[CP2K:1796] molecule falling apart during md run

[Teodoro Laino]

Dear Abu,
I wander if you have a molecule at all ?!
Why is the coordinate section empty?

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Teo

Abu Naser wrote:
> Hi All,
>
> I have been playing around with cp2k. When I run an MD simulation 
> using the following input file- molecule is falling apart.
> I have been wondering where could be problem.
>
> With regard,
>
> Abu
>
> ##############################################################################
> &FORCE_EVAL
>   METHOD Quickstep
>   &DFT
>     &MGRID
>       CUTOFF 300
>     &END MGRID
>     &QS
>     &END QS
>     &SCF
>       SCF_GUESS ATOMIC
>     &END SCF
>     &XC
>       &XC_FUNCTIONAL Pade
>       &END XC_FUNCTIONAL
>     &END XC
>   &END DFT
>   &SUBSYS
>     &CELL
>       ABC 10.0 10.0 10.0
>       UNIT ANGSTROM
>     &END CELL
>     &COORD
>
>     &END COORD
>     &KIND H
>       BASIS_SET DZVP-GTH-PADE
>       POTENTIAL GTH-PADE-q1
>     &END KIND
>     &KIND C
>       BASIS_SET DZVP-GTH-PADE
>       POTENTIAL GTH-PADE-q4
>     &END KIND
>     &KIND P
>       BASIS_SET DZVP-GTH-PADE
>       POTENTIAL GTH-PADE-q5
>     &END KIND
>     &KIND Ni
>       BASIS_SET DZV-GTH-PADE-CONFINED
>       POTENTIAL GTH-PADE-q18
>     &END KIND
>   &END SUBSYS
> &END FORCE_EVAL
> &GLOBAL
>
>   PROJECT hop
>   RUN_TYPE MD
>   PRINT_LEVEL MEDIUM
> &END GLOBAL
> &MOTION
>   &MD
>     ENSEMBLE NVE
>     STEPS 20000
>     TIMESTEP 0.05
>     TEMPERATURE 300.0
>   &END MD
> &END MOTION
>
> ############################################################################
> >