Problem during vibrational analysis

[Natalie Schieber]

Hello all,

I am attempting to do a vibrational analysis calculation on a benzene crystal. When I run the vibrational analysis calculation I receive the error:

 Trying to move RESTART to RESTART.bak-1.

 rename returned status:           -1

 Problem moving file

after the section of the output file 

 REPLICA| layout of the replica grid, number of groups                       456

 REPLICA| layout of the replica grid, size of each group                       1

 REPLICA| MPI process to grid (group,rank) correspondence:

  (   0 :    0,   0)  (   1 :    1,   0)  (   2 :    2,   0)  (   3 :    3,   0)

  (   4 :    4,   0)  (   5 :    5,   0)  (   6 :    6,   0)  (   7 :    7,   0)

etc. etc. 

Here is my input file:

&GLOBAL

  PRINT_LEVEL                      LOW

 

# PROJECT_NAME   Mutant

  PROJECT_NAME                          BNZ_NMA_p3

  PROGRAM_NAME                          CP2K

  RUN_TYPE                         VIBRATIONAL_ANALYSIS

  #WALLTIME                         252000 

&END GLOBAL

  &VIBRATIONAL_ANALYSIS

     FULLY_PERIODIC T

  &END VIBRATIONAL_ANALYSIS

&FORCE_EVAL

  STRESS_TENSOR   NUMERICAL

  METHOD                           QS

  &DFT

    BASIS_SET_FILE_NAME            ./GTH_BASIS_SETS

    POTENTIAL_FILE_NAME            ./POTENTIAL_DCACP_BLYP

    CHARGE                         0

    LSD   F

    &SCF

      MAX_SCF                      50

      EPS_SCF                      1.0E-8

      SCF_GUESS                    ATOMIC

      &OUTER_SCF

        EPS_SCF                    1.0E-8

        MAX_SCF                    10

      &END OUTER_SCF

      &OT

        PRECONDITIONER             FULL_ALL

        MINIMIZER                  CG

        N_DIIS                     7

      &END OT

      &PRINT

        &RESTART

          ADD_LAST                 NUMERIC 

          &EACH 

            MD                     1

          &END EACH

          FILENAME                 =RESTART

        &END RESTART

        &RESTART_HISTORY           OFF

        &END RESTART_HISTORY

      &END PRINT

    &END SCF

    &QS

      EPS_DEFAULT                  1.0E-10

      EXTRAPOLATION                ASPC

      EXTRAPOLATION_ORDER          2

    &END QS

    &MGRID

      CUTOFF                       280

      COMMENSURATE

    &END MGRID

    &POISSON

      POISSON_SOLVER               PERIODIC

      PERIODIC                     XYZ

    &END POISSON

    &XC

      &VDW_POTENTIAL

POTENTIAL_TYPE  PAIR_POTENTIAL

&PAIR_POTENTIAL

 TYPE DFTD3

 REFERENCE_FUNCTIONAL   PBE

PARAMETER_FILE_NAME ./dftd3.dat

&END PAIR_POTENTIAL

      &END VDW_POTENTIAL

      &XC_GRID

        XC_SMOOTH_RHO              NN10

        XC_DERIV                   NN10_SMOOTH

      &END XC_GRID

      &XC_FUNCTIONAL             PBE

      &END XC_FUNCTIONAL

    &END XC

  &END DFT

  &SUBSYS

    &CELL

      ABC                          4.851   11.085   8.281 #p3

      ANGLES       89.54 97.82 92.0

      #ABC                          9.362 7.264  6.6 #p1

      #ABC                          5.590   11.227    7.386 #p3

      PERIODIC                     XYZ

    &END CELL

    &TOPOLOGY

      COORD_FILE_NAME              ./benzene_p3_4.pdb

      COORD_FILE_FORMAT            PDB

      MOL_CHECK                    T

    &END TOPOLOGY

    @INCLUDE          ./KIND_BASIS_POTENTIAL.inc  

  &END SUBSYS

&END FORCE_EVAL

&EXT_RESTART

 RESTART_FILE_NAME                geoopt.restart

  RESTART_DEFAULT                  T

  RESTART_POS                      T

  RESTART_QMMM                     F

  RESTART_CELL                     T

  RESTART_VEL                      F

  RESTART_CONSTRAINT               F

  RESTART_METADYNAMICS   F

&END EXT_RESTART

IS anyone familiar with this error or see a problem with the input file? Thank you for your help!

Best,

Natalie

[Matt W]

Hi,

the message says there is  problem moving a file.

Try removing the lines in your input where you call your restart file exactly RESTART      

&PRINT

        &RESTART

          ADD_LAST                 NUMERIC 

          &EACH 

            MD                     1

          &END EACH

          FILENAME                 =RESTART

        &END RESTART

        &RESTART_HISTORY           OFF

        &END RESTART_HISTORY

      &END PRINT

It may be that all the replicas are trying to write to / move the same file and this is causing a problem with a locked file. Also check you have disk space / can write to the directory you are running in.

And, please remove the STRESS_TENSOR NUMERIC line. That can never do anything good.

Matt