75 lines
1.7 KiB
ReStructuredText
75 lines
1.7 KiB
ReStructuredText
.. index:: compute efield/atom
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compute efield/atom command
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===========================
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Syntax
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""""""
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.. parsed-literal::
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compute ID group-ID efield/atom
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* ID, group-ID are documented in :doc:`compute <compute>` command
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* efield/atom = style name of this compute command
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Examples
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""""""""
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.. code-block:: LAMMPS
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compute 1 all efield/atom
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compute 1 all efield/atom pair yes kspace no
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Used in input scripts:
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.. parsed-literal::
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examples/PACKAGES/dielectric/in.confined
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examples/PACKAGES/dielectric/in.nopbc
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Description
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"""""""""""
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Define a computation that calculates the electric field at each atom in a group.
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The compute should only enabled with pair and kspace styles that are provided
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by the DIELECTRIC package because only these styles compute the per-atom
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electric field at every time step.
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The electric field is a 3-component vector. The value of the electric field
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components will be 0.0 for atoms not in the specified compute group.
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----------
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The keyword/value option pairs are used in the following ways.
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For the *pair* and *kspace* keywords, the real-space and reciprocal-space
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contributions to the electric field can be turned off and on.
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Output info
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"""""""""""
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This compute calculates a per-atom vector, which can be accessed by
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any command that uses per-atom values from a compute as input. See
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the :doc:`Howto output <Howto_output>` page for an overview of
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LAMMPS output options.
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The per-atom vector values will be in electric field :doc:`units <units>`.
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Restrictions
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""""""""""""
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This compute is part of the DIELECTRIC package. It is only enabled if
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LAMMPS was built with that package.
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Related commands
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""""""""""""""""
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:doc:`dump custom <dump>`
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Default
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"""""""
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The option defaults are pair = yes and kspace = yes.
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