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< li > fix nve/sphere command< / li >
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< div class = "section" id = "fix-nve-sphere-command" >
< span id = "index-0" > < / span > < h1 > fix nve/sphere command< / h1 >
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< div class = "section" id = "fix-nve-sphere-omp-command" >
< h1 > fix nve/sphere/omp command< / h1 >
< div class = "section" id = "syntax" >
< h2 > Syntax< / h2 >
< div class = "highlight-default" > < div class = "highlight" > < pre > < span > < / span > < span class = "n" > fix< / span > < span class = "n" > ID< / span > < span class = "n" > group< / span > < span class = "o" > -< / span > < span class = "n" > ID< / span > < span class = "n" > nve< / span > < span class = "o" > /< / span > < span class = "n" > sphere< / span >
< / pre > < / div >
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< ul class = "simple" >
< li > ID, group-ID are documented in < a class = "reference internal" href = "fix.html" > < span class = "doc" > fix< / span > < / a > command< / li >
< li > nve/sphere = style name of this fix command< / li >
< li > zero or more keyword/value pairs may be appended< / li >
< / ul >
< pre class = "literal-block" >
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keyword = < em > update< / em >
< em > update< / em > value = < em > dipole< / em > or < em > dipole/dlm< / em >
dipole = update orientation of dipole moment during integration
dipole/dlm = use DLM integrator to update dipole orientation
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< / pre >
< / div >
< div class = "section" id = "examples" >
< h2 > Examples< / h2 >
< div class = "highlight-default" > < div class = "highlight" > < pre > < span > < / span > < span class = "n" > fix< / span > < span class = "mi" > 1< / span > < span class = "nb" > all< / span > < span class = "n" > nve< / span > < span class = "o" > /< / span > < span class = "n" > sphere< / span >
< span class = "n" > fix< / span > < span class = "mi" > 1< / span > < span class = "nb" > all< / span > < span class = "n" > nve< / span > < span class = "o" > /< / span > < span class = "n" > sphere< / span > < span class = "n" > update< / span > < span class = "n" > dipole< / span >
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< span class = "n" > fix< / span > < span class = "mi" > 1< / span > < span class = "nb" > all< / span > < span class = "n" > nve< / span > < span class = "o" > /< / span > < span class = "n" > sphere< / span > < span class = "n" > update< / span > < span class = "n" > dipole< / span > < span class = "o" > /< / span > < span class = "n" > dlm< / span >
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< / pre > < / div >
< / div >
< / div >
< div class = "section" id = "description" >
< h2 > Description< / h2 >
< p > Perform constant NVE integration to update position, velocity, and
angular velocity for finite-size spherical particles in the group each
timestep. V is volume; E is energy. This creates a system trajectory
consistent with the microcanonical ensemble.< / p >
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< p > This fix differs from the < a class = "reference internal" href = "fix_nve.html" > < span class = "doc" > fix nve< / span > < / a > command, which
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assumes point particles and only updates their position and velocity.< / p >
< p > If the < em > update< / em > keyword is used with the < em > dipole< / em > value, then the
orientation of the dipole moment of each particle is also updated
during the time integration. This option should be used for models
where a dipole moment is assigned to finite-size particles,
e.g. spheroids via use of the < a class = "reference internal" href = "atom_style.html" > < span class = "doc" > atom_style hybrid sphere dipole< / span > < / a > command.< / p >
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< p > The default dipole orientation integrator can be changed to the
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Dullweber-Leimkuhler-McLachlan integration scheme
< a class = "reference internal" href = "fix_nh.html#nh-dullweber" > < span class = "std std-ref" > (Dullweber)< / span > < / a > when using < em > update< / em > with the value
< em > dipole/dlm< / em > . This integrator is symplectic and time-reversible,
giving better energy conservation and allows slightly longer timesteps
at only a small additional computational cost.< / p >
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< hr class = "docutils" / >
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< p > Styles with a < 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
hardware, as discussed in < a class = "reference internal" href = "Section_accelerate.html" > < span class = "doc" > Section_accelerate< / span > < / a >
of the manual. The accelerated styles take the same arguments and
should produce the same results, except for round-off and precision
issues.< / p >
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< p > These accelerated styles are part of the GPU, USER-INTEL, KOKKOS,
USER-OMP and OPT packages, respectively. They are only enabled if
LAMMPS was built with those packages. See the < a class = "reference internal" href = "Section_start.html#start-3" > < span class = "std std-ref" > Making LAMMPS< / span > < / a > section for more info.< / p >
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< 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 class = "std std-ref" > -suffix command-line switch< / span > < / a > when you invoke LAMMPS, or you can
use the < a class = "reference internal" href = "suffix.html" > < span class = "doc" > suffix< / span > < / a > command in your input script.< / p >
< p > See < a class = "reference internal" href = "Section_accelerate.html" > < span class = "doc" > Section_accelerate< / span > < / a > of the manual for
more instructions on how to use the accelerated styles effectively.< / p >
< hr class = "docutils" / >
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< p > < strong > Restart, fix_modify, output, run start/stop, minimize info:< / strong > < / p >
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< p > No information about this fix is written to < a class = "reference internal" href = "restart.html" > < span class = "doc" > binary restart files< / span > < / a > . None of the < a class = "reference internal" href = "fix_modify.html" > < span class = "doc" > fix_modify< / span > < / a > options
are relevant to this fix. No global or per-atom quantities are stored
by this fix for access by various < a class = "reference internal" href = "Section_howto.html#howto-15" > < span class = "std std-ref" > output commands< / span > < / a > . No parameter of this fix can
be used with the < em > start/stop< / em > keywords of the < a class = "reference internal" href = "run.html" > < span class = "doc" > run< / span > < / a > command.
This fix is not invoked during < a class = "reference internal" href = "minimize.html" > < span class = "doc" > energy minimization< / span > < / a > .< / p >
< / div >
< div class = "section" id = "restrictions" >
< h2 > Restrictions< / h2 >
< p > This fix requires that atoms store torque and angular velocity (omega)
and a radius as defined by the < a class = "reference internal" href = "atom_style.html" > < span class = "doc" > atom_style sphere< / span > < / a >
command. If the < em > dipole< / em > keyword is used, then they must also store a
dipole moment as defined by the < a class = "reference internal" href = "atom_style.html" > < span class = "doc" > atom_style dipole< / span > < / a >
command.< / p >
< p > All particles in the group must be finite-size spheres. They cannot
be point particles.< / p >
< / div >
< div class = "section" id = "related-commands" >
< h2 > Related commands< / h2 >
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< p > < a class = "reference internal" href = "fix_nve.html" > < span class = "doc" > fix nve< / span > < / a > , < a class = "reference internal" href = "fix_nve_asphere.html" > < span class = "doc" > fix nve/asphere< / span > < / a > < / p >
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< p > < strong > Default:< / strong > none< / p >
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< hr class = "docutils" / >
< p id = "nve-dullweber" > < strong > (Dullweber)< / strong > Dullweber, Leimkuhler and McLachlan, J Chem Phys, 107,
5840 (1997).< / p >
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