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compute_property_atom.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>
</CENTER>
<HR>
<H3>compute property/atom command
</H3>
<P><B>Syntax:</B>
</P>
<PRE>compute ID group-ID property/atom input1 input2 ...
</PRE>
<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
<LI>property/atom = style name of this compute command
<LI>input = one or more atom attributes
<PRE> possible attributes = id, mol, type, mass,
x, y, z, xs, ys, zs, xu, yu, zu, ix, iy, iz,
vx, vy, vz, fx, fy, fz,
q, mux, muy, muz, mu,
radius, omegax, omegay, omegaz,
angmomx, angmomy, angmomz,
shapex,shapey, shapez,
quatw, quati, quatj, quatk, tqx, tqy, tqz,
spin, eradius, ervel, erforce
</PRE>
<PRE> id = atom ID
mol = molecule ID
type = atom type
mass = atom mass
x,y,z = unscaled atom coordinates
xs,ys,zs = scaled atom coordinates
xu,yu,zu = unwrapped atom coordinates
ix,iy,iz = box image that the atom is in
vx,vy,vz = atom velocities
fx,fy,fz = forces on atoms
q = atom charge
mux,muy,muz = orientation of dipole moment of atom
mu = magnitude of dipole moment of atom
radius = radius of spherical particle
omegax,omegay,omegaz = angular velocity of extended particle
angmomx,angmomy,angmomz = angular momentum of extended particle
shapex,shapey,shapez = 3 diameters of ellipsoidal particle
quatw,quati,quatj,quatk = quaternion components for aspherical particles
tqx,tqy,tqz = torque on extended particles
spin = electron spin
eradius = electron radius
ervel = electron radial velocity
erforce = electron radial force
</PRE>
</UL>
<P><B>Examples:</B>
</P>
<PRE>compute 1 all property/atom xs vx fx mux
compute 2 all property/atom type
compute 1 all property/atom ix iy iz
</PRE>
<P><B>Description:</B>
</P>
<P>Define a computation that simply stores atom attributes for each atom
in the group. This is useful so that the values can be used by other
<A HREF = "Section_howto.html#4_15">output commands</A> that take computes as
inputs. See for example, the <A HREF = "compute_reduce.html">compute reduce</A>,
<A HREF = "fix_ave_atom.html">fix ave/atom</A>, <A HREF = "fix_ave_histo.html">fix ave/histo</A>,
<A HREF = "fix_ave_spatial.html">fix ave/spatial</A>, and <A HREF = "variable.html">atom-style
variable</A> commands.
</P>
<P>The list of possible attributes is the same as that used by the <A HREF = "dump.html">dump
custom</A> command, which describes their meaning. Basically,
this list gives your input script access to any per-atom quantity
stored by LAMMPS.
</P>
<P>The values are stored in a per-atom vector or array as
discussed below. Zeroes are stored for atoms not in the specified
group.
</P>
<P><B>Output info:</B>
</P>
<P>This compute calculates a per-atom vector or per-atom array depending
on the number of input values. If a single input is specified, a
per-atom vector is produced. If two or more inputs are specified, a
per-atom array is produced where the number of columns = the number of
inputs. The vector or array can be accessed by any command that uses
per-atom 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 in whatever <A HREF = "units.html">units</A> the
corresponding attribute is in, e.g. velocity units for vx, charge
units for q, etc.
</P>
<P><B>Restrictions:</B> none
</P>
<P><B>Related commands:</B>
</P>
<P><A HREF = "dump.html">dump custom</A>, <A HREF = "compute_reduce.html">compute reduce</A>, <A HREF = "fix_ave_atom.html">fix
ave/atom</A>, <A HREF = "fix_ave_spatial.html">fix ave/spatial</A>
</P>
<P><B>Default:</B> none
</P>
</HTML>

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