[CP2K:5861] GEOMETRY wrong or EMAX_SPLINE too small

[Ralph Koitz]

Hi,

You can get it to run by adding a section in &FORCEFIELD:
&SPLINE
    EMAX_SPLINE 3.0
&END SPLINE

However, starting from the first step, the system basically explodes and
all you get is NaNs.

Could it be that something is wrong in your TIP4P forcefield definition? If
I strip down the system to a single H2O molecule, the simulation runs, but
the 'He' dummy atom immediately flies away from the molecule to the other
side of the box.

Ralph

On Thu, Nov 13, 2014 at 4:02 PM, Chris Lee <ca.l... at gmail.com> wrote:

> Dear CP2K users,
>
> I'm trying to run classical simulations of portlandite and TIP4P water
> however I run into the following error:
>
>  WARNING| Particles:    5341   1919 at distance [au]:     5.11334331 less
> than:      5.93645406; increase EMAX_SPLINE.
>
>
>  ******************************************************************
>  *** ERROR in build_neighbor_lists (MODULE fist_neighbor_lists) ***
>  ******************************************************************
>
>  *** GEOMETRY wrong or EMAX_SPLINE too small! ***
>
>  *** Program stopped at line number 623 of MODULE fist_neighbor_lists ***
>
>  ===== Routine Calling Stack =====
>
>             6 build_neighbor_lists
>             5 build_fist_neighbor_lists
>             4 list_control
>             3 fist_force_control
>             2 qs_mol_dyn_low
>             1 CP2K
>  CP2K| Abnormal program termination, stopped by process number 0
>
>
> From what I can tell the problem seems to be with the water molecules as
> separate calculations on only the portlandite slab in the box work fine,
> but the calculations on only water fail with a similar error. The pdb file
> was created from the output from another molecular dynamics program
> (DLPOLY). Is the error to do with some of the water molecules crossing the
> periodic boundary and is there any way around this? Or will I have to
> solvate the slab making sure that none of the water molecules cross the
> boundary?
>
> I've attached the input files that I've used and the output file produced.
>
> Any help would be greatly appreciated, thank you.
>
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