[CP2K-user] [CP2K:16458] Siepmann-Sprik potential in CP2K

Manish Kumar manish.kumar at acads.iiserpune.ac.in
Fri Jan 14 11:09:39 UTC 2022

Dear all, 

I tried to run MD simulation using the example of Siepmann-Sprik potential 
(siepmann_sprik_top.inp and siepmann_sprik_fcc.inp) given in 
cp2k/tests/Fist/regtest-6/ directory. In these examples, there is only one 
water molecule adsorbed on the Pt surface. The calculations got killed 
after a few steps showing the error "*Only one H atom of O atom found*". 
On turning on the "ALLOW_OH_FORMATION" and "ALLOW_O_FORMATION", the 
simulation continued to some more steps and got killed with the error 
message "GEOMETRY wrong or EMAX_SPLINE too small". Increasing 
the EMAX_SPLINE didn't help. 
Visualization of the trajectory reveals that the O-H bond length keeps 
increasing along the trajectory and reaches ~10 Å. The continues increase 
in the O-H bond is also noticed when "ALLOW_OH_FORMATION" and 
"ALLOW_O_FORMATION" are turned off. 

Could you point out why this is happening and how to fix this?
Any help/suggestions will be appreciated. 

PS: I used the temperature 300K instead of 4000K given in the example.

With regards
Manish Kumar
Research Associate

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