[CP2K:3445] MD doesn't run

[Teodoro Laino]

Particles 72 and 36 are at approx 1.63 angstrom.
They must be bond-connected and your PSF does not include this bond. Check it!
If there is no bond between them then there are all good reasons to abort the calculation: they would fly in opposite directions in few fs.. (too close!)

Teo

On Aug 23, 2011, at 11:43 AM, Nikita wrote:

> Dear CP2K users and developers,
> I'm trying to do some MD calculations but all my attempts have
> finished with the following error:
> ****************
> WARNING| Particles:      72     36 at distance [au]:     3.08384421
> less than:      4.43366249; increase EMAX_SPLINE.
> *
> *** ERROR in build_neighbor_lists  ***
> *
> *** GEOMETRY wrong or EMAX_SPLINE too small!  ***
> ****************
> I've checked my pdb and it seems to be ok. Particles that were pointed
> out by the program are at the opposite sides of the unit cell. After
> replication this unit cell the distance between these two atoms is
> also ok. This geometry was taken from the dft calculation that had
> ended up normally. Could anybody tell me what's wrong? Input is below.
> 
> Thank you in advance,
> Nikita
> 
> &FORCE_EVAL
>  METHOD FIST
>  &MM
>    &FORCEFIELD
>      PARMTYPE CHM
>      PARM_FILE_NAME ./par_silicates.inp
>      IGNORE_MISSING_CRITICAL_PARAMS .true.
>    &END FORCEFIELD
>    &POISSON
>      &EWALD
>        EWALD_TYPE SPME
> #        ALPHA .44
>        GMAX 60 60 60
>      &END EWALD
>    &END POISSON
>  &END MM
>  &SUBSYS
>    &CELL
>      A   19.65120000    0.00000000    0.00000000
>      B    0.00000000   17.04684000    0.00000000
>      C    0.00000000    0.00000000   30.00000000
>      ALPHA_BETA_GAMMA 90.0 90.0 90.0
>      PERIODIC XY
>    &END CELL
>    &TOPOLOGY
>      CONN_FILE_NAME ./surf1.psf
>      CONNECTIVITY UPSF
>      COORD_FILE_NAME ./surf1.pdb
>      COORDINATE PDB
>    &END TOPOLOGY
>  &END SUBSYS
> &END FORCE_EVAL
> &GLOBAL
>  PRINT_LEVEL medium
>  PROJECT surf_MD
>  RUN_TYPE MD
> &END GLOBAL
> &MOTION
>    &MD
>        ENSEMBLE NVT
>        TEMPERATURE 573.15
>        STEPS 20000
>        TIMESTEP 0.5
> 	 &THERMOSTAT
> 	   &NOSE
> #         LENGTH 3
> #         YOSHIDA 3
> #         TIMECON 100.0
> #         MTS 2
>       	   &END NOSE
> 	 &END
>    &END MD
> &END MOTION
> 
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