The energy of the whole system in a QMMM simulation

[Matt W]

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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