60 lines
1.6 KiB
ReStructuredText
60 lines
1.6 KiB
ReStructuredText
.. index:: fix mdi/engine
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fix mdi/engine 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 mdi/engine
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* ID, group-ID are documented in :doc:`fix <fix>` command
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* mdi/engine = style name of this fix command
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Examples
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""""""""
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.. code-block:: LAMMPS
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fix 1 all mdi/engine
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Description
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"""""""""""
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This fix is used along with the :doc:`mdi/engine <mdi_engine>` command
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to enable LAMMPS to use the `MDI Library
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<https://molssi-mdi.github.io/MDI_Library/html/index.html>`_ to run as
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an MDI engine. The fix provides hooks that enable MDI driver codes to
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communicate with LAMMPS at various points within a LAMMPS timestep.
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It is not generally necessary to add this fix to a LAMMPS input file,
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even when using the :doc:`mdi/engine <mdi_engine>` command. If the
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:doc:`mdi/engine <mdi_engine>` command is executed and this fix is not
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present, it will automatically be added and applied as a new fix for
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all atoms for the duration of the command. Thus it is only necessary
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to add this fix to an input file when you want to modify the group-ID
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or the ordering of this fix relative to other fixes in the input script.
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For more information about running LAMMPS as an MDI engine, see the
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:doc:`mdi/engine <mdi_engine>` command and the :doc:`Howto mdi
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<Howto_mdi>` doc page.
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Restrictions
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""""""""""""
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This command is part of the USER-MDI package. It is only enabled if
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LAMMPS was built with that package. See the :doc:`Build package
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<Build_package>` doc page for more info.
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Related commands
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""""""""""""""""
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:doc:`mdi/engine <mdi_engine>`
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Default
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"""""""
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none
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