OK,  I solved the problem switching to this other input: https://github.com/cp2k/cp2k/blob/master/tests/Fist/regtest-4/H2O-32_SPME_fp.inp<div><br /></div><div>I assume that the main difference is that the first one reported was parametrized only for one water molecules, while the latter for a larger number of molecules thus taking into account intermolecular interactions between water molecules. </div><div><br /></div><div>Could anyone confirm this hypothesis? Is the latter FF still a tip3p?<br /><br /></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">Il giorno mercoledì 13 settembre 2023 alle 10:42:45 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 CP2K users,<div><br></div><div>I've deeply analyzed all the questions done on this topic reported in this website and other tutorials. However, I was not able to fix the following the problem.</div><div><br></div><div>When i try to run a single point combining the two methods I alwasya end up in this error message:</div><div><br></div><div>"<span style="color:rgb(242,242,242);font-family:Menlo;background-color:rgba(0,0,0,0.85)"> </span><span style="color:rgb(242,242,242);font-family:Menlo;background-color:rgba(0,0,0,0.85)">GEOMETRY wrong or EMAX_SPLINE too small!</span><span style="color:rgb(242,242,242);font-family:Menlo;background-color:rgba(0,0,0,0.85)">     </span>"</div><div><br></div><div>I tried to modify the threeshold and I've checked the structure which seems normal ice water(<a href="http://ice_water.xyz" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=it&q=http://ice_water.xyz&source=gmail&ust=1694680969512000&usg=AOvVaw04OjEj_DbOEGTyif5z20_n">ice_water.xyz</a>)</div><div><br></div><div>So, in order to understand better I did a step back checking only the tip3p part. I followed  the input reported on the 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=1694680969512000&usg=AOvVaw1UU65iisjf87X3RAzNbrSA">https://github.com/cp2k/cp2k/blob/master/tests/Fist/regtest-4/H2O-1.inp</a>) and it runs smoothly. However, when I substitute my system it gives me againg the same error:</div><div><p style="margin:0px;font-stretch:normal;line-height:normal;font-family:Menlo;color:rgb(242,242,242);background-color:rgba(0,0,0,0.85)">GEOMETRY wrong or EMAX_SPLINE too small!<br></p><div><br>Could you give me some hints or suggestions to resolve this problem?</div></div><div><br></div><div>I'm attaching all the files.</div><div><br></div><div>QMMM input --> qm_mm.inp</div><div><br></div><div> TIP3p input --> opt_tip3p.inp</div><div> </div><div>simplified water ice structure --> <span style="color:rgb(242,242,242);font-family:Menlo;background-color:rgba(0,0,0,0.85)"><a href="http://tip4p_grain.xyz" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=it&q=http://tip4p_grain.xyz&source=gmail&ust=1694680969512000&usg=AOvVaw21HoXXBJltzTdvNnVbkOIo">tip4p_grain.xyz</a></span></div></blockquote></div>

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