EACH cannot control how often a property file is printed

[Jun]

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