Homec4science
Diffusion lammps (lammm-devel) Browse

lammps/doc/compute_sum_atom.html
ca1c5e172e1flammm-devel

Last Change
Raw File

compute_sum_atom.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 sum/atom command
</H3>
<P><B>Syntax:</B>
</P>
<PRE>compute ID group-ID sum/atom compute-ID1 compute-ID2 ...
</PRE>
<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
<LI>sum/atom = style name of this compute command
<LI>compute-ID1, 2, ... = IDs of computes that calculate per-atom quantities
</UL>
<P><B>Examples:</B>
</P>
<PRE>compute 1 all sum/atom atomKE atomEpair atomEbond
</PRE>
<P><B>Description:</B>
</P>
<P>Define a computation that sums the results of two or more other
computes for each atom in a group. This is useful for summing atom
properties such as pairwise energy, bond energy, kinetic energy, etc.
The resulting values can be accessed by any command that uses per-atom
computes, e.g. the <A HREF = "dump.html">dump custom</A> command or <A HREF = "fix_ave_spatial.html">fix
ave/spatial</A> command or <A HREF = "fix_ave_atom.html">fix
ave/atom</A> command.
</P>
<P>The value of the sum will be 0.0 for atoms not in the specified
compute group.
</P>
<P>The result of this compute depends on the results generated by the
other computes that it invokes. E.g. if the other computes each
generate a scalar value per atom, so will this compute. If the other
computes each generate a vector of values per atom, so will this
compute. In the latter case, all the other computes must generate
per-atom vectors of the same size.
</P>
<P><B>Restrictions:</B> none
</P>
<P><B>Related commands:</B>
</P>
<P><A HREF = "compute_sum.html">compute sum</A>
</P>
<P><B>Default:</B> none
</P>
</HTML>
c4science · Help