[CP2K-user] [CP2K:19379] Optimizing with TIP3P a water cluster model

[Krack Matthias]

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 <cp2k at googlegroups.com>
Date: Tuesday, 17 October 2023 at 17:19
To: cp2k <cp2k 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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