2011-11-17 02:04:27 +08:00
|
|
|
<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>
|
|
|
|
|
|
2012-02-13 23:55:01 +08:00
|
|
|
<H3>fix append/atoms command
|
2011-11-17 02:04:27 +08:00
|
|
|
</H3>
|
|
|
|
|
<P><B>Syntax:</B>
|
|
|
|
|
</P>
|
2012-02-13 23:55:01 +08:00
|
|
|
<PRE>fix ID group-ID append/atoms face ... keyword value ...
|
2011-11-17 02:04:27 +08:00
|
|
|
</PRE>
|
|
|
|
|
<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command
|
|
|
|
|
|
2012-02-13 23:55:01 +08:00
|
|
|
<LI>append/atoms = style name of this fix command
|
2011-11-17 02:04:27 +08:00
|
|
|
|
|
|
|
|
<LI>face = <I>zhi</I>
|
|
|
|
|
|
|
|
|
|
<LI>zero or more keyword/value pairs may be appended
|
|
|
|
|
|
2013-01-05 08:33:26 +08:00
|
|
|
<LI>keyword = <I>basis</I> or <I>size</I> or <I>freq</I> or <I>temp</I> or <I>random</I> or <I>units</I>
|
2011-11-17 02:04:27 +08:00
|
|
|
|
2013-01-05 08:33:26 +08:00
|
|
|
<PRE> <I>basis</I> values = M itype
|
|
|
|
|
M = which basis atom
|
|
|
|
|
itype = atom type (1-N) to assign to this basis atom
|
|
|
|
|
<I>size</I> args = Lz
|
2011-11-17 02:04:27 +08:00
|
|
|
Lz = z size of lattice region appended in a single event(distance units)
|
|
|
|
|
<I>freq</I> args = freq
|
|
|
|
|
freq = the number of timesteps between append events
|
|
|
|
|
<I>temp</I> args = target damp seed extent
|
2013-11-05 23:55:00 +08:00
|
|
|
target = target temperature for the region between zhi-extent and zhi (temperature units)
|
2011-11-17 02:04:27 +08:00
|
|
|
damp = damping parameter (time units)
|
|
|
|
|
seed = random number seed for langevin kicks
|
|
|
|
|
extent = extent of thermostated region (distance units)
|
|
|
|
|
<I>random</I> args = xmax ymax zmax seed
|
|
|
|
|
<I>xmax</I>, <I>ymax</I>, <I>zmax</I> = maximum displacement in particular direction (distance units)
|
|
|
|
|
<I>seed</I> = random number seed for random displacement
|
|
|
|
|
<I>units</I> value = <I>lattice</I> or <I>box</I>
|
|
|
|
|
<I>lattice</I> = the wall position is defined in lattice units
|
|
|
|
|
<I>box</I> = the wall position is defined in simulation box units
|
|
|
|
|
</PRE>
|
|
|
|
|
|
|
|
|
|
</UL>
|
|
|
|
|
<P><B>Examples:</B>
|
|
|
|
|
</P>
|
2012-02-13 23:55:01 +08:00
|
|
|
<PRE>fix 1 all append/atoms zhi size 5.0 freq 295 units lattice
|
|
|
|
|
fix 4 all append/atoms zhi size 15.0 freq 5 units box
|
|
|
|
|
fix A all append/atoms zhi size 1.0 freq 1000 units lattice
|
2011-11-17 02:04:27 +08:00
|
|
|
</PRE>
|
|
|
|
|
<P><B>Description:</B>
|
|
|
|
|
</P>
|
2012-02-13 23:55:01 +08:00
|
|
|
<P>This fix creates atoms on a lattice, appended on the zhi edge of the
|
|
|
|
|
system box. This can be useful when a shock or wave is propagating
|
|
|
|
|
from zlo. This allows the system to grow with time to accommodate an
|
|
|
|
|
expanding wave. A simulation box must already exist, which is
|
|
|
|
|
typically created via the <A HREF = "create_box.html">create_box</A> command.
|
|
|
|
|
Before using this command, a lattice must also be defined using the
|
|
|
|
|
<A HREF = "lattice.html">lattice</A> command.
|
2011-11-17 02:04:27 +08:00
|
|
|
</P>
|
2012-02-13 23:55:01 +08:00
|
|
|
<P>This fix will automatically freeze atoms on the zhi edge of the
|
|
|
|
|
system, so that overlaps are avoided when new atoms are appended.
