CP2K output files during mixed force evaluations

[Jadzia]

Hello again,

closely related to the previous question, CP2K is generating the file 
<project_name>-r-1.out. 

But I don't know yet how to prevent the generation of this file, I have 
tried nearly every print setting in the input files.
As far as I can tell it is only produced during mixed force evaluations, 
but it is getting very large soon. 

Does anyone know how to do this?

Best wishes,
Jadzia


On Friday, November 3, 2017 at 10:24:31 AM UTC+1, Jadzia wrote:
>
> Hi everyone,
>
> when running CP2K with mixed force evaluations some of the output files 
> which are generated I do not understand.
>
> I have enabled the restart files in the &MOTION section, and get two 
> restart files with the filenames:
>
>    - 
> * cp2k.out.restart *
>    - 
> * cp2k.out.restart.bak-1 *
>
> which is exactly how I would like it to be, no problem so far.
>
> The problem is that in addition I am getting every 500th step many more 
> restart files with file names of the form "*cp2k.out-1_<step>.restart", 
> i.e. *
>
>    - *cp2k.out-1_500.restart*
>    - *cp2k.out-1_1000.restart*
>    - *cp2k.out-1_1500.restart*
>    - *...*
>
> But why do I get them, and how can I disable their generation? My folder 
> is filling up so quickly with these files that it is getting a problem. 
>
> My input file is below, the two specific force evaluations which are 
> included with @include are simple MM (Fist) force evaluations. 
>
> Looking forward to hearing from you.
>
> Best wishes,
> Jadzia
>
>
> &GLOBAL
>   PROJECT cp2k.out
>   RUN_TYPE md
>   PRINT_LEVEL medium
> &END global
>
> &MOTION
>   &MD
>     ENSEMBLE NPT_I
>     STEPS 1000000
>     TIMESTEP [fs] 1.0
>     TEMPERATURE [K] 298
>     &BAROSTAT
>       PRESSURE [bar] 1.0
>       TIMECON [fs] 200.0
>     &END BAROSTAT
>     &THERMOSTAT
>       TYPE NOSE
>       REGION molecule
>       &NOSE
>         TIMECON [fs] 200.0
>       &END
>     &END
>   &END MD
>   &PRINT
>     &TRAJECTORY on
>       FORMAT pdb
>       FILENAME =cp2k.out.trajectory.pdb
>       &EACH
>         MD 1000
>       &END EACH
>     &END TRAJECTORY
>     &RESTART
>       ADD_LAST symbolic
>       BACKUP_COPIES 1
>       FILENAME =cp2k.out.restart
>       &EACH
>         MD 1000
>       &END EACH
>     &END RESTART
>   &END PRINT
> &END MOTION
>
> &MULTIPLE_FORCE_EVALS
>   FORCE_EVAL_ORDER 2 3
>   MULTIPLE_SUBSYS true
> &END
>
> &FORCE_EVAL
>   STRESS_TENSOR analytical
>   METHOD mixed
>   &MIXED
>     MIXING_TYPE genmix
>     &GENERIC
>       VARIABLES a b
>       MIXING_FUNCTION a+b
>     &END
>     @include ../../cp2k.in.mapping.single
>   &END
>   &SUBSYS
>     &TOPOLOGY
>       CONNECTIVITY off
>       COORDINATE pdb
>       COORD_FILE_NAME ../../system.lambda_0.000.opt.pdb
>     &END TOPOLOGY
>     &CELL
>       ABC 26.000 26.000 25.000
>     &END CELL
>   &END SUBSYS
> &END FORCE_EVAL
>
> @include cp2k.in.force_eval_1
>
> @include cp2k.in.force_eval_2
>
>
>
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