[CP2K-user] GEOMETRY wrong or EMAX_SPLINE too small

[Aashish Bhatt]

Dear sir

I have run the complete system in the cp2k. previously it was in NAMD.
I have perform Minimisation, NVT, NPT and then NVT(QM/MM) dynamics . In the 
dynamics i am getting the following error message.
I am also attaching the input file.

Please help me to overcome this issue.  

 *******************************************************************************
 ENSEMBLE TYPE                
=                                              NVT
 STEP NUMBER                  
=                                               59
 TIME [fs]                    =                                        
29.500000
 CONSERVED QUANTITY [hartree] 
=                                              NaN

                                              INSTANTANEOUS             
AVERAGES
 CPU TIME [s]                 =                       43.02                
27.26
 ENERGY DRIFT PER ATOM [K]    =                         
NaN                  NaN
 POTENTIAL ENERGY[hartree]    =          0.591818899590E+03  
-0.982542787069E+03
 TOTAL KINETIC ENERGY[hartree]=                         
NaN                  NaN
 QM KINETIC ENERGY[hartree]   =                         
NaN                  NaN
 TOTAL TEMPERATURE[K]         =                         
NaN                  NaN
 QM TEMPERATURE[K]            =                         
NaN                  NaN
 PRESSURE [bar]               =                         
NaN                  NaN
 *******************************************************************************


  Translating the system in order to center the QM fragment in the QM box.
ip, j, pos, lat_pos      1     1         NaN         NaN         
NaN         NaN

 *******************************************************************************
 *   
___                                                                       *
 *  /   
\                                                                      *
 * 
[ABORT]                                                                     
*
 *  \___/   QM/MM QM atoms must be fully contained in the same image of the 
QM *
 *    |                box - No wrapping of coordinates is 
allowed!            *
 *  
O/|                                                                        *
 * /| 
|                                                                        *
 * / \                                                        
qmmm_force.F:141 *
 *******************************************************************************


On Friday, January 22, 2021 at 11:27:21 PM UTC+5:45 mert... at gmail.com 
wrote:

> 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
>>>>
>>>>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20210125/a35afc2d/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: monitor.inp
Type: chemical/x-gamess-input
Size: 3910 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20210125/a35afc2d/attachment.inp>