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rLAMMPS lammps
compute_property_molecule.html
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<HTML>
<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>
</CENTER>
<HR>
<H3>
compute property/molecule command
</H3>
<P><B>
Syntax:
</B>
</P>
<PRE>
compute ID group-ID property/molecule input1 input2 ...
</PRE>
<UL><LI>
ID, group-ID are documented in
<A
HREF =
"compute.html"
>
compute
</A>
command
<LI>
property/molecule = style name of this compute command
<LI>
input = one or more attributes
<PRE>
possible attributes = mol cout
mol = molecule ID
count = # of atoms in molecule
</PRE>
</UL>
<P><B>
Examples:
</B>
</P>
<PRE>
compute 1 all property/molecule mol
</PRE>
<P><B>
Description:
</B>
</P>
<P>
Define a computation that stores the specified attributes as global
data so it can be accessed by other
<A
HREF =
"Section_howto.html#howto_15"
>
output
commands
</A>
and used in conjunction with
other commands that generate per-molecule data, such as
<A
HREF =
"compute_com_molecule.html"
>
compute
com/molecule
</A>
and
<A
HREF =
"compute_msd_molecule.html"
>
compute
msd/molecule
</A>
.
</P>
<P>
The ordering of per-molecule quantities produced by this compute is
consistent with the ordering produced by other compute commands that
generate per-molecule datums. Conceptually, the molecule IDs will be
in ascending order for any molecule with one or more of its atoms in
the specified group.
</P>
<P>
The
<I>
mol
</I>
attribute is the molecule ID. This attribute can be used to
produce molecule IDs as labels for per-molecule datums generated by
other computes or fixes when they are output to a file, e.g. by the
<A
HREF =
"fix_ave_time.html"
>
fix ave/time
</A>
command.
</P>
<P>
The
<I>
count
</I>
attribute is the number of atoms in the molecule.
</P>
<P><B>
Output info:
</B>
</P>
<P>
This compute calculates a global vector or global array depending on
the number of input values. The length of the vector or number of
rows in the array is the number of molecules. If a single input is
specified, a global vector is produced. If two or more inputs are
specified, a global array is produced where the number of columns =
the number of inputs. The vector or array can be accessed by any
command that uses global values from a compute as input. See
<A
HREF =
"Section_howto.html#howto_15"
>
this
section
</A>
for an overview of LAMMPS output
options.
</P>
<P>
The vector or array values will be integers that correspond to the
specified attribute.
</P>
<P><B>
Restrictions:
</B>
none
</P>
<P><B>
Related commands:
</B>
none
</P>
<P><B>
Default:
</B>
none
</P>
</HTML>
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