The energy of the whole system in a QMMM simulation

[Jadzia]

I am not sure if the question is really "where the file is" since it will 
most likely be nowhere. And to be honest I don't know how to write a 
similar file for the energies for geo_opt as for MD simulations since only 
in the MD section there seems to be this print option, which might not be 
used during geo_opt (not sure about it). 

But a workaround might be as follows: One can run cp2k with the -o option 
to store the output of the geometry optimization in a file, and then one 
could grep the energy out of that file. 



On Thursday, September 7, 2017 at 5:05:04 PM UTC+2, jts2... at gmail.com 
wrote:
>
> Thanks for your suggestion, which works well in a example in official 
> website, but fails in another case.
>
> I run a GEO_OPT simulation using QMMM method,  the original motion.inc is 
> as follows
> &MOTION
>   &GEO_OPT
>      OPTIMIZER LBFGS
>   &END
>   &CONSTRAINT
>      &FIXED_ATOMS
>      LIST 1..16
>      EXCLUDE_MM .TRUE.
>      EXCLUDE_QM .FALSE.
>      &END FIXED_ATOMS
>   &END CONSTRAINT
> &END MOTION
>
> Then I added the MD section, they became
> &MOTION
>   &GEO_OPT
>      OPTIMIZER LBFGS
>   &END
>   &CONSTRAINT
>      &FIXED_ATOMS
>      LIST 1..16
>      EXCLUDE_MM .TRUE.
>      EXCLUDE_QM .FALSE.
>      &END FIXED_ATOMS
>   &END CONSTRAINT
>   &MD
> &PRINT
> &ENERGY
> FILENAME=total.ener
>  &EACH
>    GEO_OPT 1
>  &END EACH
> &END ENERGY
> &END PRINT
>   &END MD
> &END MOTION
>
> The strange thing is that there wasn't any file named *total.ener* in the 
> current directory. Where is the question ?
> The &EACH section is not correct ?
>
> Expect for your kind reply !
>
>
>
>
> 在 2017年9月7日星期四 UTC+8下午12:13:16，Jadzia写道：
>>
>> Hello,
>>
>> To my understanding if you want to write the total energy to a file for 
>> instance for an MD simulation you need to add a section similar to:
>>
>>  &MOTION
>>    &MD
>>     &PRINT
>>       &ENERGY
>>         FILENAME =cp2k.out.energy
>>           &EACH
>>             MD 10
>>           &END EACH
>>       &END ENERGY
>>     &END PRINT
>>   &END MD
>> &END MOTION
>>
>> In this example the energy of every tenth step is written to the file, 
>> and is independent of the type of force evaluation (MM, QM, QM/MM, ...). 
>>
>> Here is the corresponding section in the manual: 
>> https://manual.cp2k.org/trunk/CP2K_INPUT/MOTION/MD/PRINT/ENERGY/EACH.html
>>
>> Hope this helps,
>> Jadzia
>>
>>
>>
>>
>>
>> On Wednesday, September 6, 2017 at 8:31:10 AM UTC+2, jts2... at gmail.com 
>> wrote:
>>>
>>> Dear researchers and developers,
>>>
>>> I am not so familiar with CP2K. After I run a QMMM simulation of KCl 
>>> just as here: https://www.cp2k.org/exercises:2017_ethz_mmm:qmmm, I want 
>>> to know the energy of the whole system not just the energy of the QM 
>>> region, how to achieve it in the input setting?
>>>
>>> I'll appreciate for your apply !
>>>
>>
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