The energy of the whole system in a QMMM simulation

[jts2t... at gmail.com]

Hi, Matt,
Thanks for your advice! 

I did as you suggest, then I typed in the command 'grep energy *.out'. But 
the results said 

QMMM | MM energy NOT included in the above term! Check for: 
FORCE_EVAL(QMMM) that includes both QM, QMMM and MM energy terms !

So I still didn't get the MM energy message.

As far as my understanding, I should add something else in the &MM section, 
maybe an additional &FORCE_EVAL to output the information of MM region ?
Or there is something important ignored ?

在 2017年9月8日星期五 UTC+8上午4:16:40，Matt W写道：
>
> At each step of a geo_opt run you should see something like
>
> ENERGY| Total FORCE_EVAL ( QMMM ) energy (a.u.):           
> -696.237954025524573
>
> after all the QS output, that gives you the total energy of the system (at 
> least if print_level is medium)
>
> On Thursday, September 7, 2017 at 6:33:03 PM UTC+1, Jadzia wrote:
>>
>> 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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