2009-12-22 05:43:10 +08:00
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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 property/molecule 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 property/molecule 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>property/molecule = style name of this compute command
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<LI>input = one or more attributes
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2010-10-19 01:42:05 +08:00
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<PRE> possible attributes = mol count
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mol = molecule ID
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count = # of atoms in molecule
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2009-12-22 05:43:10 +08:00
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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 property/molecule mol
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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 stores the specified attributes as global
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data so it can be accessed by other <A HREF = "Section_howto.html#4_15">output
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2009-12-22 05:57:15 +08:00
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commands</A> and used in conjunction with other
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commands that generate per-molecule data, such as <A HREF = "compute_com_molecule.html">compute
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com/molecule</A> and <A HREF = "compute_msd_molecule.html">compute
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msd/molecule</A>.
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2009-12-22 05:43:10 +08:00
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</P>
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2009-12-22 05:57:15 +08:00
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<P>The <I>mol</I> attribute generates a list of molecule IDs in ascending
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order for any molecule with one or more of its atoms in the specified
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group. This list and ordering of molecule IDs will be consistent with
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the ordering produced by other compute commands that generate
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per-molecule datums. Thus this attribute can be used to produce
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molecule IDs as labels for those datums when they are output to a
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file, e.g. by the <A HREF = "fix_ave_time.html">fix ave/time</A> command.
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2009-12-22 05:43:10 +08:00
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</P>
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2010-10-19 01:42:05 +08:00
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<P>The <I>count</I> attribute is the number of atoms in the molecule.
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</P>
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2009-12-22 05:43:10 +08:00
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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 or global array depending on
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the number of input values. The length of the vector or number of
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rows in the array is the number of molecules. If a single input is
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specified, a global vector is produced. If two or more inputs are
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specified, a global array is produced where the number of columns =
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the number of inputs. The vector or array can be accessed by any
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command that uses global 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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2010-01-24 07:20:05 +08:00
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<P>The vector or array values will be integers that correspond to the
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specified attribute.
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</P>
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2009-12-22 05:43:10 +08:00
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<P><B>Restrictions:</B> none
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</P>
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<P><B>Related commands:</B> none
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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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