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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12705 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2014-11-17 21:06:01 +00:00
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15
doc/change_box.html
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@ -101,6 +101,21 @@ conditions are invoked (see the <A HREF = "boundary.html">boundary</A> command)
which may change simulation box boundaries, and atoms are migrated to
new owning processors.
</P>
<P>IMPORTANT_NOTE: This means that you cannot use the change_box command
to enlarge a shrink-wrapped box, e.g. to make room to insert more
atoms via the <A HREF = "create_atoms.html">create_atoms</A> command, because the
simulation box will be re-shrink-wrapped before the change_box command
completes. Instead you could do something like this, assuming the
simulation box is non-periodic and atoms extend from 0 to 20 in all
dimensions:
</P>
<PRE>change_box all x final -10 20
create_atoms 1 single -5 5 5 # this will fail to insert an atom
</PRE>
<PRE>change_box all x final -10 20 boundary f s s
create_atoms 1 single -5 5 5
change_box boundary s s s # this will work
</PRE>
<P>IMPORTANT NOTE: Unlike the earlier "displace_box" version of this
command, atom remapping is NOT performed by default. This command
allows remapping to be done in a more general way, exactly when you

15
doc/change_box.txt
View File

@ -93,6 +93,21 @@ conditions are invoked (see the "boundary"_boundary.html command)
which may change simulation box boundaries, and atoms are migrated to
new owning processors.
IMPORTANT_NOTE: This means that you cannot use the change_box command
to enlarge a shrink-wrapped box, e.g. to make room to insert more
atoms via the "create_atoms"_create_atoms.html command, because the
simulation box will be re-shrink-wrapped before the change_box command
completes. Instead you could do something like this, assuming the
simulation box is non-periodic and atoms extend from 0 to 20 in all
dimensions:
change_box all x final -10 20
create_atoms 1 single -5 5 5 # this will fail to insert an atom :pre
change_box all x final -10 20 boundary f s s
create_atoms 1 single -5 5 5
change_box boundary s s s # this will work :pre
IMPORTANT NOTE: Unlike the earlier "displace_box" version of this
command, atom remapping is NOT performed by default. This command
allows remapping to be done in a more general way, exactly when you