The energy of the whole system in a QMMM simulation

[Matt W]

The line I suggested _is_ the total energy QM + MM + QM-MM

If you set print level medium you should see something like

 QMMM| Evaluating forces on MM atoms due to the:
 QMMM| - QM/MM Coupling computed collocating the Gaussian Potential 
Functions.
 QMMM| QM/MM Nuclear Electrostatic Potential :                     
 -0.210189515
 QMMM| QMMM Total Energy (QM + QMMM electronic + QMMM nuclear):   
-694.056114328
 QMMM| MM energy NOT included in the above term! Check for:  FORCE_EVAL ( 
QMMM )
 QMMM| that includes both QM, QMMM and MM energy terms!

 ENERGY| Total FORCE_EVAL ( QMMM ) energy (a.u.):           
-696.223035107415399

Which gives the energy with and without the MM energy - so you can figure 
out the MM energy.


On Friday, September 8, 2017 at 6:45:52 AM UTC+1, jts2... at gmail.com wrote:
>
> 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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