<div dir="ltr"><div>Dear All</div><div><br></div><div>I am facing this error while running QM/MM simulation in cp2k. Please help me out.</div><div><br></div><div><br> ENERGY| Total FORCE_EVAL ( QMMM ) energy (a.u.):           2276.096841407845204<br><br><br> *******************************************************************************<br> ENSEMBLE TYPE                =                                              NVT<br> STEP NUMBER                  =                                                2<br> TIME [fs]                    =                                         1.000000<br> CONSERVED QUANTITY [hartree] =                                              NaN<br><br>                                              INSTANTANEOUS             AVERAGES<br> CPU TIME [s]                 =                        8.17                77.31<br> ENERGY DRIFT PER ATOM [K]    =                         NaN                  NaN<br> POTENTIAL ENERGY[hartree]    =          0.227609684141E+04   0.169212678248E+04<br> TOTAL KINETIC ENERGY[hartree]=                         NaN                  NaN<br> QM KINETIC ENERGY[hartree]   =                         NaN                  NaN<br> TOTAL TEMPERATURE[K]         =                         NaN                  NaN<br> QM TEMPERATURE[K]            =                         NaN                  NaN<br> PRESSURE [bar]               =                         NaN                  NaN<br> *******************************************************************************<br><br><br>  Translating the system in order to center the QM fragment in the QM box.<br>ip, j, pos, lat_pos      1     1         NaN         NaN         NaN         NaN<br><br> *******************************************************************************<br> *   ___                                                                       *<br> *  /   \                                                                      *<br> * [ABORT]                                                                     *<br> *  \___/   QM/MM QM atoms must be fully contained in the same image of the QM *<br> *    |                box - No wrapping of coordinates is allowed!            *<br> *  O/|                                                                        *<br> * /| |                                                                        *<br> * / \                                                        qmmm_force.F:141 *<br> *******************************************************************************<br><br><br> ===== Routine Calling Stack ===== <br><br>            3 velocity_verlet<br>            2 qs_mol_dyn_low<br>            1 CP2K<br><br></div></div>