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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9226 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2013-01-04 17:20:04 +00:00
parent 11a5f87d1a
commit fe5de26b23
2 changed files with 30 additions and 24 deletions
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27
doc/fix_external.html
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@ -55,14 +55,10 @@ addforce</A> command works. Note that if <I>Ncall</I> >
<I>Napply</I>, the force values produced by one callback will persist, and
be used multiple times to update atom forces.
</P>
<P>The callback function "foo" will be invoked by the fix as:
<P>The callback function "foo" is invoked by the fix as:
</P>
<PRE>foo(ptr,timestep,nlocal,ids,x,fexternal);
<PRE>foo(void *ptr, bigint timestep, int nlocal, int *ids, double **x, double **fexternal);
</PRE>
<P>which has this prototype:
</P>
<P>void foo(void *, int, int, int *, double **, double **);
</P>
<P>The arguments are as follows:
</P>
<UL><LI>ptr = pointer provided by and simply passed back to external driver
@ -72,6 +68,9 @@ be used multiple times to update atom forces.
<LI>x = coordinates of atoms on this processor
<LI>fexternal = forces to add to atoms on this processor
</UL>
<P>Note that timestep is a "bigint" which is defined in src/lmptype.h,
typically as a 64-bit integer.
</P>
<P>Fexternal are the forces returned by the driver program.
</P>
<P>The fix has a set_callback() method which the external driver can call
@ -88,13 +87,17 @@ code <A HREF = "http://dft.sandia.gov/Quest">Quest</A>.
<P>If mode is <I>pf/array</I> then the fix simply stores force values in an
array. The fix adds these forces to each atom in the group, once
every <I>Napply</I> steps, similar to the way the <A HREF = "fix_addforce.html">fix
addforce</A> command works. It is up to the external
program to set the values in this array to the desired quantities, as
often as desired. For example, the driver program might perform an MD
run in stages of 1000 timesteps each. In between calls to the LAMMPS
<A HREF = "run.html">run</A> command, it could retrieve atom coordinates from
LAMMPS, compute forces, set values in the fix external array, etc.
addforce</A> command works.
</P>
<P>It is up to the external program to set the values in this array to
the desired quantities, as often as desired. For example, the driver
program might perform an MD run in stages of 1000 timesteps each. In
between calls to the LAMMPS <A HREF = "run.html">run</A> command, it could retrieve
atom coordinates from LAMMPS, compute forces, set values in the fix
external array, etc.
</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

27
doc/fix_external.txt
View File

@ -48,13 +48,9 @@ addforce"_fix_addforce.html command works. Note that if {Ncall} >
{Napply}, the force values produced by one callback will persist, and
be used multiple times to update atom forces.
The callback function "foo" will be invoked by the fix as:
The callback function "foo" is invoked by the fix as:
foo(ptr,timestep,nlocal,ids,x,fexternal); :pre
which has this prototype:
void foo(void *, int, int, int *, double **, double **);
foo(void *ptr, bigint timestep, int nlocal, int *ids, double **x, double **fexternal); :pre
The arguments are as follows:
@ -65,6 +61,9 @@ ids = list of atom IDs on this processor
x = coordinates of atoms on this processor
fexternal = forces to add to atoms on this processor :ul
Note that timestep is a "bigint" which is defined in src/lmptype.h,
typically as a 64-bit integer.
Fexternal are the forces returned by the driver program.
The fix has a set_callback() method which the external driver can call
@ -81,12 +80,16 @@ code "Quest"_quest.
If mode is {pf/array} then the fix simply stores force values in an
array. The fix adds these forces to each atom in the group, once
every {Napply} steps, similar to the way the "fix
addforce"_fix_addforce.html command works. It is up to the external
program to set the values in this array to the desired quantities, as
often as desired. For example, the driver program might perform an MD
run in stages of 1000 timesteps each. In between calls to the LAMMPS
"run"_run.html command, it could retrieve atom coordinates from
LAMMPS, compute forces, set values in the fix external array, etc.
addforce"_fix_addforce.html command works.
It is up to the external program to set the values in this array to
the desired quantities, as often as desired. For example, the driver
program might perform an MD run in stages of 1000 timesteps each. In
between calls to the LAMMPS "run"_run.html command, it could retrieve
atom coordinates from LAMMPS, compute forces, set values in the fix
external array, etc.
:line
[Restart, fix_modify, output, run start/stop, minimize info:]