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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 which may change simulation box boundaries, and atoms are migrated to
new owning processors. new owning processors.
</P> </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 <P>IMPORTANT NOTE: Unlike the earlier "displace_box" version of this
command, atom remapping is NOT performed by default. This command command, atom remapping is NOT performed by default. This command
allows remapping to be done in a more general way, exactly when you 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 which may change simulation box boundaries, and atoms are migrated to
new owning processors. 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 IMPORTANT NOTE: Unlike the earlier "displace_box" version of this
command, atom remapping is NOT performed by default. This command command, atom remapping is NOT performed by default. This command
allows remapping to be done in a more general way, exactly when you allows remapping to be done in a more general way, exactly when you