<div dir="ltr"><div><div><div>Hi SeokYun, </div> </div>I'm also facing the same problem while performing a QM/MM simulation of an organic molecule in water. Could you please elaborate how you have rectified the issue. </div>regards, tarak <div class="gmail_extra"> <div class="gmail_quote">On Wed, Jan 23, 2013 at 11:43 AM, SeokYun <<a href="mailto:kimse...@gmail.com" target="_blank">kimse...@gmail.com</a>> wrote: <blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">I'm sorry. I figured out what is wrong with my files. Thank you.<div class=""> On Tuesday, January 22, 2013 5:24:07 PM UTC-5, SeokYun wrote:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"> Hello all, I was trying to run my molecular dynamics calculation, but I obtained this error that I'm not so sure how to fix. *** ERROR in build_neighbor_lists (MODULE fist_neighbor_lists) *** ****************************************************************** *** GEOMETRY wrong or EMAX_SPLINE too small! *** *** Program stopped at line number 619 of MODULE fist_neighbor_lists *** ===== Routine Calling Stack ===== 6 build_neighbor_lists 5 build_fist_neighbor_lists 4 list_control 3 fist_force_control 2 qs_mol_dyn_low 1 CP2K Referring to the old posts, I try to fix the error, but I wasn't able to do so. I looked over the geometry of my molecules multiple times and I don't see anything wrong with it. I also tried to increase EMAX_SPLINE as instructed, but it did not work. It produced exactly the same error. The size of the supercell should also be correct because I calculated and made sure that the dimensions are correct. Could this be a problem with the compiler or is there anything wrong with the files? I attached all my files. It's all in .txt file as it did not allow me to attach files other than .txt. Thank you very much. SeokYun</blockquote> -- You received this message because you are subscribed to the Google Groups "cp2k" group. </div> To view this discussion on the web visit <a href="https://groups.google.com/d/msg/cp2k/-/qcwrq2DsiS8J" target="_blank">https://groups.google.com/d/msg/cp2k/-/qcwrq2DsiS8J</a>.<div class="HOEnZb"><div class="h5"> To post to this group, send email to <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>. To unsubscribe from this group, send email to <a href="mailto:cp2k%2Bun...@googlegroups.com" target="_blank">cp2k+uns...@googlegroups.com</a>. For more options, visit this group at <a href="http://groups.google.com/group/cp2k?hl=en" target="_blank">http://groups.google.com/group/cp2k?hl=en</a>. </div></div></blockquote></div> </div></div>