<div dir="ltr">Hi,<div><br></div><div>I was trying to test AD_LANGEVIN thermostat settings for a QM/MM system with fixed MM atoms. So instead of using REGION MASSIVE for the thermostat settings I am using REGION GLOBAL. When I tested this setting with cp2k regtest files in ../cp2k/tests/QMMM/SE/regtest-force-mixing/ (Lysozyme_small_NVT.inp and tyrosine_NVT.inp), I get the error message below for REGION GLOBAL:</div><div><br></div><div><div> *******************************************************************************</div><div> *   ___                                                                       *</div><div> *  /   \                                                                      *</div><div> * [ABORT]                                                                     *</div><div> *  \___/   QM/MM QM atoms must be fully contained in the same image of the QM *</div><div> *    |                box - No wrapping of coordinates is allowed!            *</div><div> *  O/|                                                                        *</div><div> * /| |                                                                        *</div><div> * / \                                                        qmmm_force.F:141 *</div><div> *******************************************************************************</div></div><div><br></div><div>which is does appear for REGION MASSIVE. Similarly if I change the settings to THERMOSTAT CSVR and REGION GLOBAL I do not receive this error. I have checked this with cp2k v. 7.0 (git:d15a9c53f) and 8.0 (git:91d9f7f). Does anyone have any ideas on how to resolve this issue or if I am using incorrect settings?</div><div><br></div><div>Best Regards,</div><div>Mayank </div></div>