[CP2K-user] [CP2K:19383] Optimizing with TIP3P a water cluster model

['Vittorio Bariosco' via cp2k]

Dear Matthias, 

I tried with the same input substituting to the MD run a GEO_OPT. However, 
 it gives back again the error at 8th optimization step:

"GEOMETRY wrong or EMAX_SPLINE too small! "

Maybe is not possible at all to use tip3p for optimizations?

Kindly,

Vittorio

Il giorno mercoledì 18 ottobre 2023 alle 16:45:14 UTC+2 Vittorio Bariosco 
ha scritto:

> Dear Matthias,
>
> Thank you very much for your answer. I will surely try it.
>
> Best,
>
> Vittorio
>
> Il giorno mercoledì 18 ottobre 2023 alle 16:39:43 UTC+2 Krack Matthias ha 
> scritto:
>
>> Dear Vittorio
>>
>>  
>>
>> a CP2K input file for 32 TIP3P water molecules is attached.
>>
>> I plan to provide template CP2K inputs for the common 3- and 4-site rigid 
>> and flexible water models in the CP2K data folder soon. I will announce 
>> that here when done.
>>
>>  
>>
>> HTH
>>
>>  
>>
>> Matthias
>>
>>  
>>
>> *From: *'Vittorio Bariosco' via cp2k <cp... at googlegroups.com>
>> *Date: *Tuesday, 17 October 2023 at 17:19
>> *To: *cp2k <cp... at googlegroups.com>
>> *Subject: *[CP2K:19377] Optimizing with TIP3P a water cluster model
>>
>> Dear CP2K users,
>>
>>  
>>
>> I have been through different threads on this forum to understand how to 
>> optimize a cluster of 600 hundred atoms (see 0_tip3p_geom.xyz) with 
>> TIP3P model.
>>
>>  
>>
>> 1)I firstly tried this input taken from the FIST repository on GitHub 
>> here 
>> <https://github.com/cp2k/cp2k/blob/master/tests/Fist/regtest-4/H2O-1.inp>
>>
>> (see first_tip3p.inp) but I was always getting this error after the 
>> Optimization starts:
>>
>> "WARNING| Particles:     600    598 at distance [au]:     1.82837959 
>> less than:      2.00430963; increase EMAX_SPLINE.
>>
>> GEOMETRY wrong or EMAX_SPLINE too small!"
>>
>>  
>>
>>  
>>
>>  
>>
>>  
>>
>> 2)The I moved to the other input reported in the same repository at this 
>> link 
>> <https://github.com/cp2k/cp2k/blob/master/tests/Fist/regtest-4/H2O-32_SPME_fp.inp.>
>> , where more water molecules were included in the initial geometry. In 
>> this case (see second_tip3p.inp),  the optimization starts but at a certain 
>> point it crashes again with a similar error: 
>>
>>  
>>
>> "WARNING| Particles:     600    598 at distance [au]:     0.89796367 
>> less than:      0.95400000; increase EMAX_SPLINE."
>>
>> GEOMETRY wrong or EMAX_SPLINE too small! 
>>
>>
>>
>> At this point I am a little confused on how to proceed. I remembered that 
>> tip3p is a rigid FF and I started to look for constraining options for 
>> intramolecular distances and angles. I found in the same input of the above 
>> the section &CONSTRAINT &G3X3.
>>
>>  
>>
>> 3) Thus, I defined the new input using this constrain that could probably 
>> explains the reason why CP2K was crushing before in this way (see 
>> third_tip3p.inp). However, also this test was unsuccessful with the 
>> following error:
>>
>>  
>>
>> "    |  Error in constraints setup!
>>
>>     |  A constraint has been defined for a molecule type
>>
>>     |   but the atoms specified in the constraint and the atoms defined 
>> for
>>
>>     |   the molecule DO NOT match!
>>
>>     |  This could be very probable due to a wrong connectivity, or an 
>> error
>>
>>     |   in the constraint specification in the input file.
>>
>>     |   Please check it carefully!"
>>
>>  
>>
>> Moreover, I also found in another thread here 
>> <https://groups.google.com/g/cp2k/c/ld5pmmYUnBk/m/iZte7XZGBwAJ>, that 
>> the specified constrained keyword works only for MD runs and not for 
>> GEO_OPT or CELL_OPT. 
>>
>>  
>>
>> At the moment I don't have any clue in how to proceed to obtain a 
>> optimized geometry with tip3p model. For this reason I would like to ask if 
>> anybody have ever optimized with tip3p model, or can help me for setting 
>> the proper input.
>>
>>  
>>
>> Hope to hear from you.
>>
>>  
>>
>> Kindly,
>>
>>  
>>
>> Vittorio
>>
>>
>>
>>
>>
>>  
>>
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>>
>

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