[CP2K-user] EXT_RESTART command not working

[sumit agrawal]

Hello everyone,

I am trying to do vibrational analysis for bulk phase system. Initially i
have done massive equilibration of my system for 2000 steps. After that i
want to do global equilibration for 5000 steps. For second one i want to
use PropOx-1.restart file from the the first calculation. For this i have
given additional command in second file as follows:

  &EXT_RESTART
  EXTERNAL_FILE PropOx-1.restart  #  Needs to match project name above
  RESTART_THERMOSTAT .FALSE.
&END

If i use this command calculation is not started.


Here i am attaching the input file and PropOx-1.restart for this run.

Please help me on this.

Thanks
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&FORCE_EVAL
  METHOD Quickstep
  &DFT
    BASIS_SET_FILE_NAME BASIS_MOLOPT
    POTENTIAL_FILE_NAME POTENTIAL

    &MGRID
      CUTOFF 350
      NGRIDS 4
      REL_CUTOFF 40
    &END MGRID

    &QS
      EPS_DEFAULT 1.0E-12
    &END QS
    &SCF
      SCF_GUESS RESTART
      MAX_SCF 15
      &OT
        PRECONDITIONER FULL_KINETIC
        MINIMIZER DIIS
      &END
      EPS_SCF 1.0E-6
      &OUTER_SCF
        MAX_SCF 20
        EPS_SCF 1.0E-6
      &END
      &PRINT
        &RESTART
           &EACH
             MD 0
           &END EACH
        &END
      &END
    &END SCF

    &XC
      &XC_FUNCTIONAL BLYP
      &END XC_FUNCTIONAL
      &XC_GRID
        XC_DERIV NN10_SMOOTH
        XC_SMOOTH_RHO NN10
      &END XC_GRID
      &vdW_POTENTIAL
         DISPERSION_FUNCTIONAL PAIR_POTENTIAL
         &PAIR_POTENTIAL
           TYPE DFTD3
           PARAMETER_FILE_NAME dftd3.dat
           REFERENCE_FUNCTIONAL BLYP
         &END PAIR_POTENTIAL
      &END vdW_POTENTIAL
    &END XC
  &END DFT

  &SUBSYS
    &CELL
      ABC 15.5835 15.5835 15.5835  #  Adapt this
    &END CELL

    &COORD
      @INCLUDE a1.txt              #  Adapt this
    &END COORD

    &KIND C
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-BLYP-q4
    &END KIND

    &KIND H
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-BLYP-q1
    &END KIND

    &KIND O
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-BLYP-q6
    &END KIND

  &END SUBSYS
&END FORCE_EVAL

&GLOBAL
  PROJECT PropOx
  RUN_TYPE MD
  PRINT_LEVEL LOW
  FFTW_PLAN_TYPE EXHAUSTIVE
&END GLOBAL

&MOTION
  &MD
    ENSEMBLE NVT
    STEPS 5000
    TIMESTEP 0.5
    &THERMOSTAT
      TYPE NOSE
      &NOSE
        TIMECON 100.00
      &END NOSE
    &END THERMOSTAT
    TEMPERATURE 300
  &END MD
  &PRINT
    &RESTART
      BACKUP_COPIES 0
      &EACH
        MD 1
      &END EACH
    &END RESTART
    &RESTART_HISTORY
      &EACH
        MD 0
      &END EACH
    &END RESTART_HISTORY
  &END PRINT
&END MOTION

&EXT_RESTART
  EXTERNAL_FILE PropOx-1.restart  #  Needs to match project name above
  RESTART_THERMOSTAT .FALSE.
&END
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