atoms lost in deposit simulation


Actually i’m doing a deposition of oxygen on metal substrate. when the moleculles starts to form

i got this error:
ERROR: Lost atoms: original 1071 current 1069 (…/thermo.cpp:398)

the problem is that the molecules formed ( oxid) goes out of the box

how to overcome this error ?


Just trying to absorb some heavy lifting of other mailing list participants.

You’re going to have to give way more information: an input deck, to get any reasonable feedback.