The energy of the whole system in a QMMM simulation

[jts2t... at gmail.com]

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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