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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5273 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2010-11-22 15:58:11 +00:00
parent f94cbbce15
commit 7bfa8bee60
2 changed files with 26 additions and 12 deletions
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19
doc/fix_external.html
View File

@ -24,12 +24,14 @@
</PRE> </PRE>
<P><B>Description:</B> <P><B>Description:</B>
</P> </P>
<P>This fix makes a callback each timestep to an external driver program <P>This fix makes a callback each timestep or minimization iteration to
that is using LAMMPS as a library. This is a way to let another an external driver program that is using LAMMPS as a library. This is
program compute forces on atoms which LAMMPS will include in its a way to let another program compute forces on atoms which LAMMPS will
dynamics performed by the <A HREF = "run.html">run</A> command. include in its dynamics performed by the <A HREF = "run.html">run</A> command or its
iterations performed by the <A HREF = "minimize.html">minimize</A> command
</P> </P>
<P>The callback function "foo" will be invoked every timestep as: <P>The callback function "foo" will be invoked every timestep or
iteration as:
</P> </P>
<PRE>foo(ptr,timestep,nlocal,ids,x,fexternal); <PRE>foo(ptr,timestep,nlocal,ids,x,fexternal);
</PRE> </PRE>
@ -65,7 +67,12 @@ are relevant to this fix. No global or per-atom quantities are stored
by this fix for access by various <A HREF = "Section_howto.html#4_15">output by this fix for access by various <A HREF = "Section_howto.html#4_15">output
commands</A>. No parameter of this fix can be 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. used with the <I>start/stop</I> keywords of the <A HREF = "run.html">run</A> command.
This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>. </P>
<P>The forces due to this fix are imposed during an energy minimization,
invoked by the <A HREF = "minimize.html">minimize</A> command. However, LAMMPS
knows nothing about the energy associated with these forces. So you
should perform the minimization based on a force tolerance, not an
energy tolerance.
</P> </P>
<P><B>Restrictions:</B> none <P><B>Restrictions:</B> none
</P> </P>

19
doc/fix_external.txt
View File

@ -21,12 +21,14 @@ fix 1 all external :pre
[Description:] [Description:]
This fix makes a callback each timestep to an external driver program This fix makes a callback each timestep or minimization iteration to
that is using LAMMPS as a library. This is a way to let another an external driver program that is using LAMMPS as a library. This is
program compute forces on atoms which LAMMPS will include in its a way to let another program compute forces on atoms which LAMMPS will
dynamics performed by the "run"_run.html command. include in its dynamics performed by the "run"_run.html command or its
iterations performed by the "minimize"_minimize.html command
The callback function "foo" will be invoked every timestep as: The callback function "foo" will be invoked every timestep or
iteration as:
foo(ptr,timestep,nlocal,ids,x,fexternal); :pre foo(ptr,timestep,nlocal,ids,x,fexternal); :pre
@ -62,7 +64,12 @@ are relevant to this fix. No global or per-atom quantities are stored
by this fix for access by various "output by this fix for access by various "output
commands"_Section_howto.html#4_15. No parameter of this fix can be commands"_Section_howto.html#4_15. No parameter of this fix can be
used with the {start/stop} keywords of the "run"_run.html command. used with the {start/stop} keywords of the "run"_run.html command.
This fix is not invoked during "energy minimization"_minimize.html.
The forces due to this fix are imposed during an energy minimization,
invoked by the "minimize"_minimize.html command. However, LAMMPS
knows nothing about the energy associated with these forces. So you
should perform the minimization based on a force tolerance, not an
energy tolerance.
[Restrictions:] none [Restrictions:] none