Homec4science
Diffusion lammps (lammm-master) Browse

lammps/doc/compute_property_molecule.html
c2aca3926513lammm-master

Last Change
Raw File

compute_property_molecule.html
View Options

<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#4_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, them 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#4_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>
c4science · Help