GEOMETRY wrong or EMAX_SPLINE too small

[Matt W]

Hi,

I think the problem is actually in your force field. The model that you've 
taken from the test cases, I guess, should be used with rigid water 
molecules - i.e. constraints on the bond angles and lengths. Without them 
the OH bonds just collapse and you get the error you see.

Probably the best thing is for you to make sure you can get a working water 
simulation, there are some in the tests. then adding the MgO shouldn't be 
to hard, at least technically. Though AIMD simulatins will show that water 
dissociates on the MgO surface...

Matt

On Thursday, October 2, 2014 8:15:00 PM UTC+1, Getachew Gizaw wrote:
>
> Dear cp2k experts, 
> I am trying to run MD with cp2k/fist. Unfortunately, I got the error 
> message shown below. I increase the Emax_spline value  to the very big 
> value, but the error is still there. I have double checked the 
> position of atoms in the supercell, noting is wrong. I have uploaded 
> my input-file. Please help me out, I am get stacked. Thank you for 
> your suggestions in advance. 
>  Kind regards, 
> /Getachew 
> ****************************************************************** 
>  *** 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 ===== 
>
>             7 build_neighbor_lists 
>             6 build_fist_neighbor_lists 
>             5 list_control 
>             4 fist_force_control 
>             3 velocity_verlet 
>             2 qs_mol_dyn_low 
>             1 CP2K 
>  CP2K| Abnormal program termination, stopped by process number 43 
>
>
>
> On 10/2/14, Getachew Gizaw <geta... at gmail.com <javascript:>> wrote: 
> > Hi Matt, 
> > Thanks a lot! 
> > 
> > On 10/1/14, Matt W <Matt... at gmail.com <javascript:>> wrote: 
> >> Exponential / r^-6 potential is called Williams in CP2K might do what 
> you 
> >> want. 
> >> 
> >> CP2K_INPUT <http://manual.cp2k.org/trunk/CP2K_INPUT.html> / FORCE_EVAL 
> >> <http://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL.html> / MM 
> >> <http://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/MM.html> / 
> FORCEFIELD 
> >> <http://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/MM/FORCEFIELD.html> 
> / 
> >> NONBONDED 
> >> <
> http://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/MM/FORCEFIELD/NONBONDED.html> 
>
> >>  / WILLIAMS 
> >> <
> http://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/MM/FORCEFIELD/NONBONDED/WILLIAMS.html> 
>
> >> 
> >> What is the history with the Williams (shows ignorance)?? 
> >> 
> >> Matt 
> >> 
> >> On Wednesday, October 1, 2014 10:38:27 AM UTC+1, Getachew Gizaw wrote: 
> >>> 
> >>> 
> >>>  Hi all, 
> >>> I am quit beginner for cp2k and Classical MD world. Does 
> >>> Born-Meyer-Buckingham (BMB) potential implemented in cp2k? I can't 
> find 
> >>> the 
> >>> key word for BMB potential in the manual. 
> >>> 
> >>> Any help? Thanks a lot for your help! 
> >>> 
> >>> 
> >>> /Getachew 
> >>> 
> >> 
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>
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