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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12949 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
pscrozi 2015-01-19 19:38:00 +00:00
parent c919035050
commit 3eab216a55
2 changed files with 31 additions and 7 deletions
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20
doc/fix_atom_swap.html
View File

@ -33,16 +33,19 @@
<LI>zero or more keyword/value pairs may be appended to args
<LI>keyword = <I>region</I>
<LI>keyword = <I>ke</I> or <I>region</I>
<PRE> <I>region</I> value = region-ID
<PRE> <I>ke</I> value = <I>no</I> or <I>yes</I>
<I>no</I> = no conservation of kinetic energy after atom swaps
<I>yes</I> = kinetic energy is conserved after atom swaps
<I>region</I> value = region-ID
region-ID = ID of region to use as a swap volume
</PRE>
</UL>
<P><B>Examples:</B>
</P>
<PRE>fix 2 all atom/swap 1 1 1 2 29494 300.0
<PRE>fix 2 all atom/swap 1 1 1 2 29494 300.0 ke no
fix atom_swap_fix all atom/swap 100 1 5 6 12345 298.0 region my_swap_region
</PRE>
<P><B>Description:</B>
@ -66,6 +69,13 @@ simulation. If a swap produces a poorly equilibrated system, a
smaller-than-usual timestep size may be needed when running such a
simulation.
</P>
<P>The <I>ke</I> keyword can be set to <I>no</I> to turn off kinetic energy
conservation for swaps. The default is <I>yes</I>, which means that swapped
atoms have their velocities scaled by the ratio of the masses of the
swapped atom types. This ensures that the kinetic energy of each atom
is the same after the swap as it was before the swap, even though the
atom masses have changed.
</P>
<P>If the <I>region</I> keyword is not used, all atoms of <I>type_1</I> and
<I>type_2</I> which are in the specified group are candidates for swapping.
If the <I>region</I> keyword is used, swappable atoms must also be in the
@ -172,6 +182,8 @@ LAMMPS</A> section for more info.
<A HREF = "fix_evaporate.html">fix_evaporate</A>, <A HREF = "delete_atoms.html">delete_atoms</A>,
<A HREF = "fix_gcmc.html">fix_gcmc</A>
</P>
<P><B>Default:</B> none
<P><B>Default:</B>
</P>
<P>The option defaults are ke = yes.
</P>
</HTML>

18
doc/fix_atom_swap.txt
View File

@ -21,14 +21,17 @@ type_2 = second atom type to swap :l
seed = random # seed (positive integer) :l
T = scaling temperature of the MC swaps (temperature units) :l
zero or more keyword/value pairs may be appended to args :l
keyword = {region} :l
keyword = {ke} or {region} :l
{ke} value = {no} or {yes}
{no} = no conservation of kinetic energy after atom swaps
{yes} = kinetic energy is conserved after atom swaps
{region} value = region-ID
region-ID = ID of region to use as a swap volume :pre
:ule
[Examples:]
fix 2 all atom/swap 1 1 1 2 29494 300.0
fix 2 all atom/swap 1 1 1 2 29494 300.0 ke no
fix atom_swap_fix all atom/swap 100 1 5 6 12345 298.0 region my_swap_region :pre
[Description:]
@ -52,6 +55,13 @@ simulation. If a swap produces a poorly equilibrated system, a
smaller-than-usual timestep size may be needed when running such a
simulation.
The {ke} keyword can be set to {no} to turn off kinetic energy
conservation for swaps. The default is {yes}, which means that swapped
atoms have their velocities scaled by the ratio of the masses of the
swapped atom types. This ensures that the kinetic energy of each atom
is the same after the swap as it was before the swap, even though the
atom masses have changed.
If the {region} keyword is not used, all atoms of {type_1} and
{type_2} which are in the specified group are candidates for swapping.
If the {region} keyword is used, swappable atoms must also be in the
@ -158,4 +168,6 @@ LAMMPS"_Section_start.html#start_3 section for more info.
"fix_evaporate"_fix_evaporate.html, "delete_atoms"_delete_atoms.html,
"fix_gcmc"_fix_gcmc.html
[Default:] none
[Default:]
The option defaults are ke = yes.