[CP2K-user] GEOMETRY wrong or EMAX_SPLINE too small

[fa...@gmail.com]

Dear Aashish,

The potential energy reported in the last MD step indicates that your 
system is blowing up: POTENTIAL ENERGY[hartree]    =          
0.591818899590E+03  -0.982542787069E+03 
A positive potential energy is always a bad sign. Your initial 
configuration must be unstable. How did you perform the previous NVT and 
NPT?

Cheers,
Fabian
On Tuesday, 26 January 2021 at 18:42:06 UTC+1 mert... at gmail.com wrote:

> I dont know why all the quantities calculated had been written as NaN, 
> they must have some values. Seems like the biggest problem of all about 
> your md simulation. Just followed the same tutorial and worked pretty fine 
> with the same files they have provided.  Have you used the same files on 
> the tutorial ? 
>
>
> On Monday, January 25, 2021 at 3:31:17 PM UTC+3 Aashish Bhatt wrote:
>
>> 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
>>>>>>
>>>>>>
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