"val_create_parsing no value was given and there is no default value"

Xijun Wang xi... at cermm.concordia.ca
Mon Mar 18 16:43:37 CET 2013


Hi,

I found the cause. There is no value set for %FORCE_EVAL%DFT%SCF%PRINT%EACH%MD
, due to a typo in the variable of my script.

I was confused by the error information, because I thought it was
something wrong with the MD section.

XJ


On Mon, Mar 18, 2013 at 11:28 AM, Xijun Wang <xi... at cermm.concordia.ca> wrote:
> Hi,
>
> I'm runing a MD simulation, trying to relax the atoms in a unit cell.
> However, cp2k (version 2.3.15) kept giving me the following error:
>
>
> ****************************************************************************
>  *** 11:10:33 ERRORL2 in input_parsing:val_create_parsing no value was    ***
>  *** given and there is no default valuefile:'MD.inp' line:    36 col:    ***
>  *** 1 chunk:'MD'                                                         ***
>  ****************************************************************************
>
>
>  Looking for words in the input similar to the unknown:
>    'No info available yet, we will keep you informed.'
>
>
> Can anybody help me to debug the following input file, since I
> doublechecked and doublechecked, but have no idea what's wrong with my
> input:
>
> &GLOBAL
>   PROJECT Zr7N9_PADE_MD
>   PRINT_LEVEL MEDIUM
>   RUN_TYPE MD
> &END GLOBAL
>
> &MOTION
>   &MD
>     ENSEMBLE NVT
>     STEPS 1000
>     TIMESTEP 0.5
>     TEMPERATURE 20
>     &THERMOSTAT
>       REGION GLOBAL
>       TYPE NOSE
>       &NOSE
>         TIMECON 10
>       &END NOSE
>     &END THERMOSTAT
>   &END MD
>
>   &PRINT
>     &RESTART
>       LOG_PRINT_KEY T
>       &EACH
>         MD 10
>       &END EACH
>       ADD_LAST NUMERIC
>     &END RESTART
>
>     &TRAJECTORY
>       LOG_PRINT_KEY T
>       FORMAT XYZ
>       UNIT angstrom
>       &EACH
>         MD 10
>       &END EACH
>       ADD_LAST NUMERIC
>     &END TRAJECTORY
>
>     &VELOCITIES
>       LOG_PRINT_KEY T
>       FORMAT XYZ
>       UNIT ANGSTROM
>       &EACH
>         MD 10
>       &END EACH
>       ADD_LAST NUMERIC
>     &END VELOCITIES
>
>   &END PRINT
> &END MOTION
>
> &FORCE_EVAL
>
>   METHOD Quickstep
>
>   &DFT
>     BASIS_SET_FILE_NAME /home/apps/Logiciels/CP2K/cp2k//tests/QS/BASIS_MOLOPT
>     POTENTIAL_FILE_NAME /home/apps/Logiciels/CP2K/cp2k//tests/QS/POTENTIAL
>     @IF (  == TRUE )
>       WFN_RESTART_FILE_NAME
>     @ENDIF
>
>     &XC
>       &XC_FUNCTIONAL PADE
>       &END XC_FUNCTIONAL
>     &END XC
>
>     &MGRID
>       CUTOFF 400
>       RELATIVE_CUTOFF 50
>       NGRIDS 4
>     &END MGRID
>
>     &QS
>       METHOD GPW
>       EPS_DEFAULT 1.0E-10
>       EXTRAPOLATION ASPC
>       EXTRAPOLATION_ORDER 3
>     &END QS
>
>     &SCF
>       EPS_SCF 1.0E-6
>       MAX_SCF 100
>       SCF_GUESS atomic
>       ADDED_MOS 50
>       &DIAGONALIZATION T
>         ALGORITHM STANDARD
>       &END
>       &MIXING
>         METHOD BROYDEN_MIXING
>       &END MIXING
>       &SMEAR
>         METHOD FERMI_DIRAC
>         ELECTRONIC_TEMPERATURE [K] 300
>       &END SMEAR
>       &PRINT
>         &RESTART
>           LOG_PRINT_KEY T
>           &EACH
>             QS_SCF 0
>             MD
>           &END EACH
>         &END RESTART
>       &END PRINT
>     &END SCF
>
>     &PRINT
>       &PDOS
>         &EACH
>           QS_SCF 0
>           MD 10
>         &END EACH
>       &END PDOS
>       &MO
>         OCCNUMS T
>         &EACH
>           QS_SCF 0
>           MD 10
>         &END EACH
>       &END MO
>     &END PRINT
>   &END DFT
>   &SUBSYS
>     &CELL
>       ABC  10.5628 3.1248 12.1550
>       ALPHA_BETA_GAMMA 90.00 102.769 90.00
>       MULTIPLE_UNIT_CELL 1 1 1
>     &END CELL
>     &TOPOLOGY
>       COORD_FILE_NAME ../../Zr7N9.cif
>       COORD_FILE_FORMAT CIF
>       MULTIPLE_UNIT_CELL 1 1 1
>     &END
>     &KIND N
>       BASIS_SET DZVP-MOLOPT-SR-GTH
>       POTENTIAL GTH-PADE-q5
>     &END KIND
>     &KIND Zr
>       BASIS_SET DZVP-MOLOPT-SR-GTH
>       POTENTIAL GTH-PADE-q12
>     &END KIND
>     &PRINT
>       &CELL HIGH
>       &END
>       &ATOMIC_COORDINATES HIGH
>       &END
>       &SYMMETRY HIGH
>       &END
>       &TOPOLOGY_INFO
>          CIF_INFO
>       &END
>     &END
>   &END SUBSYS
> &END FORCE_EVAL



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