[CP2K:690] Re: SE QMMM total energy

[Teodoro Laino]

Because what is named "MM KINETIC ENERGY"  in the output file is the  
full kinetic energy (QM+MM)..
The idea behind that is that the "MM KINETIC ENERGY" should show the  
full kinetic energy of the system..
"QM KINETIC ENERGY" includes only the kinetic energy of the QM system.

I will correct the MM into (QM+MM).
Thanks for the bug reporting;-)

Teo

On 5 Feb 2008, at 23:51, Ben Levine wrote:

>
> Hi Teo,
> Thanks for the quick reply.  I double checked, and perhaps I am
> misunderstanding, but I definitely see only the MM kinetic energy.
> I've copied and pasted the *.ener file below, along with the results
> of grep "KINETIC ENERGY water_3.out".  If you run the job and do not
> see the same thing perhaps my code is incorrectly compiled:
>
> #     Step Nr.          Time[fs]        Kin.[a.u.]
> Temp[K]            Pot.[a.u.]        Cons Qty[a.u.]        UsedTime[s]
>          0               0.000         0.007077832
> 298.000000000       -12.809514104       -12.802436272
> 0.000000000
>          1               2.500         0.005420139
> 228.205672863       -12.804431644       -12.799011505
> 0.095200000
>          2               5.000         0.006138792
> 258.463331938       -12.804688607       -12.798549815
> 0.072100000
>          3               7.500         0.007778487
> 327.499874002       -12.808075058       -12.800296571
> 0.073800000
>          4              10.000         0.005819755
> 245.030837176       -12.800384559       -12.794564803
> 0.078000000
>          5              12.500         0.007197011
> 303.017835818       -12.800900046       -12.793703035
> 0.075100000
>          6              15.000         0.009421318
> 396.668471214       -12.804785621       -12.795364303
> 0.077100000
>          7              17.500         0.006764566
> 284.810483243       -12.793108105       -12.786343539
> 0.087400000
>          8              20.000         0.009602296
> 404.288216059       -12.790813569       -12.781211273
> 0.126100000
>          9              22.500         0.013706087
> 577.071318572       -12.798208347       -12.784502260
> 0.078300000
>         10              25.000         0.006822406
> 287.245730917       -12.777369767       -12.770547361
> 0.081400000
>
>  MM INITIAL KINETIC ENERGY[hartree]    =
> 0.707783199322E-02
>  QM INITIAL KINETIC ENERGY[hartree]    =
> 0.263031052446E-02
>  MM KINETIC ENERGY[hartree]   =          0.542013896787E-02
> 0.542013896787E-02
>  QM KINETIC ENERGY[hartree]   =          0.178622768263E-02
> 0.178622768263E-02
>  MM KINETIC ENERGY[hartree]   =          0.613879208008E-02
> 0.577946552398E-02
>  QM KINETIC ENERGY[hartree]   =          0.185833827500E-02
> 0.182228297882E-02
>  MM KINETIC ENERGY[hartree]   =          0.777848686574E-02
> 0.644580597123E-02
>  QM KINETIC ENERGY[hartree]   =          0.363399609372E-02
> 0.242618735045E-02
>  MM KINETIC ENERGY[hartree]   =          0.581975536473E-02
> 0.628929331961E-02
>  QM KINETIC ENERGY[hartree]   =          0.188066442328E-02
> 0.228980661866E-02
>  MM KINETIC ENERGY[hartree]   =          0.719701118412E-02
> 0.647083689251E-02
>  QM KINETIC ENERGY[hartree]   =          0.304735268492E-02
> 0.244131583191E-02
>  MM KINETIC ENERGY[hartree]   =          0.942131810825E-02
> 0.696258376180E-02
>  QM KINETIC ENERGY[hartree]   =          0.545782574388E-02
> 0.294406748390E-02
>  MM KINETIC ENERGY[hartree]   =          0.676456627618E-02
> 0.693429554957E-02
>  QM KINETIC ENERGY[hartree]   =          0.238058749932E-02
> 0.286357034325E-02
>  MM KINETIC ENERGY[hartree]   =          0.960229553726E-02
> 0.726779554803E-02
>  QM KINETIC ENERGY[hartree]   =          0.593258936794E-02
> 0.324719772134E-02
>  MM KINETIC ENERGY[hartree]   =          0.137060867146E-01
> 0.798316123321E-02
>  QM KINETIC ENERGY[hartree]   =          0.940983566764E-02
> 0.393193527093E-02
>  MM KINETIC ENERGY[hartree]   =          0.682240612147E-02
> 0.786708572203E-02
>  QM KINETIC ENERGY[hartree]   =          0.271915374727E-02
> 0.381065711856E-02
>
> Thanks,
> Ben
>
>
> On Feb 5, 5:34 pm, Teodoro Laino <teodor... at gmail.com> wrote:
>> Hi Ben,
>>
>> check better.. the 3rd column contains always the kinetic energy of
>> the full system (QM+MM)..
>> we don't do any difference at that level.. we don't even distinguish
>> if an atom is MM or QM at that level..
>>
>> ciao,
>> Teo
>>
>> On 5 Feb 2008, at 23:18, Ben Levine wrote:
>>
>>
>>
>>> I've found that the kinetic energy column of the .ener file only
>>> contains the MM portion of the kinetic energy.  In addition the  
>>> total
>>> energy is the sum of this energy and the potential energy, but does
>>> not include the QM kinetic energy.  Finally, I've noticed that the
>>> total energy is not conserved even when I add the QM energy in by
>>> hand.  This suggests that I am missing another component of the
>>> energy, or that this job is not conserving energy.  Thanks for your
>>> help!
> >