Problem during vibrational analysis

Matt W mattwa... at gmail.com
Thu Aug 31 10:58:28 CEST 2017


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

On Wednesday, August 30, 2017 at 9:50:20 PM UTC+1, Natalie Schieber wrote:
>
> 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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