[CP2K:9630] Re: CP2K output files during mixed force evaluations

Krack Matthias (PSI) matthia... at psi.ch
Mon Nov 6 09:41:19 CET 2017


Hi Jadzia

Did you try https://manual.cp2k.org/cp2k-5_1-branch/CP2K_INPUT/MOTION/PRINT/RESTART_HISTORY.html

&MOTION
..
&PRINT
  ..
  &RESTART_HISTORY off
  &END RESTART_HISTORY
  ..
&END PRINT
..
&END MOTION

Best regards

Matthias

From: cp... at googlegroups.com [mailto:cp... at googlegroups.com] On Behalf Of Jadzia
Sent: 06 November 2017 08:13
To: cp2k
Subject: [CP2K:9630] Re: CP2K output files during mixed force evaluations

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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