<br />Shouldn't you pass to each FORCE_EVAL its own coordinates file?<div>See the test cp2k/<span style="color: rgb(0, 0, 0); font-family: Menlo; font-size: 11px;">tests/FE/regtest-1/Solv_alch_chng_simpl.inp</span></div><div><span style="color: rgb(0, 0, 0); font-family: Menlo; font-size: 11px;">In your input it seems that each FORCE_EVAL gets the same coordinate file</span></div><div><font color="#000000" face="Menlo"><span style="caret-color: rgb(0, 0, 0); font-size: 11px;">Kind regards</span></font></div><div><font color="#000000" face="Menlo"><span style="caret-color: rgb(0, 0, 0); font-size: 11px;">Marcella</span></font></div><div><font color="#000000" face="Menlo"><span style="caret-color: rgb(0, 0, 0); font-size: 11px;"><br /></span></font></div><div><span style="color: rgb(0, 0, 0); font-family: Menlo; font-size: 11px;"><br /></span></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Thursday, April 16, 2026 at 2:40:36 PM UTC+2 dstor...@googlemail.com wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><p>Hi Marcella,</p>
<p>Thanks for your response. <br>
<br>
I tried including MULTIPLE_SUBSYS T in the MULTIPLE_FORCE_EVALS section and
unfortunately that gives me the same error as before. <br>
<br>
I have also tried varying the size of my QM region. This system has 4 cations
and 4 cations in it with an overall charge of 0. I’ve tried having my QM region
as;</p>
<p>-<span style="font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;font-size-adjust:none;font-kerning:auto;font-feature-settings:normal;font-stretch:normal;font-size:7pt;line-height:normal;font-family:"Times New Roman"">
</span> - 1 cation
(Charge 1)</p>
<p>-<span style="font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;font-size-adjust:none;font-kerning:auto;font-feature-settings:normal;font-stretch:normal;font-size:7pt;line-height:normal;font-family:"Times New Roman"">
</span> - 1 cation
+ 1 anion (Charge 0)</p>
<p>These unfortunately produce similar errors to above.</p>
<p>Kind regards,<br>Daniel</p><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Wednesday, April 15, 2026 at 5:01:14 PM UTC+1 Marcella Iannuzzi wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Hi <div><br></div><div>I think you need to specify </div><div><a href="https://manual.cp2k.org/trunk/CP2K_INPUT/MULTIPLE_FORCE_EVALS.html#CP2K_INPUT.MULTIPLE_FORCE_EVALS.MULTIPLE_SUBSYS" title="CP2K_INPUT.MULTIPLE_FORCE_EVALS.MULTIPLE_SUBSYS" style="font-family:Lato,proxima-nova,"Helvetica Neue",Arial,sans-serif;font-size:16px;box-sizing:border-box;color:rgb(155,89,182)" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://manual.cp2k.org/trunk/CP2K_INPUT/MULTIPLE_FORCE_EVALS.html%23CP2K_INPUT.MULTIPLE_FORCE_EVALS.MULTIPLE_SUBSYS&source=gmail&ust=1776431161593000&usg=AOvVaw2-6hMCdfS5D6aj5q0zEt8t">MULTIPLE_SUBSYS</a><span style="color:rgb(155,89,182);font-family:Lato,proxima-nova,"Helvetica Neue",Arial,sans-serif;font-size:16px"> T</span></div><div><br></div><div>in <span style="color:rgb(0,0,0);font-family:Menlo;font-size:11px">&MULTIPLE_FORCE_EVALS .. &END</span></div><div><span style="color:rgb(0,0,0);font-family:Menlo;font-size:11px"><br></span></div><div> Kind regards<br></div><div>Marcella</div><div><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Tuesday, April 14, 2026 at 5:27:49 PM UTC+2 <a rel="nofollow">dstor...@googlemail.com</a> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><p>Hi everyone,</p>
<p>To provide some context, I am working with an iridium
organometallic salt, [Ir(PONOP)(H)Me][BAr<sup>F</sup><sub>4</sub>] and my goal
here is to do a QM/MM type calculation where my MM region is treated with xTB.</p>
<p>I have tried my best to piece together an ONIOM input file
from what I’ve seen on the internet but it’s not quite right. I keep getting a
CPASSERT error suggesting that there is an issue with how the fragments are numbered?
I’ve double-checked those and it looks correct to me.</p>
<p>My QM region (Fragment 1) are atoms 406-545</p>
<p>My xTB region (Fragment 2) are atoms 1-405<br>
<br>
Any help with this issue or information on how to correctly construct an ONIOM
input file would be much appreciated. I have attached my attempt and output files below.<br>
<br>
Thanks,</p>
<p>Daniel</p></blockquote></div></blockquote></div></blockquote></div>
<p></p>
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