<div dir="ltr">Hello Prof. Hutter,<div> </div><div>Thank you for getting back to me. I checked the periodic images for any overlap, but there wasn't any. However, I realized the error was caused by missing connectivity information. After adding the .psf file, it worked out fine. Thanks again for your help,</div><div>Akanksha</div></div> <div class="gmail_quote gmail_quote_container"><div dir="ltr" class="gmail_attr">On Mon, Mar 31, 2025 at 6:38 AM Jürg Hutter <<a href="mailto:hutter@chem.uzh.ch">hutter@chem.uzh.ch</a>> wrote: </div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Hi you most likely have 'overlapping' atoms due to PBC. Please check your input coordinates for this point. best JH ________________________________________ From: 'Akanksha' via cp2k <<a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a>> Sent: Sunday, March 30, 2025 10:44 PM To: cp2k Subject: [CP2K:21312] "GEOMETRY wrong or EMAX_SPLINE too small!" error in FIST classical MD of water Hello all, I am trying to run classical MD for a water box on the CP2K 2024.2 version using the input file from this exercise: <a href="https://www.cp2k.org/exercises:2018_ethz_mmm:h2o_md" rel="noreferrer" target="_blank">https://www.cp2k.org/exercises:2018_ethz_mmm:h2o_md</a> I kept my input parameters exactly the same. And the calculations went through smoothly. Next, the only difference I made was - I put the given coordinates into a separate .xyz file (attached with the email) and corrected it as needed into the proper chemical file format. Then, I changed the "subsys" section as follows - &SUBSYS &CELL ABC 9.865 9.865 9.865 &END CELL &TOPOLOGY COORD_FILE_FORMAT XYZ COORD_FILE_NAME ${COORDFILE} &END TOPOLOGY &END SUBSYS In this case, the calculation stops immediately, and I get the error - "GEOMETRY wrong or EMAX_SPLINE too small!" I have tried these things but I get the same error every time: 1) Used a completely different xyzfile. 2) Moved some molecules around so they are not that close in the initial geometry 3) Increased the value of EMAX_SPLINE to 2.0 I do not understand why exactly the same coordinates would not work in different file formats when I haven't changed anything else. Could anyone please help me with this? Thank you very much! -- 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="mailto:cp2k%2Bunsubscribe@googlegroups.com" target="_blank">cp2k+unsubscribe@googlegroups.com</a><mailto:<a href="mailto:cp2k%2Bunsubscribe@googlegroups.com" target="_blank">cp2k+unsubscribe@googlegroups.com</a>>. To view this discussion visit <a href="https://groups.google.com/d/msgid/cp2k/921969ad-fcd6-46b6-a092-dd8907701737n%40googlegroups.com" rel="noreferrer" target="_blank">https://groups.google.com/d/msgid/cp2k/921969ad-fcd6-46b6-a092-dd8907701737n%40googlegroups.com</a><<a href="https://groups.google.com/d/msgid/cp2k/921969ad-fcd6-46b6-a092-dd8907701737n%40googlegroups.com?utm_medium=email&utm_source=footer" rel="noreferrer" target="_blank">https://groups.google.com/d/msgid/cp2k/921969ad-fcd6-46b6-a092-dd8907701737n%40googlegroups.com?utm_medium=email&utm_source=footer</a>>. -- 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="mailto:cp2k%2Bunsubscribe@googlegroups.com" target="_blank">cp2k+unsubscribe@googlegroups.com</a>. To view this discussion visit <a href="https://groups.google.com/d/msgid/cp2k/ZR0P278MB07599FDA7B4BA06751DE27B49FAD2%40ZR0P278MB0759.CHEP278.PROD.OUTLOOK.COM" rel="noreferrer" target="_blank">https://groups.google.com/d/msgid/cp2k/ZR0P278MB07599FDA7B4BA06751DE27B49FAD2%40ZR0P278MB0759.CHEP278.PROD.OUTLOOK.COM</a>. </blockquote></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="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>. To view this discussion visit <a href="https://groups.google.com/d/msgid/cp2k/CAD5TFGxYhSUUXH5%3Du60fMseMhF2UUYE5vxhc3ifCJCZkCw0JiQ%40mail.gmail.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/CAD5TFGxYhSUUXH5%3Du60fMseMhF2UUYE5vxhc3ifCJCZkCw0JiQ%40mail.gmail.com</a>.