Error regarding QM/MM QM atoms must be fully contained in the same image of the QM box - No wrapping of coordinates is allowed

[selvaraj.s...@gmail.com]

Dear All

I am facing this error while running QM/MM simulation in cp2k. Please help me out.

 ENERGY| Total FORCE_EVAL ( QMMM ) energy (a.u.):           2276.096841407845204


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVT
 STEP NUMBER                  =                                                2
 TIME [fs]                    =                                         1.000000
 CONSERVED QUANTITY [hartree] =                                              NaN

                                              INSTANTANEOUS             AVERAGES
 CPU TIME [s]                 =                        8.17                77.31
 ENERGY DRIFT PER ATOM [K]    =                         NaN                  NaN
 POTENTIAL ENERGY[hartree]    =          0.227609684141E+04   0.169212678248E+04
 TOTAL KINETIC ENERGY[hartree]=                         NaN                  NaN
 QM KINETIC ENERGY[hartree]   =                         NaN                  NaN
 TOTAL TEMPERATURE[K]         =                         NaN                  NaN
 QM TEMPERATURE[K]            =                         NaN                  NaN
 PRESSURE [bar]               =                         NaN                  NaN
 *******************************************************************************


  Translating the system in order to center the QM fragment in the QM box.
ip, j, pos, lat_pos      1     1         NaN         NaN         NaN         NaN

 *******************************************************************************
 *   ___                                                                       *
 *  /   \                                                                      *
 * [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:141 *
 *******************************************************************************


 ===== Routine Calling Stack =====

            3 velocity_verlet
            2 qs_mol_dyn_low
            1 CP2K

[Yingchun Zhang]

The QM box should be large enough to contain your QM part during the simulation, if your QM part is part of a crystal, just increase your QM box, if your QM part can diffuse through your simulation, you can set your QM box the same with your MM box or use WALLS, or use ABF-QM/MM