<div dir="ltr"><div>Hello all,</div><div><br></div><div>As a test I tried a simple MM water box simulation (files attached here). When the thermostat settings are:</div><div><br></div><div>     &THERMOSTAT<br>       REGION MASSIVE<br>!       REGION GLOBAL<br>       TYPE  AD_LANGEVIN<br>       &AD_LANGEVIN<br>         TIMECON_LANGEVIN     100<br>         TIMECON_NH     100<br>       &END AD_LANGEVIN<br>     &END THERMOSTAT<br></div><div><br></div><div>(MM.inp)</div><div><br></div><div>I can run the simulation. However when I change the REGION MASSIVE to REGION GLOBAL I receive the error:</div><div><br></div><div>*******************************************************************************<br> *   ___                                                                       *<br> *  /   \                                                                      *<br> * [ABORT]                                                                     *<br> *  \___/            Potential energy is an abnormal value (NaN/Inf).          *<br> *    |                                                                        *<br> *  O/|                                                                        *<br> * /| |                                                                        *<br> * / \                                                 force_env_methods.F:353 *<br> *******************************************************************************<br></div><div> ===== Routine Calling Stack ===== <br><br>            3 velocity_verlet<br>            2 qs_mol_dyn_low<br>            1 CP2K<br><br></div><div>If I use the Nose-Hoover thermostat (MM_v2.inp), the run executed without any errors. So is not possible to set REGION GLOBAL, and hence use fixed atoms with AD_LANGEVIN thermostat?</div><div><br></div><div>Best Regards,</div><div><br></div><div>Mayank<br></div><br>On Sunday, April 26, 2020 at 10:36:20 PM UTC+2, Mayank Dodia wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><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-<wbr>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> *****************************<wbr>******************************<wbr>********************</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> *****************************<wbr>******************************<wbr>********************</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></blockquote></div>