[CP2K-user] CPASSERT failed in QMMM

[Chunli Yan]

Hi, All,

I am currently running QMMM, after running around 1ps, I got an error:

Electronic density on regular grids:       -437.0000000690       
-0.0000000690

  Core density on regular grids:              436.9999999728       
-0.0000000272

  Total charge density on r-space grids:       -0.0000000963

  Total charge density g-space grids:          -0.0000000963


  Overlap energy of the core charge distribution:               
0.00002152846239

  Self energy of the core charge distribution:              
-1730.36459855422800

  Core Hamiltonian energy:                                    
521.84418091843054

  Hartree energy:                                             
708.65108722044795

  Exchange-correlation energy:                               
-198.54630450207407

  QM/MM Electrostatic energy:                                 
-19.29776753486263


  Total energy:                                              
-717.71338092382382


  outer SCF iter =    1 RMS gradient =   0.18E-05 energy =       
-717.7133809238

  outer SCF loop converged in   1 iterations or   11 steps



  Integrated absolute spin density  :                               
1.1166515031

  Ideal and single determinant S**2 :                    0.750000       
0.752087


 ENERGY| Total FORCE_EVAL ( QMMM ) energy [a.u.]:           
6903.310922085796847


 MD| 
***************************************************************************

 MD| Step number                                                           
    1

 MD| Time [fs]                                                          
0.500000

 MD| Conserved quantity [hartree]                             
0.514166670993E+08

 MD| 
---------------------------------------------------------------------------

 MD|                                          Instantaneous             
Averages

 MD| CPU time per MD step [s]                     52.476677            
52.476677

 MD| Energy drift per atom [K]           0.346973799132E+09   
0.000000000000E+00

 MD| Potential energy [hartree]          0.690331092209E+04   
0.690331092209E+04

 MD| Total kinetic energy [hartree]      0.182115749305E+08   
0.182115749305E+08

 MD| QM kinetic energy [hartree]         0.194162984435E+00   
0.194162984435E+00

 MD| Total temperature [K]                  81935324.620015      
81935324.620015

 MD| QM temperature [K]                          252.311720           
252.311720

 MD| Pressure [bar]                      1.147308181812E+09   
1.147308181812E+09

 MD| Barostat temperature [K]            2.016465655348E+13   
2.016465655348E+13

 MD| Cell volume [bohr^3]                3.113633292687E+06   
3.113633292687E+06

 MD| Cell volume [ang^3]                 4.613928450567E+05   
4.613928450567E+05

 MD| 
---------------------------------------------------------------------------

 MD| Cell lengths [bohr]          1.53354261E+02  1.53501064E+02  
1.32269656E+02

 MD| Cell lengths [ang]           8.11515798E+01  8.12292647E+01  
6.99940873E+01

 MD| Average cell lengths [bohr]  1.53354261E+02  1.53501064E+02  
1.32269656E+02

 MD| Average cell lengths [ang]   8.11515798E+01  8.12292647E+01  
6.99940873E+01

 MD| 
***************************************************************************


 *******************************************************************************

 *   ___                                                                   
    *

 *  /   \                                                                  
    *

 * [ABORT]                                                                 
    *

 *  \___/                             CPASSERT failed                      
    *

 *    |                                                                    
    *

 *  O/|                                                                    
    *

 * /| |                                                                    
    *

 * / \                                            
pw_env/cp_spline_utils.F:210 *

 *******************************************************************************
I checked my structure, I did not find weird conformation.

Did anyone have similar problems?

Thanks
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