[CP2K:2597] Re: EACH cannot control how often a property file is printed

[Teodoro Laino]

Thank you for providing an input file, Jun.
Problem identified and fixed in the CVS.

Regards,
Teo

Jun wrote:
> Many thanks for the relpy, Teo.
>
> I am sorry for being hasty. I don't have program-developing
> experience, and sometimes thought things naively. Anyway, I tried your
> test input, it indeed works fine. Then, I went back to my previous
> calculations, and problem still presents. Now, I think it is probably
> related to the fact that I am doing MIXED calculations. What I wants
> to get V_HARTREE_CUBE is a sub-QS section. The system I am looking at
> is quite big, but I managed to slightly modify the test inputs in cp2k/
> tests/QS/regtest-dft-vdw-corr, which manifests the same problem. The
> file is uploaded as mixed.tgz.
>
> Cheers,
> Jun
>
> On Feb 24, 4:41 pm, Teodoro Laino <teodor... at gmail.com> wrote:
>   
>> Dear Jun,
>>
>> this bug report is not valid. The print_key V_HARTREE_CUBE works
>> perfectly (see input file in attachment), depending on the value of the
>> proper keyword in the section &EACH.
>> Without an input file,  I would discourage you from reporting anything
>> else next time.
>>
>> Thanks,
>> Teo
>>
>> Jun wrote:
>>     
>>> Hi all,
>>>       
>>> I found this a while ago, but forgot to post it. I wanted to use EACH
>>> to control the frequency that  V_HARTREE_CUBE files are printed along
>>> MD runs. cp2k always prints the file every MD step, which can lead to
>>> an extremely large file for a MD run.
>>>       
>>> Cheers,
>>> Jun
>>>       
>>
>> [inp.inp1K ]
>>
>> &FORCE_EVAL
>>   METHOD Quickstep
>>   &DFT
>>     &MGRID
>>       CUTOFF 200
>>       NGRIDS 4
>>       REL_CUTOFF 20
>>     &END MGRID
>>     &QS
>>       EPS_DEFAULT 1.0E-12
>>       EPS_GVG 1.0E-6
>>       EPS_PGF_ORB 1.0E-6
>>     &END QS
>>     &SCF
>>       EPS_SCF 1.0E-6
>>       MAX_SCF 150
>>       SCF_GUESS atomic
>>     &END SCF
>>     &XC
>>       &XC_FUNCTIONAL Pade
>>       &END XC_FUNCTIONAL
>>     &END XC
>>     &PRINT
>>       &V_HARTREE_CUBE
>>          &EACH
>>            MD 2
>>          &END
>>          LOG_PRINT_KEY
>>       &END
>>     &END
>>   &END DFT
>>   &SUBSYS
>>     &CELL
>>       ABC 6.000 6.000 6.000
>>     &END CELL
>>     &COORD
>>     O   -4.583297689         5.333952476         1.560053386
>>     O   -4.583297689         8.333952476         1.560053386
>>     H   -3.777665523         5.331555748        0.9431994470
>>     H   -5.081559801         4.589889965         1.176941208
>>     H   -3.777665523         8.331555748        0.9431994470
>>     H   -5.081559801         7.589889965         1.176941208
>>     &END COORD
>>     &KIND O
>>       BASIS_SET DZVP-GTH-PADE
>>       POTENTIAL GTH-PADE-q6
>>     &END KIND
>>     &KIND H
>>       BASIS_SET DZVP-GTH-PADE
>>       POTENTIAL GTH-PADE-q1
>>     &END KIND
>>   &END SUBSYS
>> &END FORCE_EVAL
>> &GLOBAL
>>
>>   PROJECT H2O-md
>>   RUN_TYPE MD
>>   PRINT_LEVEL LOW
>> &END GLOBAL
>> &MOTION
>>   &MD
>>     ENSEMBLE NVT
>>     STEPS 5
>>     TIMESTEP 0.5
>>     TEMPERATURE 300.0
>>     &THERMOSTAT
>>       &NOSE
>>         LENGTH 3
>>         YOSHIDA 3
>>         TIMECON 1000.
>>         MTS 2
>>       &END NOSE
>>     &END
>>   &END MD
>> &END MOTION
>>     
>
>