the ADP potential files themselves. Likewise, the ADP potential files
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list atomic masses; thus you do not need to use the < a class = "reference internal" href = "mass.html" > < em > mass< / em > < / a >
command to specify them.< / p >
< p > The NIST WWW site distributes and documents ADP potentials:< / p >
< div class = "highlight-python" > < div class = "highlight" > < pre > http://www.ctcms.nist.gov/potentials
< / pre > < / div >
< / div >
< p > Note that these must be converted into the extended DYNAMO < em > setfl< / em >
format discussed below.< / p >
< p > The NIST site is maintained by Chandler Becker (cbecker at nist.gov)
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who is good resource for info on interatomic potentials and file
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formats.< / p >
< hr class = "docutils" / >
< p > Only a single pair_coeff command is used with the < em > adp< / em > style which
specifies an extended DYNAMO < em > setfl< / em > file, which contains information
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for M elements. These are mapped to LAMMPS atom types by specifying N
additional arguments after the filename in the pair_coeff command,
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where N is the number of LAMMPS atom types:< / p >
< ul class = "simple" >
< li > filename< / li >
< li > N element names = mapping of extended < em > setfl< / em > elements to atom types< / li >
< / ul >
< p > See the < a class = "reference internal" href = "pair_coeff.html" > < em > pair_coeff< / em > < / 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 < em > setfl< / em >
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file which has tabulated ADP values for w elements and their alloy
interactions: Cu and Al. If your LAMMPS simulation has 4 atoms types
and you want the 1st 3 to be Al, and the 4th to be Cu, you would use
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the following pair_coeff command:< / p >
< div class = "highlight-python" > < div class = "highlight" > < pre > pair_coeff * * AlCu.adp Al Al Al Cu
< / pre > < / div >
< / div >
< p > The 1st 2 arguments must be * * so as to span all LAMMPS atom types.
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The first three Al arguments map LAMMPS atom types 1,2,3 to the Al
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element in the extended < em > setfl< / em > file. The final Cu argument maps
LAMMPS atom type 4 to the Al element in the extended < em > setfl< / em > file.
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Note that there is no requirement that your simulation use all the
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elements specified by the extended < em > setfl< / em > file.< / p >
< p > If a mapping value is specified as NULL, the mapping is not performed.
This can be used when an < em > adp< / em > potential is used as part of the
< em > hybrid< / em > pair style. The NULL values are placeholders for atom types
that will be used with other potentials.< / p >
< p > < em > Adp< / em > files in the < em > potentials< / em > directory of the LAMMPS distribution
have an ” .adp” suffix. A DYNAMO < em > setfl< / em > file extended for ADP is
formatted as follows. Basically it is the standard < em > setfl< / em > format
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with additional tabulated functions u and w added to the file after
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the tabulated pair potentials. See the < a class = "reference internal" href = "pair_eam.html" > < em > pair_eam< / em > < / a >
command for further details on the < em > setfl< / em > format.< / p >
< ul class = "simple" >
< li > lines 1,2,3 = comments (ignored)< / li >
< li > line 4: Nelements Element1 Element2 ... ElementN< / li >
< li > line 5: Nrho, drho, Nr, dr, cutoff< / li >
< / ul >
< p > Following the 5 header lines are Nelements sections, one for each
element, each with the following format:< / p >
< ul class = "simple" >
< li > line 1 = atomic number, mass, lattice constant, lattice type (e.g. FCC)< / li >
< li > embedding function F(rho) (Nrho values)< / li >
< li > density function rho(r) (Nr values)< / li >
< / ul >
< p > Following the Nelements sections, Nr values for each pair potential
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phi(r) array are listed for all i,j element pairs in the same format
as other arrays. Since these interactions are symmetric (i,j = j,i)
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only phi arrays with i > = j are listed, in the following order: i,j =
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(1,1), (2,1), (2,2), (3,1), (3,2), (3,3), (4,1), ..., (Nelements,
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Nelements). The tabulated values for each phi function are listed as
r*phi (in units of eV-Angstroms), since they are for atom pairs, the
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same as for < a class = "reference internal" href = "pair_eam.html" > < em > other EAM files< / em > < / a > .< / p >
< p > After the phi(r) arrays, each of the u(r) arrays are listed in the
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same order with the same assumptions of symmetry. Directly following
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the u(r), the w(r) arrays are listed. Note that phi(r) is the only
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array tabulated with a scaling by r.< / p >
< hr class = "docutils" / >
< p > Styles with a < em > cuda< / em > , < em > gpu< / em > , < em > intel< / em > , < em > kk< / em > , < em > omp< / em > , or < em > opt< / em > suffix are
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functionally the same as the corresponding style without the suffix.
