<div dir="ltr">Yes, I got it at last. I had messed up my topology and forgot to specify a bond ... Thank you both for your replies! On Tuesday, March 31, 2015 at 6:12:57 AM UTC-4, jgh wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">Hi Yes, that what it is also doing, but your system requires such a strange geometry, that the spline function to calculate the interaction is not able to get a reasonable result -> see the error message. regards Juerg -------------------------------------------------------------- Juerg Hutter Phone : ++41 44 635 4491 Institut für Chemie C FAX : ++41 44 635 6838 Universität Zürich E-mail: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="1EaGAI97ORgJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">hut...@chem.uzh.ch</a> Winterthurerstrasse 190 CH-8057 Zürich, Switzerland --------------------------------------------------------------- -----<a href="javascript:" target="_blank" gdf-obfuscated-mailto="1EaGAI97ORgJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a> wrote: -----To: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="1EaGAI97ORgJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a> From: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="1EaGAI97ORgJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">ghislain.m...@gmail.com</a> Sent by: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="1EaGAI97ORgJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a> Date: 03/31/2015 11:45AM Subject: [CP2K:6334] Re: Problem with GEO_CHECK and neighbor list distances It is very clear indeed but I thought setting GEO_CHECK to FALSE will prevent that to happen. It should not try to check how far apart two atoms are, or, at the very least should keep running nevertheless... On Tuesday, March 31, 2015 at 2:35:06 AM UTC-4, Matthias Krack wrote:Hi, I think the warning message is quite clear. It suggests to check the distance between the atoms 20 and 16 which seems to be only ~0.014bohr. Matthias On Tuesday, 31 March 2015 03:24:41 UTC+2, <a>ghisla...@gmail.com</a> wrote:Dear all, I want to run a MD simulation but I keep having the following error : WARNING| Particles: 20 16 at distance [au]: 0.01375741 less than: 0.01889726; increase EMAX_SPLINE. ****************************************************************** *** ERROR in build_neighbor_lists (MODULE fist_neighbor_lists) *** ****************************************************************** *** GEOMETRY wrong or EMAX_SPLINE too small! *** *** Program stopped at line number 623 of MODULE fist_neighbor_lists *** I added the GEO_CHECK F option but it keeps returning the same error .. Does anyone know why it does not take into account this section of the input file? Input and output files attached. Thank you in advance for your help, G -- 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="javascript:" target="_blank" gdf-obfuscated-mailto="1EaGAI97ORgJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp2k+uns...@googlegroups.com</a>. To post to this group, send email to <a href="javascript:" target="_blank" gdf-obfuscated-mailto="1EaGAI97ORgJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a>. Visit this group at <a href="http://groups.google.com/group/cp2k" target="_blank" rel="nofollow" onmousedown="this.href='http://groups.google.com/group/cp2k';return true;" onclick="this.href='http://groups.google.com/group/cp2k';return true;">http://groups.google.com/group/cp2k</a>. For more options, visit <a href="https://groups.google.com/d/optout" target="_blank" rel="nofollow" onmousedown="this.href='https://groups.google.com/d/optout';return true;" onclick="this.href='https://groups.google.com/d/optout';return true;">https://groups.google.com/d/optout</a>. </blockquote></div>