Error ""on runnig CP2k-QMMM

tuf6... at temple.edu tuf6... at temple.edu
Wed Aug 17 16:09:20 UTC 2016


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

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