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 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 ++
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 +
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 diff --git a/doc/change_box.txt b/doc/change_box.txt index 4dc41b9938..54337fb167 100644 --- a/doc/change_box.txt +++ b/doc/change_box.txt @@ -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