single output file with defined name

[Nguyen Huu Chuong]

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...@uni-muenster.de
>http://www.uni-muenster.de/Physik.FT/

[nadler]

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 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

nguyen.huu.chuong@uni-muenster.de
>http://www.uni-muenster.de/Physik.FT/

[Nguyen Huu Chuong]

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...@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

> > nguyen.huu.chu...@uni-muenster.de
> > >http://www.uni-muenster.de/Physik.FT/