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pair_style coul/cut command :h3
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pair_style coul/cut/gpu command :h3
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pair_style coul/cut/kk command :h3
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pair_style coul/cut/omp command :h3
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pair_style coul/debye command :h3
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pair_style coul/debye/gpu command :h3
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pair_style coul/debye/omp command :h3
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pair_style coul/dsf command :h3
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pair_style coul/dsf/gpu command :h3
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pair_style coul/dsf/kk command :h3
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pair_style coul/dsf/omp command :h3
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pair_style coul/long command :h3
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pair_style coul/long/omp command :h3
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pair_style coul/long/gpu command :h3
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pair_style coul/msm command :h3
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pair_style coul/msm/omp command :h3
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pair_style coul/streitz command :h3
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pair_style coul/wolf command :h3
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pair_style coul/wolf/kk command :h3
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pair_style coul/wolf/omp command :h3
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pair_style tip4p/cut command :h3
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pair_style tip4p/long command :h3
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Ewald sum. So it is a means of getting effective long-range
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135
interactions with a short-range potential.
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Style {coul/streitz} is the Coulomb pair interaction defined as part
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of the Streitz-Mintmire potential, as described in "this
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paper"_#Streitz, in which charge distribution about an atom is modeled
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as a Slater 1{s} orbital. More details can be found in the referenced
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paper. To fully reproduce the published Streitz-Mintmire potential,
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which is a variable charge potential, style {coul/streitz} must be
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used with "pair_style eam/alloy"_pair_eam.html (or some other
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short-range potential that has been parameterized appropriately) via
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the "pair_style hybrid/overlay"_pair_hybrid.html command. Likewise,
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charge equilibration must be performed via the "fix
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qeq/slater"_fix_qeq.html command. For example:
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pair_style hybrid/overlay coul/streitz 12.0 wolf 0.31 eam/alloy
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pair_coeff * * coul/streitz AlO.streitz Al O
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pair_coeff * * eam/alloy AlO.eam.alloy Al O
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fix 1 all qeq/slater 1 12.0 1.0e-6 100 coul/streitz :pre
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The keyword {wolf} in the coul/streitz command denotes computing
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Coulombic interactions via Wolf summation. An additional damping
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parameter is required for the Wolf summation, as described for the
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coul/wolf potential above. Alternatively, Coulombic interactions can
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be computed via an Ewald summation. For example:
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pair_style hybrid/overlay coul/streitz 12.0 ewald eam/alloy
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kspace_style ewald 1e-6 :pre
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Keyword {ewald} does not need a damping parameter, but a
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"kspace_style"_kspace_style.html must be defined, which can be style
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{ewald} or {pppm}. The Ewald method was used in Streitz and
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Mintmire's original paper, but a Wolf summation offers a speed-up in
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For the fix qeq/slater command, the {qfile} can be a filename that
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contains QEq parameters as discussed on the "fix qeq"_fix_qeq.html
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command doc page. Alternatively {qfile} can be replaced by
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"coul/streitz", in which case the fix will extract QEq parameters from
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the coul/streitz pair style itself.
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See the examples/strietz directory for an example input script that
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uses the Streitz-Mintmire potential. The potentials directory has the
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AlO.eam.alloy and AlO.streitz potential files used by the example.
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Note that the Streiz-Mintmire potential is generally used for oxides,
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but there is no conceptual problem with extending it to nitrides and
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carbides (such as SiC, TiN). Pair coul/strietz used by itself or with
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any other pair style such as EAM, MEAM, Tersoff, or LJ in
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hybrid/overlay mode. To do this, you would need to provide a
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Streitz-Mintmire parameterizaion for the material being modeled.
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190
Styles {coul/long} and {coul/msm} compute the same Coulombic
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191
interactions as style {coul/cut} except that an additional damping
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192
factor is applied so it can be used in conjunction with the
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to slightly larger cost for the long-range calculation, so you can
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223
test the trade-off for your model.
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These potentials are designed to be combined with other pair
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Note that these potentials are designed to be combined with other pair
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228
potentials via the "pair_style hybrid/overlay"_pair_hybrid.html
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229
command. This is because they have no repulsive core. Hence if they
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230
are used by themselves, there will be no repulsion to keep two
159
oppositely charged particles from overlapping each other.
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oppositely charged particles from moving arbitrarily close to each
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The following coefficients must be defined for each pair of atoms
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235
types via the "pair_coeff"_pair_coeff.html command as in the examples
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Styles with a {cuda}, {gpu}, {omp}, or {opt} suffix are functionally
181
the same as the corresponding style without the suffix. They have
182
been optimized to run faster, depending on your available hardware, as
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discussed in "Section_accelerate"_Section_accelerate.html of the
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manual. The accelerated styles take the same arguments and should
185
produce the same results, except for round-off and precision issues.
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Styles with a {cuda}, {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are
254
functionally the same as the corresponding style without the suffix.
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They have been optimized to run faster, depending on your available
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hardware, as discussed in "Section_accelerate"_Section_accelerate.html
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of the manual. The accelerated styles take the same arguments and
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should produce the same results, except for round-off and precision
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These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT
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packages, respectively. They are only enabled if LAMMPS was built with
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those packages. See the "Making LAMMPS"_Section_start.html#start_3
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section for more info.
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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 "Making
264
LAMMPS"_Section_start.html#start_3 section for more info.
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You can specify the accelerated styles explicitly in your input script
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267
by including their suffix, or you can use the "-suffix command-line