[CP2K:3306] using REFTRAJ

marcella Iannuzzi marc... at pci.uzh.ch
Mon Jun 20 09:20:15 CEST 2011



Hi Madeleine,

in order to use the REFTRAJ the run_type should be MD.
In the input you sent is ENERGY_FORCE.

Regards
Marcella

On 20 Jun 2011, at 00:47, jadefox337 wrote:

> Dear All,
>
> I am trying to use REFTRAJ to read an already generated trajectory.
> My understanding was that by supplying the trajectory *pos-1.xyz,  the
> new run would take in each conformation from the trajectory and would
> compute the properties requested;  in this case starting from
> conformer 1, every 10th to the last  (10000) - see MOTION/MD/REFTRAJ
> section.  Instead, I only get the  first set of properties and the
> program ends.  I am sure that I have an error in my input file OR I
> made an improper assumption about how REFTRAJ works.
>
> Can someone help ?  I am including here a sample input file.
>
> Thanks much,
>
> Madeleine
> _____________________________
> &GLOBAL
>  PROJECT x_dmd300myh2o
>  PREFERRED_FFT_LIBRARY FFTW
>  RUN_TYPE  ENERGY_FORCE # ENERGY# MD ## GEO_OPT  ##
>  PRINT_LEVEL LOW
> &END GLOBAL
> &FORCE_EVAL
>  METHOD QS
>  &DFT
>      &QS
>        EPS_DEFAULT 1.0E-12
>        EXTRAPOLATION PS
>        EXTRAPOLATION_ORDER 3
>      &END QS
>      CHARGE 0
>      BASIS_SET_FILE_NAME ../../../BASIS_SET
>      POTENTIAL_FILE_NAME ../../../POTENTIAL
> 	  &EXTERNAL_POTENTIAL
> 	      DX 1.00000000E-1     # controls speed of convergence
> 	      ERROR_LIMIT 1.00000000E-12
> 	      FUNCTION X*0.01
> 	      STATIC T      # the only option available
> 	  &END EXTERNAL_POTENTIAL
>      &MGRID
>          CUTOFF 300
>      &END MGRID
>      &POISSON
>          POISSON_SOLVER MT
>          &MT
>               ALPHA 7.0
>               REL_CUTOFF 2.0
>          &END MT
>          PERIODIC NONE #NONE #XY
>       &END POISSON
>       &SCF
>          SCF_GUESS RESTART # ATOMIC # RESTART
>            MAX_SCF 30
>            EPS_SCF 1.0E-6
>            &OT
>                MINIMIZER DIIS
>                PRECONDITIONER FULL_KINETIC
>            &END OT
>            &OUTER_SCF T
>                MAX_SCF 10
>                EPS_SCF 1.0E-6
>            &END OUTER_SCF
>        &END SCF
>        &XC
>            &XC_FUNCTIONAL BLYP
>            &END XC_FUNCTIONAL
>            &XC_GRID
>                XC_SMOOTH_RHO NN10
>                XC_DERIV SPLINE2_SMOOTH
>            &END XC_GRID
>        &END XC
> 	&PRINT
>          &DERIVATIVES
>             COMMON_ITERATION_LEVELS 10000
>              &EACH
>              &END EACH
>             FILENAME ./x_deriv
>          &END DERIVATIVES
> 	  &END PRINT
> 	  &LOCALIZE
> 	    EPS_LOCALIZATION 0.000001
> 	    METHOD JACOBI
> 	  &END LOCALIZE
>   &END DFT
>   &SUBSYS
>        &CELL
>            ABC [angstrom] 12.0 12.0 12.0
>            PERIODIC NONE
>        &END CELL
>        &COORD
>            UNIT angstrom
>             @INCLUDE 'first.xyz'
>        &END COORD
>    &KIND O
>       BASIS_SET DZVP-GTH-BLYP
>      POTENTIAL GTH-BLYP-q6
>    &END KIND
>  &END SUBSYS
> &PRINT
>    &FORCES
>       FILENAME ./x_forces
>       COMMON_ITERATION_LEVELS 10000
>       &EACH
>       &END EACH
>    &END FORCES
>  &END PRINT
> &END FORCE_EVAL
> &MOTION
>    &MD
>        ENSEMBLE REFTRAJ
> 	&REFTRAJ
>           &MSD T
>           &END MSD
>            EVAL_ENERGY_FORCES T
> 	    TRAJ_FILE_NAME dmd300myh2o-pos-1.xyz
> 	    FIRST_SNAPSHOT 1
>            STRIDE 10
> 	    LAST_SNAPSHOT 10000
> 	&END REFTRAJ
>        STEPS 10000
>        &PRINT
>            FORCE_LAST
>        &END PRINT
>    &END MD
> &END MOTION
> &EXT_RESTART
> #  RESTART_FILE_NAME x_dmd300myh2o-1.restart
>   RESTART_COUNTERS  T
>   RESTART_POS  T
>   RESTART_VEL  T
>   RESTART_RANDOMG  T
> &END
>
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