forked from lijiext/lammps
92 lines
3.7 KiB
Plaintext
92 lines
3.7 KiB
Plaintext
"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
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:link(lws,http://lammps.sandia.gov)
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:link(ld,Manual.html)
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:link(lc,Section_commands.html#comm)
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:line
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write_dump command :h3
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[Syntax:]
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write_dump group-ID style file dump-args modify dump_modify-args :pre
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group-ID = ID of the group of atoms to be dumped :ulb,l
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style = any of the supported "dump styles"_dump.html :l
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file = name of file to write dump info to :l
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dump-args = any additional args needed for a particular "dump style"_dump.html :l
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modify = all args after this keyword are passed to "dump_modify"_dump_modify.html (optional) :l
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dump-modify-args = args for "dump_modify"_dump_modify.html (optional) :l,ule
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[Examples:]
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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 :pre
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[Description:]
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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 "dump"_dump.html 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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"dump"_dump.html and "dump_modify"_dump_modify.html 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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"dump_modify"_dump_modify.html 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 "dump"_dump.html commmand, they will operate
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in the same fashion to create the new filename(s). Normally, "dump
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image"_dump_image.html 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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:line
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[Restrictions:]
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All restrictions for the "dump"_dump.html and
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"dump_modify"_dump_modify.html commands apply to this command as well,
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with the exception of the "dump image"_dump_image.html filename not
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requiring a wildcard "*" character, as noted above.
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Since dumps are normally written during a "run"_run.html or "energy
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minimization"_minimize.html, 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 "variable"_variable.html 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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"dump"_dump.html, "dump image"_dump_image.html,
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"dump_modify"_dump_modify.html
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[Default:]
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The defaults are listed on the doc pages for the "dump"_dump.html and
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"dump image"_dump_image.html and "dump_modify"_dump_modify.html
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commands.
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