CP2K output files during mixed force evaluations

Jadzia c.gor... at gmail.com
Fri Nov 3 10:24:31 CET 2017


Hi everyone,

when running CP2K some of the output files which are generated I do not 
understand when using mixed force evaluations. 

Because I have enabled the restart files in the &MOTION section, I 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. 
But in addition I am getting every 500th step additional 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 files that it is getting a problem. 

My input file is below, the two specific force evals which are included 
with @include are simple MM (Fist) force evals. 

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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