forked from lijiext/lammps
99 lines
3.1 KiB
Plaintext
99 lines
3.1 KiB
Plaintext
.. index:: fix nve/asphere
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fix nve/asphere command
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=======================
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fix nve/asphere/intel command
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=============================
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Syntax
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""""""
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.. parsed-literal::
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fix ID group-ID nve/asphere
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* ID, group-ID are documented in :doc:`fix <fix>` command
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* nve/asphere = style name of this fix command
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Examples
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""""""""
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.. parsed-literal::
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fix 1 all nve/asphere
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Description
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"""""""""""
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Perform constant NVE integration to update position, velocity,
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orientation, and angular velocity for aspherical particles in the
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group each timestep. V is volume; E is energy. This creates a system
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trajectory consistent with the microcanonical ensemble.
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This fix differs from the :doc:`fix nve <fix_nve>` command, which
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assumes point particles and only updates their position and velocity.
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Restart, fix_modify, output, run start/stop, minimize info
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""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
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No information about this fix is written to :doc:`binary restart files <restart>`. None of the :doc:`fix_modify <fix_modify>` options
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are relevant to this fix. No global or per-atom quantities are stored
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by this fix for access by various :ref:`output commands <howto_15>`. No parameter of this fix can
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be used with the *start/stop* keywords of the :doc:`run <run>` command.
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This fix is not invoked during :doc:`energy minimization <minimize>`.
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----------
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Styles with a *cuda*, *gpu*, *intel*, *kk*, *omp*, or *opt* suffix are
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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 :doc:`Section_accelerate <Section_accelerate>`
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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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issues.
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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 :ref:`Making LAMMPS <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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by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
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use the :doc:`suffix <suffix>` command in your input script.
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See :doc:`Section_accelerate <Section_accelerate>` of the manual for
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more instructions on how to use the accelerated styles effectively.
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----------
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Restrictions
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""""""""""""
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This fix is part of the ASPHERE package. It is only enabled if LAMMPS
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was built with that package. See the :ref:`Making LAMMPS <start_3>` section for more info.
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This fix requires that atoms store torque and angular momementum and a
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quaternion as defined by the :doc:`atom_style ellipsoid <atom_style>`
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command.
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All particles in the group must be finite-size. They cannot be point
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particles, but they can be aspherical or spherical as defined by their
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shape attribute.
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Related commands
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""""""""""""""""
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:doc:`fix nve <fix_nve>`, :doc:`fix nve/sphere <fix_nve_sphere>`
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**Default:** none
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.. _lws: http://lammps.sandia.gov
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.. _ld: Manual.html
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.. _lc: Section_commands.html#comm
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