<div dir="ltr"> Hello CP2K Users, I am running a QMMM simulation and after running 30000 steps I got the following error:. I am also attaching my input file, energy file. Thank you... Regards, vivek Error: Translating the system in order to center the QM fragment in the QM box. ip, j, pos, lat_pos 129 1 -0.00373 31.97555 22.97546 -0.00008 ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ QM/MM QM atoms must be fully contained in the same image of the QM * * | box - No wrapping of coordinates is allowed! * * O/| * * /| | * * / \ qmmm_force.F:144 * ******************************************************************************* ===== Routine Calling Stack ===== 3 velocity_verlet 2 qs_mol_dyn_low 1 CP2K </div>