[CP2K-user] [CP2K:19860] PROJECT-RESTART.kp error during cell optimization

[Maxime Hodée]

Dear CP2K community,
I am still learning this code, so I apologize if this is a naive question.
Recently I have an odd issue during cell parameter optimization.

The calculation runs just fine for several geometrical optimization step, 
and at one point the calculation just crashes stating :

An error occurred opening the file 'PROJECT-RESTART.kp' (UNIT = 1, IOSTAT = 
116). Cannot open file 'PROJECT-RESTART.kp': Stale file handle.

I am suspecting that it does not come from CP2K but rather the machine the 
calculation is running on, but I am not sure of that

Here is a copy of my input file

&GLOBAL
  PRINT_LEVEL LOW
  WALLTIME 259000
  EXTENDED_FFT_LENGTHS .TRUE.
  RUN_TYPE CELL_OPT
&END GLOBAL
&MOTION
  &CELL_OPT
    KEEP_SYMMETRY FALSE
    KEEP_ANGLES FALSE
    MAX_FORCE 0.0001
    STEP_START_VAL 0
    RMS_DR 0.005
    PRESSURE_TOLERANCE 100
    RMS_FORCE 0.0001
    OPTIMIZER BFGS
    MAX_ITER 300
    MAX_DR 0.01
    TYPE DIRECT_CELL_OPT
    EXTERNAL_PRESSURE 0
    &BFGS
      TRUST_RADIUS 0.1
    &END BFGS
  &END CELL_OPT
  &PRINT
    &RESTART_HISTORY
      &EACH
        CELL_OPT 1
      &END EACH
    &END RESTART_HISTORY
    &TRAJECTORY
      FORMAT PDB
    &END TRAJECTORY
  &END PRINT
&END MOTION
&FORCE_EVAL
  METHOD Quickstep
  STRESS_TENSOR ANALYTICAL
  &PRINT
    &STRESS_TENSOR ON
    &END STRESS_TENSOR
    &FORCES ON
    &END FORCES
  &END PRINT
  &SUBSYS
    &CELL
      ABC 11.436 5.698 10.582
      PERIODIC XYZ
      SYMMETRY NONE
      ALPHA_BETA_GAMMA 91.61 129.59 96.70
      MULTIPLE_UNIT_CELL 1 1 1
    &END CELL
    &TOPOLOGY
    MULTIPLE_UNIT_CELL 1 1 1
    COORD_FILE_FORMAT PDB
    COORD_FILE_NAME input.pdb
    &END TOPOLOGY
    &KIND H
      POTENTIAL GTH-PBE
      BASIS_SET DZVP-MOLOPT-PBE-GTH-q1
    &END KIND
    &KIND C
      POTENTIAL GTH-PBE
      BASIS_SET DZVP-MOLOPT-PBE-GTH-q4
    &END KIND
  &END SUBSYS
 &DFT
    POTENTIAL_FILE_NAME GTH_POTENTIALS
    CHARGE 0
    BASIS_SET_FILE_NAME GTH_BASIS_SETS
    BASIS_SET_FILE_NAME BASIS_MOLOPT_UZH
   &MGRID
      REL_CUTOFF 30
      NGRIDS 4
      CUTOFF 400
    &END MGRID
    &QS
      EXTRAPOLATION_ORDER 3
      EXTRAPOLATION ASPC
      EPS_DEFAULT 1e-10
    &END QS
    &XC
      &VDW_POTENTIAL
        POTENTIAL_TYPE PAIR_POTENTIAL
        &PAIR_POTENTIAL
          REFERENCE_FUNCTIONAL PBE
          SCALING 0.0
          R_CUTOFF 10.0
          PARAMETER_FILE_NAME ./dftd3.dat
          TYPE DFTD3
        &END PAIR_POTENTIAL
      &END VDW_POTENTIAL
      &XC_FUNCTIONAL PBE
        &PBE
          PARAMETRIZATION ORIG
        &END PBE
      &END XC_FUNCTIONAL
      &XC_GRID
        USE_FINER_GRID FALSE
        XC_DERIV PW
      &END XC_GRID
    &END XC
    &KPOINTS
      SYMMETRY FALSE
      FULL_GRID .True.
      SCHEME MONKHORST-PACK 4 8 4
    &END KPOINTS
    &POISSON
      PERIODIC XYZ
      POISSON_SOLVER PERIODIC
    &END POISSON
    &SCF
      ADDED_MOS 14
      EPS_SCF 1e-06
      MAX_SCF 400
      SCF_GUESS ATOMIC
      &DIAGONALIZATION .TRUE.
        ALGORITHM STANDARD
      &END DIAGONALIZATION
      &PRINT
        &RESTART
          BACKUP_COPIES 0
        &END RESTART
      &END PRINT
      &MIXING .TRUE.
        METHOD BROYDEN_MIXING
        BETA 1.25
        ALPHA 0.2
        NBUFFER 24
      &END MIXING
      &SMEAR TRUE
        METHOD FERMI_DIRAC
        ELECTRONIC_TEMPERATURE [K] 300
      &END SMEAR
    &END SCF
  &END DFT
&END FORCE_EVAL
                         
Thanks in advance for your help

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