[CP2K-user] 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... at 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

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20181023/4c41ae2a/attachment.htm>