Dear Matthias, <div><br /></div><div>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:</div><div><br /></div><div>"<span style="background-color: white;"><span style="font-family: Menlo;"><font color="#000000">GEOMETRY wrong or EMAX_SPLINE too small!</font></span><span style="color: rgb(242, 242, 242); font-family: Menlo;"> </span></span>"</div><div><br /></div><div>Maybe is not possible at all to use tip3p for optimizations?</div><div><br /></div><div>Kindly,</div><div><br /></div><div>Vittorio</div><div><br /></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">Il giorno mercoledì 18 ottobre 2023 alle 16:45:14 UTC+2 Vittorio Bariosco ha scritto:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Dear Matthias,<div><br></div><div>Thank you very much for your answer. I will surely try it.</div><div><br></div><div>Best,</div><div><br></div><div>Vittorio<br><br></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:<br></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> <p class="MsoNormal"><span lang="DE-CH" style="font-size:11.0pt">Dear Vittorio<u></u><u></u></span></p> <p class="MsoNormal"><span lang="DE-CH" style="font-size:11.0pt"><u></u> <u></u></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">a CP2K input file for 32 TIP3P water molecules is attached.<u></u><u></u></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">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.<u></u><u></u></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"><u></u> <u></u></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">HTH<u></u><u></u></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"><u></u> <u></u></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">Matthias<u></u><u></u></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"><u></u> <u></u></span></p> <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"> <p class="MsoNormal" style="margin-right:0cm;margin-bottom:12.0pt;margin-left:36.0pt"> <b><span style="font-size:12.0pt;color:black">From: </span></b><span style="font-size:12.0pt;color:black">'Vittorio Bariosco' via cp2k <<a rel="nofollow">cp...@googlegroups.com</a>><br> <b>Date: </b>Tuesday, 17 October 2023 at 17:19<br> <b>To: </b>cp2k <<a rel="nofollow">cp...@googlegroups.com</a>><br> <b>Subject: </b>[CP2K:19377] Optimizing with TIP3P a water cluster model<u></u><u></u></span></p> </div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">Dear CP2K users,<u></u><u></u></span></p> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"><u></u> <u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">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" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=it&q=http://0_tip3p_geom.xyz&source=gmail&ust=1697727295107000&usg=AOvVaw1uUxKrmPR-DSylCaUz0LY0">0_tip3p_geom.xyz</a>) with TIP3P model.<u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"><u></u> <u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">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" rel="nofollow" target="_blank" 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=1697727295107000&usg=AOvVaw3I4wUpsMG8-Tu_nw_CMWkS"> here</a><u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">(see first_tip3p.inp) but I was always getting this error after the Optimization starts:<u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt;color:black;background:white">"</span><span style="font-size:11.0pt;font-family:Menlo;color:black;background:white">WARNING| Particles: 600 598 at distance [au]: 1.82837959 less than: 2.00430963; increase EMAX_SPLINE.</span><span style="font-size:11.0pt"><u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt;font-family:Menlo;color:black;background:white">GEOMETRY wrong or EMAX_SPLINE too small!</span><span style="font-size:11.0pt;color:black">"</span><span style="font-size:11.0pt"><u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"><u></u> <u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"><u></u> <u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"><u></u> <u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"><u></u> <u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt;color:black">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." rel="nofollow" target="_blank" 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=1697727295107000&usg=AOvVaw29GbMPPDD_jBD_G84zCJB1"> link</a>, w</span><span style="font-size:11.0pt">here 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: <u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"><u></u> <u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt;color:black;background:white">"</span><span style="font-size:11.0pt;font-family:Menlo;color:black;background:white">WARNING| Particles: 600 598 at distance [au]: 0.89796367 less than: 0.95400000; increase EMAX_SPLINE.</span><span style="font-size:11.0pt;color:black;background:white">"</span><span style="font-size:11.0pt"><u></u><u></u></span></p> </div> <div> <p style="margin-right:0cm;margin-bottom:0cm;margin-left:36.0pt;font-stretch:normal"> <span style="font-family:Menlo;color:black;background:white">GEOMETRY wrong or EMAX_SPLINE too small! </span><span style="font-family:Menlo"><u></u><u></u></span></p> <p style="margin-right:0cm;margin-bottom:0cm;margin-left:36.0pt;font-stretch:normal"> <span style="font-family:Menlo;color:black;background:white"><br> <br> </span><span style="font-family:Menlo"><u></u><u></u></span></p> <p style="margin-right:0cm;margin-bottom:0cm;margin-left:36.0pt;font-stretch:normal"> 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 <span style="font-family:Menlo;color:black;background:white">&CONSTRAINT &G3X3.