[CP2K:2614] Re: EACH cannot control how often a property file is printed

[Jun Cheng]

Thanks, Teo.

Jun

On Wed, Mar 3, 2010 at 7:35 PM, Teodoro Laino <teodor... at gmail.com>wrote:

> 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
>>>
>>>
>>
>>
>>
>
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