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< title > write_dump command — LAMMPS 15 May 2015 version documentation< / title >
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< li > write_dump command< / li >
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< span id = "index-0" > < / span > < h1 > write_dump command< a class = "headerlink" href = "#write-dump-command" title = "Permalink to this headline" > ¶< / a > < / h1 >
< div class = "section" id = "syntax" >
< h2 > Syntax< a class = "headerlink" href = "#syntax" title = "Permalink to this headline" > ¶< / a > < / h2 >
< div class = "highlight-python" > < div class = "highlight" > < pre > write_dump group-ID style file dump-args modify dump_modify-args
< / pre > < / div >
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< ul class = "simple" >
< li > group-ID = ID of the group of atoms to be dumped< / li >
< li > style = any of the supported < a class = "reference internal" href = "dump.html" > < em > dump styles< / em > < / a > < / li >
< li > file = name of file to write dump info to< / li >
< li > dump-args = any additional args needed for a particular < a class = "reference internal" href = "dump.html" > < em > dump style< / em > < / a > < / li >
< li > modify = all args after this keyword are passed to < a class = "reference internal" href = "dump_modify.html" > < em > dump_modify< / em > < / a > (optional)< / li >
< li > dump-modify-args = args for < a class = "reference internal" href = "dump_modify.html" > < em > dump_modify< / em > < / a > (optional)< / li >
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< div class = "section" id = "examples" >
< h2 > Examples< a class = "headerlink" href = "#examples" title = "Permalink to this headline" > ¶< / a > < / h2 >
< div class = "highlight-python" > < div class = "highlight" > < pre > write_dump all atom dump.atom
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write_dump subgroup atom dump.run.bin
write_dump all custom dump.myforce.* id type x y vx fx
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 &
bond atom 0.3 shiny 0.1 ssao yes 6345 0.2 size 1600 1600 &
modify backcolor white element C C O H N C C C O H H S O H
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< div class = "section" id = "description" >
< h2 > Description< a class = "headerlink" href = "#description" title = "Permalink to this headline" > ¶< / a > < / h2 >
< p > 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 < a class = "reference internal" href = "dump.html" > < em > dump< / em > < / a > 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.< / p >
< p > The syntax for this command is mostly identical to that of the
< a class = "reference internal" href = "dump.html" > < em > dump< / em > < / a > and < a class = "reference internal" href = "dump_modify.html" > < em > dump_modify< / em > < / a > 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 < em > modify< / em > is
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added. The latter is so that the full range of
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< a class = "reference internal" href = "dump_modify.html" > < em > dump_modify< / em > < / a > options can be specified for the single
snapshot, just as they can be for multiple snapshots. The < em > modify< / em >
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keyword separates the arguments that would normally be passed to the
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< em > dump< / em > command from those that would be given the < em > dump_modify< / em > . 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.< / p >
< p > Note that if the specified filename uses wildcard characters “ *” or
“ %” , as supported by the < a class = "reference internal" href = "dump.html" > < em > dump< / em > < / a > commmand, they will operate
in the same fashion to create the new filename(s). Normally, < a class = "reference internal" href = "dump_image.html" > < em > dump image< / em > < / a > 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.< / p >
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< div class = "section" id = "restrictions" >
< h2 > Restrictions< a class = "headerlink" href = "#restrictions" title = "Permalink to this headline" > ¶< / a > < / h2 >
< p > All restrictions for the < a class = "reference internal" href = "dump.html" > < em > dump< / em > < / a > and
< a class = "reference internal" href = "dump_modify.html" > < em > dump_modify< / em > < / a > commands apply to this command as well,
with the exception of the < a class = "reference internal" href = "dump_image.html" > < em > dump image< / em > < / a > filename not
requiring a wildcard “ *” character, as noted above.< / p >
< p > Since dumps are normally written during a < a class = "reference internal" href = "run.html" > < em > run< / em > < / a > or < a class = "reference internal" href = "minimize.html" > < em > energy minimization< / em > < / a > , the simulation has to be ready to run
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before this command can be used. Similarly, if the dump requires
information from a compute, fix, or variable, the information needs to
have been calculated for the current timestep (e.g. by a prior run),
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else LAMMPS will generate an error message.< / p >
< p > 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 < a class = "reference internal" href = "variable.html" > < em > variable< / em > < / a > doc page
sectinn on Variable Accuracy for more information on this topic.< / p >
< / div >
< div class = "section" id = "related-commands" >
< h2 > Related commands< a class = "headerlink" href = "#related-commands" title = "Permalink to this headline" > ¶< / a > < / h2 >
< p > < a class = "reference internal" href = "dump.html" > < em > dump< / em > < / a > , < a class = "reference internal" href = "dump_image.html" > < em > dump image< / em > < / a > ,
< a class = "reference internal" href = "dump_modify.html" > < em > dump_modify< / em > < / a > < / p >
< / div >
< div class = "section" id = "default" >
< h2 > Default< a class = "headerlink" href = "#default" title = "Permalink to this headline" > ¶< / a > < / h2 >
< p > The defaults are listed on the doc pages for the < a class = "reference internal" href = "dump.html" > < em > dump< / em > < / a > and
< a class = "reference internal" href = "dump_image.html" > < em > dump image< / em > < / a > and < a class = "reference internal" href = "dump_modify.html" > < em > dump_modify< / em > < / a >
commands.< / p >
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