</span><u></u><u></u></p> <p style="margin-right:0cm;margin-bottom:0cm;margin-left:36.0pt;font-stretch:normal"> <u></u> <u></u></p> <p style="margin-right:0cm;margin-bottom:0cm;margin-left:36.0pt;font-stretch:normal"> 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:<u></u><u></u></p> <p style="margin-right:0cm;margin-bottom:0cm;margin-left:36.0pt;font-stretch:normal"> <u></u> <u></u></p> <p style="margin-right:0cm;margin-bottom:0cm;margin-left:36.0pt;font-stretch:normal"> "<span style="font-family:Menlo;color:black;background:white"> | Error in constraints setup!</span><u></u><u></u></p> <p style="margin-right:0cm;margin-bottom:0cm;margin-left:36.0pt;font-stretch:normal"> <span style="font-family:Menlo;color:black;background:white"> | A constraint has been defined for a molecule type</span><span style="font-family:Menlo"><u></u><u></u></span></p> <p style="margin-right:0cm;margin-bottom:0cm;margin-left:36.0pt;font-stretch:normal"> <span style="font-family:Menlo;color:black;background:white"> | but the atoms specified in the constraint and the atoms defined for</span><span style="font-family:Menlo"><u></u><u></u></span></p> <p style="margin-right:0cm;margin-bottom:0cm;margin-left:36.0pt;font-stretch:normal"> <span style="font-family:Menlo;color:black;background:white"> | the molecule DO NOT match!</span><span style="font-family:Menlo"><u></u><u></u></span></p> <p style="margin-right:0cm;margin-bottom:0cm;margin-left:36.0pt;font-stretch:normal"> <span style="font-family:Menlo;color:black;background:white"> | This could be very probable due to a wrong connectivity, or an error</span><span style="font-family:Menlo"><u></u><u></u></span></p> <p style="margin-right:0cm;margin-bottom:0cm;margin-left:36.0pt;font-stretch:normal"> <span style="font-family:Menlo;color:black;background:white"> | in the constraint specification in the input file.</span><span style="font-family:Menlo"><u></u><u></u></span></p> <p style="margin-right:0cm;margin-bottom:0cm;margin-left:36.0pt;font-stretch:normal"> <span style="font-family:Menlo;color:black;background:white"> | Please check it carefully!</span>"<u></u><u></u></p> <p style="margin-right:0cm;margin-bottom:0cm;margin-left:36.0pt;font-stretch:normal"> <u></u> <u></u></p> <p style="margin-right:0cm;margin-bottom:0cm;margin-left:36.0pt;font-stretch:normal"> Moreover, I also found in another thread <a href="https://groups.google.com/g/cp2k/c/ld5pmmYUnBk/m/iZte7XZGBwAJ" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=it&q=https://groups.google.com/g/cp2k/c/ld5pmmYUnBk/m/iZte7XZGBwAJ&source=gmail&ust=1697727295107000&usg=AOvVaw0cj04x1IJQGmF-5beELkus">here</a>, that the specified constrained keyword works only for MD runs and not for GEO_OPT or CELL_OPT. <u></u><u></u></p> <p style="margin-right:0cm;margin-bottom:0cm;margin-left:36.0pt;font-stretch:normal"> <u></u> <u></u></p> <p style="margin-right:0cm;margin-bottom:0cm;margin-left:36.0pt;font-stretch:normal"> 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.<u></u><u></u></p> <p style="margin-right:0cm;margin-bottom:0cm;margin-left:36.0pt;font-stretch:normal"> <u></u> <u></u></p> <p style="margin-right:0cm;margin-bottom:0cm;margin-left:36.0pt;font-stretch:normal"> Hope to hear from you.<u></u><u></u></p> <p style="margin-right:0cm;margin-bottom:0cm;margin-left:36.0pt;font-stretch:normal"> <u></u> <u></u></p> <p style="margin-right:0cm;margin-bottom:0cm;margin-left:36.0pt;font-stretch:normal"> Kindly,<u></u><u></u></p> <p style="margin-right:0cm;margin-bottom:0cm;margin-left:36.0pt;font-stretch:normal"> <u></u> <u></u></p> <p style="margin-right:0cm;margin-bottom:0cm;margin-left:36.0pt;font-stretch:normal"> Vittorio<u></u><u></u></p> <p style="margin-right:0cm;margin-bottom:0cm;margin-left:36.0pt;font-stretch:normal"> <span style="font-family:Menlo;color:black;background:white"><br> <br> </span><span style="font-family:Menlo"><u></u><u></u></span></p> <p style="margin-right:0cm;margin-bottom:0cm;margin-left:36.0pt;font-stretch:normal"> <span style="font-family:Menlo;color:black;background:white"><br> <br> </span><span style="font-family:Menlo"><u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"><u></u> <u></u></span></p> </div> </div></div></div></div><div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"><div><div><div><p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">-- <br> You received this message because you are subscribed to the Google Groups "cp2k" group.<br> To unsubscribe from this group and stop receiving emails from it, send an email to <a rel="nofollow">cp2k+uns...@googlegroups.com</a>.<br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/e32370de-519b-4fd3-9176-438ddf027704n%40googlegroups.com?utm_medium=email&utm_source=footer" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=it&q=https://groups.google.com/d/msgid/cp2k/e32370de-519b-4fd3-9176-438ddf027704n%2540googlegroups.com?utm_medium%3Demail%26utm_source%3Dfooter&source=gmail&ust=1697727295107000&usg=AOvVaw3hTeyw8Cn0n0FGYdKJT9eh"> https://groups.google.com/d/msgid/cp2k/e32370de-519b-4fd3-9176-438ddf027704n%40googlegroups.com</a>.<u></u><u></u></span></p> </div> </div> </div> </div> </blockquote></div></blockquote></div> <p></p> -- <br /> You received this message because you are subscribed to the Google Groups "cp2k" group.<br /> To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>.<br /> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/d50f18c7-8abc-4d98-9129-c87c25ee4870n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/d50f18c7-8abc-4d98-9129-c87c25ee4870n%40googlegroups.com</a>.<br />