Problem during vibrational analysis

Natalie Schieber natalie.... at colorado.edu
Wed Aug 30 22:50:20 CEST 2017


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

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