[CP2K-user] [CP2K:19125] Re: Fixed atoms in geometry optimization

[Martin Konôpka]

Dear Dune,

There is no such explicit info in the output file at least with
PRINT_LEVEL  LOW. As for the higher print levels, I do not know. My
practice is just to carefully prepare the input files and then anyway (at
least in first run of a series) to check some picked-up constrained atoms
(or coordinates) if they really keep fixed.

Best
Martin.


st 19. 7. 2023 o 15:30 Dune André <dune.andre at gmail.com> napísal(a):

> Thanks Fabian for your answer.
>
> Another question related to this topic is the following: How does the
> information of the fixed atoms appears in the output file?
> Reading the list of atoms in the .out file, I did not find the info of
> whether atoms were fixed or not.
>
> Regards,
>
> Dune
> Le lundi 17 juillet 2023 à 18:48:25 UTC+2, fabia... at gmail.com a écrit :
>
>> Dear Dune,
>>
>> There is no cap on the number of atoms that can be fixed. But there is a
>> limited number of characters per line that cp2k reads in. So if you list is
>> too long, the last atoms won't be fixed. I don't remember the limit by
>> heart, but in general I don't put more than 200 characters per line, even
>> if it only improves readability.
>> Two hints to help you:
>>  - use .. for consecutive numbers, e.g.
>> LIST 1..10
>>  - LIST can be repeated, e.g.
>> LIST 2..10 12..20
>> LIST 22..30 32..40
>>
>> Cheers,
>> Fabian
>>
>> On Monday, 17 July 2023 at 15:56:36 UTC+2 Dune André wrote:
>>
>>> Dear CP2K  users,
>>>
>>> I would like to run a geometry optimization while keeping all atoms
>>> except hydrogen atoms fixed.
>>>
>>> I used the following sections in the input file with a list of around
>>> 750 atoms:
>>>  &MOTION
>>>    &CONSTRAINT
>>>      &FIXED_ATOMS
>>>        LIST 1 3 4 ...
>>>      &END FIXED_ATOMS
>>>    &END CONSTRAINT
>>>  &END MOTION
>>>
>>> But it seems that just a part of the atoms I gave in the list were
>>> frozen. Is there a maximal number of atoms I can give in the list ; or is
>>> there a specific way to give to cp2k a long list of atoms?
>>>
>>> Besides, how can I check in the output file which atoms have been fixed
>>> or not?
>>>
>>> Thanks for your help,
>>>
>>> Dune
>>>
>>> --
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