IMPORTANT NOTE: Unlike the earlier "displace_box" version of this -command, atom remapping is NOT performed by default. The new command +command, atom remapping is NOT performed by default. This command allows remapping to be done in a more general way, exactly when you specify it (zero or more times) in the sequence of transformations. -Thus if you do not specify the remap keyword, atom coordinates will -not be changed even if the box size/shape changes. This may be the -behavior you desire, but can also cause atoms to be lost. +Thus if you do not use the remap keyword, atom coordinates will not +be changed even if the box size/shape changes. If a uniformly +strained state is desired, the remap keyword should be specified.
IMPORTANT NOTE: It is possible to lose atoms with this command. E.g. by changing the box without remapping the atoms, and having atoms diff --git a/doc/change_box.txt b/doc/change_box.txt index f3861dee15..602d71b0cc 100644 --- a/doc/change_box.txt +++ b/doc/change_box.txt @@ -94,12 +94,12 @@ which may change simulation box boundaries, and atoms are migrated to new owning processors. IMPORTANT NOTE: Unlike the earlier "displace_box" version of this -command, atom remapping is NOT performed by default. The new command +command, atom remapping is NOT performed by default. This command allows remapping to be done in a more general way, exactly when you specify it (zero or more times) in the sequence of transformations. -Thus if you do not specify the {remap} keyword, atom coordinates will -not be changed even if the box size/shape changes. This may be the -behavior you desire, but can also cause atoms to be lost. +Thus if you do not use the {remap} keyword, atom coordinates will not +be changed even if the box size/shape changes. If a uniformly +strained state is desired, the {remap} keyword should be specified. IMPORTANT NOTE: It is possible to lose atoms with this command. E.g. by changing the box without remapping the atoms, and having atoms