[CP2K-user] GEOMETRY wrong or EMAX_SPLINE too small

[Mert Sağıroğlugil]

Looks pretty straight forward standard input file.
Please check the temperatures first. Did you give enough time to 
equilibrate before the QMMM MD run ? 

On Friday, January 22, 2021 at 6:10:51 PM UTC+3 Aashish Bhatt wrote:

> Please find the attached input file.
>
> Best Regards
>
> Aashish
>
> On Friday, January 22, 2021 at 8:07:32 PM UTC+5:30 mert... at gmail.com 
> wrote:
>
>> 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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