[CP2K:5861] GEOMETRY wrong or EMAX_SPLINE too small

Ralph Koitz ralph... at gmail.com
Thu Nov 13 16:16:40 UTC 2014


You can get it to run by adding a section in &FORCEFIELD:

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.


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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