[CP2K-user] QMMM md NVE error GEOMETRY WRONG or EMAX_SPLINE TOO SMALL

[Antonis Evang]

Dear Experts/cp2k users,

I am relatively new to cp2k and I was trying to perform a QMMM simulation 
of water and I am experiencing this error message after a few steps of my 
simulation: GEOMETRY WRONG or EMAX_SPLINE TOO SMALL. I created a Fortran 
program to select the QM atoms and save them in an array in order to copy 
them properly and place them in MM_INDEX input but maybe I am missing 
something. I have performed classical MD and AIMD test runs with the same 
coordinates and it seems that the problem isn't from the topology or 
geometry. I am kind of stack here! Any suggestions would be greatly 
appreciated.

Please find attached the input files and the geometry/topology I use

Thank you in advance!
Best regards,
Antonis
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