[CP2K:3447] MD doesn't run

[Teodoro Laino]

the bond must be in the PSF (just fix it by hand). CP2K evaluates the bond directly within minimum image convention.
Teo

On Aug 23, 2011, at 12:04 PM, Nikita Vakula wrote:

> Hello Teo!
> Thank you very much for your prompt reply! Yes there should be a bond between them but it is formed only when the unit cell is replicated. And then the thing is: how to set this bond between two atoms which are located in different unit cells? I couldn't find any useful suggestions or variants to realise it? Could you please tell me how to set connection between these atoms?
> Thank you very much in advance,
> Nikita
> 
> 2011/8/23 Teodoro Laino <teodor... at gmail.com>
> 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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