[CP2K-user] CPASSERT failed in QMMM

[Chunli Yan]

After CPASSERT failed

===== Routine Calling Stack ===== 


            7 pw_prolongate_s3

            6 qmmm_elec_with_gaussian:spline3Int

            5 qmmm_elec_with_gaussian

            4 qmmm_el_coupling

            3 velocity_verlet

            2 qs_mol_dyn_low

            1 CP2K


On Wednesday, March 3, 2021 at 8:59:02 AM UTC-5 Chunli Yan wrote:

> 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 <(713)%20380-9238>
>
>   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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