[CP2K-user] GEOMETRY wrong or EMAX_SPLINE too small

[Aashish Bhatt]

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
>>
>>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20210122/8178f8fc/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: cp2k_ambertools.inp
Type: chemical/x-gamess-input
Size: 6757 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20210122/8178f8fc/attachment.inp>