CP2K output files during mixed force evaluations

Jadzia c.gor... at gmail.com
Mon Nov 6 08:12:35 CET 2017


Could it be that it is not possible to deactivate the generation of the 
restart-files every 500th step?
Possibly related CP2K options were missed in the code by accident by the 
developers?

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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