forked from lijiext/lammps
79 lines
2.5 KiB
HTML
79 lines
2.5 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>compute improper/local command
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</H3>
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<P><B>Syntax:</B>
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</P>
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<PRE>compute ID group-ID improper/local input1 input2 ...
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</PRE>
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<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
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<LI>improper/local = style name of this compute command
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<LI>zero or more keywords may be appended
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<LI>keyword = <I>chi</I>
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<PRE> <I>chi</I> = tabulate improper angles
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</PRE>
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</UL>
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<P><B>Examples:</B>
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</P>
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<PRE>compute 1 all improper/local chi
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</PRE>
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<P><B>Description:</B>
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</P>
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<P>Define a computation that calculates properties of individual improper
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interactions. The number of datums generated, aggregated across all
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processors, equals the number of impropers in the system.
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</P>
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<P>The local data stored by this command is generated by looping over all
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the atoms owned on a processor and their impropers. An improper will
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only be included if all 4 atoms in the improper are in the specified
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compute group.
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</P>
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<P>The output <I>chi</I> will be in degrees.
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</P>
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<P>Note that as atoms migrate from processor to processor, there will be
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no consistent ordering of the entries within the local vector or array
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from one timestep to the next. The only consistency that is
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guaranteed is that the ordering on a particular timestep will be the
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same for local vectors or arrays generated by other compute commands.
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For example, improper output from the <A HREF = "compute_property_local.html">compute
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property/local</A> command can be combined
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with data from this command and output by the <A HREF = "dump.html">dump local</A>
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command in a consistent way.
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</P>
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<P><B>Output info:</B>
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</P>
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<P>This compute calculates a local vector or local array depending on the
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number of keywords. The length of the vector or number of rows in the
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array is the number of impropers. If a single keyword is specified, a
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local vector is produced. If two or more keywords are specified, a
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local array is produced where the number of columns = the number of
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keywords. The vector or array can be accessed by any command that
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uses local values from a compute as input. See <A HREF = "Section_howto.html#4_15">this
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section</A> for an overview of LAMMPS output
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options.
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</P>
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<P><B>Restrictions:</B> none
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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 local</A>, <A HREF = "compute_property_local.html">compute
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property/local</A>
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</P>
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<P><B>Default:</B> none
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</P>
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</HTML>
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