Follow-up Comment #1, bug #21862 (project relax): Script provided reproduce the setup. Note, the Error column is missing for the data, so an artificial value of 1.0 is set. I can confirm the interatom.define(spin_id1='@N*', spin_id2='@H*', direct_bond=True, pipe=None) takes a very long time. (file #20437) _______________________________________________________ Additional Item Attachment: File name: script.py Size:3 KB _______________________________________________________ Reply to this item at: <http://gna.org/bugs/?21862> _______________________________________________ Message sent via/by Gna! http://gna.org/