single output file with defined name

Nguyen Huu Chuong nguyen.h... at gmail.com
Fri May 25 11:06:50 CEST 2012


Thank you very much for your answer. I did not even know where was the
manual. Since I wanted to get all the force in one file FILENAME
=work.frc is what I wanted
so I modified my input with

  &PRINT
    &FORCES
       &EACH
          GEO_OPT 1
       &END EACH
      FILENAME =work.frc
      ADD_LAST numeric
    &END FORCES
  &END PRINT

With ./work.frc I would have all step separated in different files.

Thank you again,

Nguyen Huu Chuong

On May 24, 4:13 pm, nadler <rod... at gmx.ch> wrote:
> Hi Nguyen,
>
> First of all, consider to take a look at the files you have obtained.
> Things will get clearer, I suppose. PROJECT-work.frc-1_0.xyz is simply the
> file that contains the forces from the first optimization step. Have a look
> at &GLOBAL&PROJECT_NAME<http://manual.cp2k.org/trunk/CP2K_INPUT/GLOBAL.html#desc_PROJECT_NAME> in
> the manual and check what is the default. Now you will understand where
> these file names come from.
>
> However, you probably want to change this section:
>   &PRINT
>     &FORCES
>       FILENAME work.frc
>       ADD_LAST numeric
>     &END FORCES
>   &END PRINT
>
> to this, including the &EACH section:
>
>   &PRINT
>     &FORCES
>        &EACH
>           GEO_OPT 1
>        &END EACH
>       FILENAME ./work.frc
>       ADD_LAST numeric
>     &END FORCES
>   &END PRINT
>
> This will print the forces for each optimization step which is the default
> and you could leave it away. But later on it gives you some control how
> often a property will be printed out. The "./" before work.frc will
> "protect" this file name from having the projects name added before
> work.frc. Consider also to add a &MOTION&GEO_OPT section as there you can
> specify the convergence criteria for the forces, for instance.
>
> Cheers,
> Roger
>
>
>
>
>
>
>
> On Thursday, May 24, 2012 12:13:15 PM UTC+2, Nguyen Huu Chuong wrote:
>
> > Hello,
> > I am still learning how to use cp2k and I would like to print the
> > forces in a single files with the name "work.frc". However at every
> > run I get lots of small files:
> > PROJECT-1.restart
> > PROJECT-1.restart.bak-1 to PROJECT-1.restart.bak-3
> > PROJECT-BFGS.Hessian
> > PROJECT-RESTART.wfn
> > PROJECT-RESTART.wfn.bak-1 to PROJECT-RESTART.wfn.bak-3
> > PROJECT-pos-1.xyz
> > PROJECT-work.frc-1_0.xyz to PROJECT-work.frc-1_13.xyz
>
> > What is wrong in my input file?
> > &FORCE_EVAL
> >   METHOD Quickstep
> >   &DFT
> >     &MGRID
> >       CUTOFF 300
> >     &END MGRID
> >     &QS
> >       EPS_DEFAULT 1.0E-10
> >     &END QS
> >     &SCF
> >       EPS_SCF 1.0E-6
> >       &MIXING
> >         METHOD DIRECT_P_MIXING
> >         ALPHA 0.4
> >       &END
> >       SCF_GUESS atomic
> >     &END SCF
> >     &XC
> >       &XC_FUNCTIONAL BLYP
> >       &END XC_FUNCTIONAL
> >       &XC_GRID
> >         XC_DERIV SPLINE3_smooth
> >         XC_SMOOTH_RHO SPLINE2
> >       &END XC_GRID
> >     &END XC
> >   &END DFT
> >   &SUBSYS
> >     &CELL
> >       ABC 6.0 6.0 6.0
> >     &END CELL
> >     &COORD
> >    H          0.4981961107       -0.3770945797        1.3666688006
> >    O          0.4999225435        0.6139278384        0.4293782021
> >    H          0.4982568408        1.5974998458        1.3759387319
> >     &END COORD
> >     &KIND H
> >       BASIS_SET DZVP-GTH-BLYP
> >       POTENTIAL GTH-PADE-q1
> >     &END KIND
> >     &KIND O
> >       BASIS_SET DZVP-GTH-BLYP
> >       POTENTIAL GTH-PADE-q6
> >     &END KIND
> >   &END SUBSYS
> >   &PRINT
> >     &FORCES
> >       FILENAME work.frc
> >       ADD_LAST numeric
> >     &END FORCES
> >   &END PRINT
> > &END FORCE_EVAL
> > &GLOBAL
>
> >   RUN_TYPE GEO_OPT
> >   PRINT_LEVEL LOW
> > &END GLOBAL
>
> > Yours,
>
> > Nguyen Huu Chuong
> > Institut für Festkörpertheorie
> > Westfälische Wilhelms-Universität
> > Wilhelm-Klemm-Straße 10, 48149 Münster
> > nguyen.h... at uni-muenster.de
> > >http://www.uni-muenster.de/Physik.FT/


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