[CP2K-user] [CP2K:21350] "GEOMETRY wrong or EMAX_SPLINE too small!" error in FIST classical MD of water

['Akanksha' via cp2k]

Hello Prof. Hutter,

Thank you for getting back to me. I checked the periodic images for any
overlap, but there wasn't any. However, I realized the error was caused by
missing connectivity information. After adding the .psf file, it worked out
fine.

Thanks again for your help,
Akanksha

On Mon, Mar 31, 2025 at 6:38 AM Jürg Hutter <hutter at chem.uzh.ch> wrote:

> Hi
>
> you most likely have 'overlapping' atoms due to PBC. Please check your
> input coordinates
> for this point.
>
> best
> JH
>
> ________________________________________
> From: 'Akanksha' via cp2k <cp2k at googlegroups.com>
> Sent: Sunday, March 30, 2025 10:44 PM
> To: cp2k
> Subject: [CP2K:21312] "GEOMETRY wrong or EMAX_SPLINE too small!" error in
> FIST classical MD of water
>
> Hello all,
>
> I am trying to run classical MD for a water box on the CP2K 2024.2 version
> using the input file from this exercise:
> https://www.cp2k.org/exercises:2018_ethz_mmm:h2o_md
>
> I kept my input parameters exactly the same. And the calculations went
> through smoothly.
>
> Next, the only difference I made was -
> I put the given coordinates into a separate .xyz file (attached with the
> email) and corrected it as needed into the proper chemical file format.
> Then, I changed the "subsys" section as follows -
>   &SUBSYS
>     &CELL
>       ABC 9.865 9.865 9.865
>     &END CELL
>     &TOPOLOGY
>         COORD_FILE_FORMAT   XYZ
>         COORD_FILE_NAME       ${COORDFILE}
>     &END TOPOLOGY
>   &END SUBSYS
> In this case, the calculation stops immediately, and I get the error -
> "GEOMETRY wrong or EMAX_SPLINE too small!"
>
> I have tried these things but I get the same error every time:
> 1) Used a completely different xyzfile.
> 2) Moved some molecules around so they are not that close in the initial
> geometry
> 3) Increased the value of EMAX_SPLINE to 2.0
>
> I do not understand why exactly the same coordinates would not work in
> different file formats when I haven't changed anything else. Could anyone
> please help me with this?
> Thank you very much!
>
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