[CP2K-user] [CP2K:16397] Error message

[Moser Mario]

Hi again,
i have made the modification to my input file but i still get the same 
SIGABRT error.
Do you have an idea what is stopping my run ?
Im really not sure what i could change in the input.

Kind regards,
Mario

Le mardi 14 décembre 2021 à 08:12:42 UTC+1, fabia... at gmail.com a écrit :

> I'm not very familiar with qmmm but I think you need to provide a 
> SUBSYS%CELL section. You only have the QMMM%CELL one.
> On 12.12.2021 13:28, Moser Mario wrote:
>
> Dear Fabian,
> Thank you for your help, i fixed it (with some other issue that came after 
> like in PARMTYPE i had put CHARMM 36 instead of CHM).
> Now when i check the input file with -c i get : SUCCESS, the input could 
> be parsed correctly.
>
> But now when i try to launch my run i get this error (attached with the 
> modified input file).
> Do you have a clue what could cause this problem ? I read that it could be 
> the cutoff but im not sure.
>
> Thanks again for your help.
>
> Mario.
>
>
> Le vendredi 10 décembre 2021 à 20:04:25 UTC+1, fabia... at gmail.com a 
> écrit :
>
>> Hi Mario,
>>
>> The options for ENSEMBLE are either NPT_F or NPT_I for NPT with a 
>> flexible or isotropic cell (see 
>> https://manual.cp2k.org/cp2k-8_2-branch/CP2K_INPUT/MOTION/MD.html#ENSEMBLE). 
>>
>>
>> By the way, you can check the input with the -c option: cp2k.psmp -c 
>> Zn_HIS_ZN.inp
>>
>> Cheers,
>>
>> Fabian
>> On 10.12.2021 19:00, Moser Mario wrote:
>>
>> Hello all,
>> i have set up a QM/MM system with cp2k (i have a big system with a 54 
>> amino acids protein, 4 zinc atoms and H2O as solvent) i selected specific 
>> residues of the protein and the zinc atoms for QM treatment, the rest of 
>> the system should be treated in MM using CHARMM36.
>>
>> When i launch the calculation i get this error (attached).
>> Do you have an idea what could cause this ?
>>
>> Also i read on the cp2k tutorial about chorismate mutase written by Dries 
>> Van Rompaey
>> that we can generate a topology with amber tools with  antechamber and  
>> parmchk.
>> Is there another way of generating the topology  then using amber tools ?
>>
>> Thank you for your time,
>> kind regards.
>>
>> Mario
>>
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