70 lines
2.3 KiB
HTML
70 lines
2.3 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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</CENTER>
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<HR>
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<H3>compute pair 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 pair pstyle
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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>pair = style name of this compute command
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<LI>pstyle = style name of a pair style that calculates additional values
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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 pair gauss
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compute 1 all pair reax
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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 extracts additional values calculated by a
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pair style, sums them across processors, and makes them accessible for
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output or further processing by other commands. The group specified
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for this command is ignored.
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</P>
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<P>The specified <I>pstyle</I> must be a pair style that produces additional
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values. If a <A HREF = "pair_hybrid.html">hybrid pair style</A> is used, then
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<I>pstyle</I> should be the name of a sub-style.
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</P>
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<P>All pair styles tally a potential energy, which is accessed by the
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<A HREF = "compute_pe.html">compute pe</A> and <A HREF = "compute_pe_atom.html">compute
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pe/atom</A> commands. Some pair styles tally one or
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more additional values, such as a breakdown of the total pair
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potential energy into sub-categories. See the doc page for
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<A HREF = "pair_style.html">individual pair styles</A> for info on these values.
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</P>
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<P>The compute pair command lets you access this data as a global vector
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of values and then use other <A HREF = "Section_howto.html#4_15">output options</A>
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that work with <A HREF = "compute.html">compute commands</A> to see or use the
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values.
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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 global vector of length >= 1, as determined
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by the pair style. These values can be used by any command that uses
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global vector 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>The vector values calculated by this compute are "extensive". They
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are in whatever units the pair style produces.
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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 = "compute_pe.html">compute pe</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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