|
2011-11-17 02:04:27 +08:00
|
|
|
</P>
|
2013-01-05 08:33:26 +08:00
|
|
|
<P>The <I>basis</I> keyword specifies an atom type that will be assigned to
|
|
|
|
|
specific basis atoms as they are created. See the
|
|
|
|
|
<A HREF = "lattice.html">lattice</A> command for specifics on how basis atoms are
|
|
|
|
|
defined for the unit cell of the lattice. By default, all created
|
|
|
|
|
atoms are assigned type = 1 unless this keyword specifies differently.
|
|
|
|
|
</P>
|
2012-02-13 23:55:01 +08:00
|
|
|
<P>The <I>size</I> keyword defines the size in z of the chunk of material to
|
|
|
|
|
be added.
|
2011-11-17 02:04:27 +08:00
|
|
|
</P>
|
2012-02-13 23:55:01 +08:00
|
|
|
<P>The <I>random</I> keyword will give the atoms random displacements around
|
|
|
|
|
their lattice points to simulate some initial temperature.
|
2011-11-17 02:04:27 +08:00
|
|
|
</P>
|
2012-02-13 23:55:01 +08:00
|
|
|
<P>The <I>temp</I> keyword will cause a region to be thermostated with a
|
|
|
|
|
Langevin thermostat on the zhi boundary. The size of the region is
|
|
|
|
|
measured from zhi and is set with the <I>extent</I> argument.
|
2011-11-17 02:04:27 +08:00
|
|
|
</P>
|
|
|
|
|
<P>The <I>units</I> keyword determines the meaning of the distance units used
|
|
|
|
|
to define a wall position, but only when a numeric constant is used.
|
|
|
|
|
A <I>box</I> value selects standard distance units as defined by the
|
|
|
|
|
<A HREF = "units.html">units</A> command, e.g. Angstroms for units = real or metal.
|
|
|
|
|
A <I>lattice</I> value means the distance units are in lattice spacings.
|
|
|
|
|
The <A HREF = "lattice.html">lattice</A> command must have been previously used to
|
|
|
|
|
define the lattice spacings.
|
|
|
|
|
</P>
|
|
|
|
|
<HR>
|
|
|
|
|
|
|
|
|
|
<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
|
|
|
|
|
</P>
|
|
|
|
|
<P>No information about this fix is written to <A HREF = "restart.html">binary restart
|
|
|
|
|
files</A>. None of the <A HREF = "fix_modify.html">fix_modify</A> options
|
|
|
|
|
are relevant to this fix. No global or per-atom quantities are stored
|
2011-12-14 04:43:36 +08:00
|
|
|
by this fix for access by various <A HREF = "Section_howto.html#howto_15">output
|
|
|
|
|
commands</A>. No parameter of this fix can
|
|
|
|
|
be used with the <I>start/stop</I> keywords of the <A HREF = "run.html">run</A> command.
|
2011-11-17 02:04:27 +08:00
|
|
|
This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>.
|
|
|
|
|
</P>
|
|
|
|
|
<P><B>Restrictions:</B>
|
|
|
|
|
</P>
|
2011-11-17 02:35:55 +08:00
|
|
|
<P>This fix style is part of the SHOCK package. It is only enabled if
|
|
|
|
|
LAMMPS was built with that package. See the <A HREF = "Section_start.html#start_3">Making
|
|
|
|
|
LAMMPS</A> section for more info.
|
|
|
|
|
</P>
|
2012-02-13 23:55:01 +08:00
|
|
|
<P>The boundary on which atoms are added with append/atoms must be
|
|
|
|
|
shrink/minimum. The opposite boundary may be any boundary type other
|
|
|
|
|
than periodic.
|
2011-11-17 02:04:27 +08:00
|
|
|
</P>
|
|
|
|
|
<P><B>Related commands:</B>
|
|
|
|
|
</P>
|
|
|
|
|
<P><A HREF = "fix_wall_piston.html">fix wall/piston</A> command
|
|
|
|
|
</P>
|
2012-02-13 23:55:01 +08:00
|
|
|
<P><B>Default:</B>
|
|
|
|
|
</P>
|
2013-01-05 08:33:26 +08:00
|
|
|
<P>The keyword defaults are size = 0.0, freq = 0, units = lattice. All
|
|
|
|
|
added atoms are of type 1 unless the basis keyword is used.
|
2011-11-17 02:04:27 +08:00
|
|
|
</P>
|
|
|
|
|
</HTML>
|
