EACH cannot control how often a property file is printed
Jun
chen... at googlemail.com
Thu Feb 25 23:23:39 UTC 2010
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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