They have been optimized to run faster, depending on your available
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hardware, as discussed in < a class = "reference internal" href = "Section_accelerate.html" > < em > Section_accelerate< / em > < / a >
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of the manual. The accelerated styles take the same arguments and
should produce the same results, except for round-off and precision
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issues.< / p >
< p > These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
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KOKKOS, USER-OMP and OPT packages, respectively. They are only
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enabled if LAMMPS was built with those packages. See the < a class = "reference internal" href = "Section_start.html#start-3" > < span > Making LAMMPS< / span > < / a > section for more info.< / p >
< p > You can specify the accelerated styles explicitly in your input script
by including their suffix, or you can use the < a class = "reference internal" href = "Section_start.html#start-7" > < span > -suffix command-line switch< / span > < / a > when you invoke LAMMPS, or you can
use the < a class = "reference internal" href = "suffix.html" > < em > suffix< / em > < / a > command in your input script.< / p >
< p > See < a class = "reference internal" href = "Section_accelerate.html" > < em > Section_accelerate< / em > < / a > of the manual for
more instructions on how to use the accelerated styles effectively.< / p >
< hr class = "docutils" / >
< p > < strong > Mixing, shift, table, tail correction, restart, rRESPA info< / strong > :< / p >
< p > For atom type pairs I,J and I != J, where types I and J correspond to
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two different element types, no special mixing rules are needed, since
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the ADP potential files specify alloy interactions explicitly.< / p >
< p > This pair style does not support the < a class = "reference internal" href = "pair_modify.html" > < em > pair_modify< / em > < / a >
shift, table, and tail options.< / p >
< p > This pair style does not write its information to < a class = "reference internal" href = "restart.html" > < em > binary restart files< / em > < / a > , since it is stored in tabulated potential files.
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Thus, you need to re-specify the pair_style and pair_coeff commands in
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an input script that reads a restart file.< / p >
< p > This pair style can only be used via the < em > pair< / em > keyword of the
< a class = "reference internal" href = "run_style.html" > < em > run_style respa< / em > < / a > command. It does not support the
< em > inner< / em > , < em > middle< / em > , < em > outer< / em > keywords.< / p >
< / div >
< hr class = "docutils" / >
< div class = "section" id = "restrictions" >
< h2 > Restrictions< a class = "headerlink" href = "#restrictions" title = "Permalink to this headline" > ¶< / a > < / h2 >
< p > This pair style is part of the MANYBODY package. It is only enabled
if LAMMPS was built with that package (which it is by default).< / p >
< / div >
< div class = "section" id = "related-commands" >
< h2 > Related commands< a class = "headerlink" href = "#related-commands" title = "Permalink to this headline" > ¶< / a > < / h2 >
< p > < a class = "reference internal" href = "pair_coeff.html" > < em > pair_coeff< / em > < / a > , < a class = "reference internal" href = "pair_eam.html" > < em > pair_eam< / em > < / a > < / p >
< p > < strong > Default:< / strong > none< / p >
< hr class = "docutils" / >
< p id = "mishin" > < strong > (Mishin)< / strong > Mishin, Mehl, and Papaconstantopoulos, Acta Mater, 53, 4029
(2005).< / p >
< p id = "singh" > < strong > (Singh)< / strong > Singh and Warner, Acta Mater, 58, 5797-5805 (2010),< / p >
< / div >
< / div >
< / div >
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