forked from lijiext/lammps
102 lines
3.8 KiB
Plaintext
102 lines
3.8 KiB
Plaintext
.. index:: write_dump
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write_dump command
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==================
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Syntax
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""""""
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.. parsed-literal::
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write_dump group-ID style file dump-args modify dump_modify-args
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* group-ID = ID of the group of atoms to be dumped
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* style = any of the supported :doc:`dump styles <dump>`
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* file = name of file to write dump info to
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* dump-args = any additional args needed for a particular :doc:`dump style <dump>`
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* modify = all args after this keyword are passed to :doc:`dump_modify <dump_modify>` (optional)
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* dump-modify-args = args for :doc:`dump_modify <dump_modify>` (optional)
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Examples
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""""""""
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.. parsed-literal::
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write_dump all atom dump.atom
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write_dump subgroup atom dump.run.bin
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write_dump all custom dump.myforce.* id type x y vx fx
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write_dump flow custom dump.%.myforce id type c_myF[3] v_ke modify sort id
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write_dump all xyz system.xyz modify sort id elements O H
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write_dump all image snap*.jpg type type size 960 960 modify backcolor white
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write_dump all image snap*.jpg element element &
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bond atom 0.3 shiny 0.1 ssao yes 6345 0.2 size 1600 1600 &
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modify backcolor white element C C O H N C C C O H H S O H
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Description
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"""""""""""
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Dump a single snapshot of atom quantities to one or more files for the
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current state of the system. This is a one-time immediate operation,
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in contrast to the :doc:`dump <dump>` command which will will set up a
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dump style to write out snapshots periodically during a running
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simulation.
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The syntax for this command is mostly identical to that of the
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:doc:`dump <dump>` and :doc:`dump_modify <dump_modify>` commands as if
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they were concatenated together, with the following exceptions: There
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is no need for a dump ID or dump frequency and the keyword *modify* is
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added. The latter is so that the full range of
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:doc:`dump_modify <dump_modify>` options can be specified for the single
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snapshot, just as they can be for multiple snapshots. The *modify*
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keyword separates the arguments that would normally be passed to the
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*dump* command from those that would be given the *dump_modify*\ . Both
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support optional arguments and thus LAMMPS needs to be able to cleanly
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separate the two sets of args.
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Note that if the specified filename uses wildcard characters "*" or
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"%", as supported by the :doc:`dump <dump>` commmand, they will operate
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in the same fashion to create the new filename(s). Normally, :doc:`dump image <dump_image>` files require a filename with a "*" character
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for the timestep. That is not the case for the write_dump command; no
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wildcard "*" character is necessary.
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----------
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Restrictions
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""""""""""""
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All restrictions for the :doc:`dump <dump>` and
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:doc:`dump_modify <dump_modify>` commands apply to this command as well,
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with the exception of the :doc:`dump image <dump_image>` filename not
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requiring a wildcard "*" character, as noted above.
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Since dumps are normally written during a :doc:`run <run>` or :doc:`energy minimization <minimize>`, the simulation has to be ready to run
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before this command can be used. Similarly, if the dump requires
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information from a compute, fix, or variable, the information needs to
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have been calculated for the current timestep (e.g. by a prior run),
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else LAMMPS will generate an error message.
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For example, it is not possible to dump per-atom energy with this
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command before a run has been performed, since no energies and forces
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have yet been calculated. See the :doc:`variable <variable>` doc page
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sectinn on Variable Accuracy for more information on this topic.
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Related commands
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""""""""""""""""
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:doc:`dump <dump>`, :doc:`dump image <dump_image>`,
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:doc:`dump_modify <dump_modify>`
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Default
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"""""""
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The defaults are listed on the doc pages for the :doc:`dump <dump>` and
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:doc:`dump image <dump_image>` and :doc:`dump_modify <dump_modify>`
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commands.
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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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