Dear Matthias,<div> </div><div>Thank you very much for your answer. I will surely try it.</div><div> </div><div>Best,</div><div> </div><div>Vittorio </div><div class="gmail_quote"><div dir="auto" class="gmail_attr">Il giorno mercoledì 18 ottobre 2023 alle 16:39:43 UTC+2 Krack Matthias ha scritto: </div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"> <div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"> <div> 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 <div> <div></div></div></div></div><div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"><div><div><div> <div style="border:none;border-top:solid #b5c4df 1.0pt;padding:3.0pt 0cm 0cm 0cm"> From: 'Vittorio Bariosco' via cp2k <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> Date: Tuesday, 17 October 2023 at 17:19 To: cp2k <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> Subject: [CP2K:19377] Optimizing with TIP3P a water cluster model </div> Dear CP2K users, <div> </div> <div> I have been through different threads on this forum to understand how to optimize a cluster of 600 hundred atoms (see <a href="http://0_tip3p_geom.xyz" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=it&q=http://0_tip3p_geom.xyz&source=gmail&ust=1697726509179000&usg=AOvVaw32Qjrfmj5L_fvnDsRWcCVh">0_tip3p_geom.xyz</a>) with TIP3P model. </div> <div> </div> <div> 1)I firstly tried this input taken from the FIST repository on GitHub <a href="https://github.com/cp2k/cp2k/blob/master/tests/Fist/regtest-4/H2O-1.inp" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=it&q=https://github.com/cp2k/cp2k/blob/master/tests/Fist/regtest-4/H2O-1.inp&source=gmail&ust=1697726509179000&usg=AOvVaw08BnQSUevU3g1nY0lr8syP"> here</a> </div> <div> (see first_tip3p.inp) but I was always getting this error after the Optimization starts: </div> <div> "WARNING| Particles: 600 598 at distance [au]: 1.82837959 less than: 2.00430963; increase EMAX_SPLINE. </div> <div> GEOMETRY wrong or EMAX_SPLINE too small!" </div> <div> </div> <div> </div> <div> </div> <div> </div> <div> 2)The I moved to the other input reported in the same repository at this <a href="https://github.com/cp2k/cp2k/blob/master/tests/Fist/regtest-4/H2O-32_SPME_fp.inp." target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=it&q=https://github.com/cp2k/cp2k/blob/master/tests/Fist/regtest-4/H2O-32_SPME_fp.inp.&source=gmail&ust=1697726509179000&usg=AOvVaw1T4Ac9St8i0tJZfersM6V-"> link</a>, 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: </div> <div> </div> <div> "WARNING| Particles: 600 598 at distance [au]: 0.89796367 less than: 0.95400000; increase EMAX_SPLINE." </div> <div> 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 <a href="https://groups.google.com/g/cp2k/c/ld5pmmYUnBk/m/iZte7XZGBwAJ" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=it&q=https://groups.google.com/g/cp2k/c/ld5pmmYUnBk/m/iZte7XZGBwAJ&source=gmail&ust=1697726509179000&usg=AOvVaw00cbUfL3GB6m3C4wugP3eS">here</a>, 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 </div> <div> </div> </div></div></div></div><div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"><div><div><div>-- You received this message because you are subscribed to the Google Groups "cp2k" group. To unsubscribe from this group and stop receiving emails from it, send an email to <a href data-email-masked rel="nofollow">cp2k+uns...@googlegroups.com</a>. 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