102 lines
4.1 KiB
HTML
102 lines
4.1 KiB
HTML
<HTML>
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<CENTER> <A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A>
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<HR>
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<H3>write_dump command
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</H3>
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<P><B>Syntax:</B>
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</P>
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<PRE>write_dump ID group-ID style N file dump-args modify dump-modify-args
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</PRE>
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<UL><LI>ID = user-assigned name for the dump (ignored)
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<LI>group-ID = ID of the group of atoms to be dumped
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<LI>style = any of the supported <A HREF = "dump.html">dump styles</A>
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<LI>N = dump every this many timesteps (ignored)
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<LI>file = name of file to write dump info to
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<LI>dump-args = any additional args needed for a particular <A HREF = "dump.html">dump style</A>
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<LI>modify = all args after this keyword are passed to <A HREF = "dump_modify.html">dump_modify</A> (optional)
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<LI>dump-modify-args = args for <A HREF = "dump_modify.html">dump_modify</A> (optional)
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</UL>
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<P><B>Examples:</B>
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</P>
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<PRE>write_dump 1 all atom 0 dump.atom
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write_dump 1 subgroup atom 0 dump.run.bin
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write_dump 1 all custom 0 dump.myforce.* id type x y vx fx
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write_dump 1 flow custom 0 dump.%.myforce id type c_myF[3] v_ke modify sort id
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write_dump 1 all xyz 0 system.xyz modify sort id elements O H
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write_dump 1 all image 0 snap*.jpg type type size 960 960 modify backcolor white
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write_dump 1 all image 0 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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</PRE>
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<P><B>Description:</B>
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</P>
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<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 operation, in
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contrast to the <A HREF = "dump.html">dump</A> command which will write out multiple
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snapshots periodically during a running simulation.
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</P>
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<P>The syntax for this command is identical to that of the
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<A HREF = "dump.html">dump</A> and <A HREF = "dump_modify.html">dump_modify</A> commands as if
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they were concatenated together, with one exception. This is so that
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the full range of <A HREF = "dump_modify.html">dump_modify</A> options can be
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specified for the single snapshot, just as they can be for multiple
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snapshots. The syntax exception is that if a second set of
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dump-modify-args is specified, they must be preceeded by the "modify"
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keyword, so that LAMMPS can cleanly separate the two sets of args.
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</P>
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<P>Note that the dump ID and frequency <I>N</I> arguments are ignored, since
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they are irrelevant when only a single snapshot is being written.
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</P>
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<P>Also note that if the specified filename uses the wildcard characters
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"*" or "%", as supported by the <A HREF = "dump.html">dump</A> commmand, they will
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operate in the same fashion to create the new filename(s).
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</P>
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<HR>
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<P><B>Restrictions:</B>
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</P>
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<P>All restrictions for the <A HREF = "dump.html">dump</A> and
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<A HREF = "dump_modify.html">dump_modify</A> commands apply to this command as well.
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For the <A HREF = "dump_image.html">dump image</A> dump style, this means the
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filename is required to contain a '*' character, which will be
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replaced by the current timestep.
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</P>
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<P>Since dumps are normally written during a <A HREF = "run.html">run</A> or <A HREF = "minimize.html">energy
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minimization</A>, 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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</P>
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<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 HREF = "variable.html">variable</A> doc page
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sectinn on Variable Accuracy for more information on this topic.
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</P>
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<P><B>Related commands:</B>
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</P>
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<P><A HREF = "dump.html">dump</A>, <A HREF = "dump_image.html">dump image</A>, <A HREF = "dump_modify.html">dump_modify</A>
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</P>
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<P><B>Default:</B>
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</P>
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<P>The defaults are listed on the doc pages for the <A HREF = "dump.html">dump</A> and
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<A HREF = "dump_image.html">dump image</A> and <A HREF = "dump_modify.html">dump_modify</A>
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commands.
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</P>
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</HTML>
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