[CP2K-user] GEOMETRY wrong or EMAX_SPLINE too small

[Mert Sağıroğlugil]

You might need to check the last few steps of your simulation's output file 
and look at the QM Temperatures and overall Temperatures. 
If you provide your input file that would also be helpful.

On Friday, January 22, 2021 at 4:57:34 PM UTC+3 Aashish Bhatt wrote:

> Dear Sir/Ma'am
>
> I am trying to run QM/MM simulation but I am getting the following error.
>
>  Translating the system in order to center the QM fragment in the QM box.
>  WARNING| Particles:    1800   1773 at distance [au]:     3.06397331 less 
> than:      3.06774235; increase EMAX_SPLINE.
>  WARNING| Particles:    1800   1774 at distance [au]:     2.74324487 less 
> than:      2.99334167; increase EMAX_SPLINE.
>
>
>  *******************************************************************************
>  *   ___                                                                  
>      *
>  *  /   \                                                                  
>     *
>  * [ABORT]                                                                
>      *
>  *  \___/                GEOMETRY wrong or EMAX_SPLINE too small!          
>     *
>  *    |                                                                    
>     *
>  *  O/|                                                                    
>     *
>  * /| |                                                                    
>     *
>  * / \                                              
>  fist_neighbor_lists.F:607 *
>
>  *******************************************************************************
>
>
>  ===== Routine Calling Stack =====
>
>             7 build_neighbor_lists
>             6 build_fist_neighbor_lists
>             5 list_control
>             4 fist_calc_energy_force
>             3 velocity_verlet
>             2 qs_mol_dyn_low
>             1 CP2K
>
> although I have checked the previous mail regarding this error. I am using 
> the amber force field parameters. I already change the LJ parameter for the 
> water (H1 and H2) molecule and Ser, Thr, Tyr alcoholic(OH) hydrogen atom 
> but I am getting the same error again.
> I am following the link.
> https://www.cp2k.org/howto:biochem_qmmm
>
> Kindly help me or I miss something
>
>
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