<html><head><meta http-equiv="Content-Type" content="text/html charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div class="">Pavel,</div><div class=""><br class=""></div><div class="">I assume you are using the svn trunk.</div><div class="">In this case the error is probably -though not 100% sure, due to possible line mismatch between revisions- to the fact that the number of angles specified in the PSF does not match the number of angles as counted in each molecule. Again, this is probably back-traceable to the fact that there is an abuse in the molecules naming convention. Double check your PSF and eventually, try to follow Luca’s suggestion (see previous messages): reproduce your error with few tens of atoms.</div><div class=""><br class=""></div><div class="">Teo</div><div class=""><br class=""></div><div><blockquote type="cite" class=""><div class="">On 18 Feb 2015, at 19:56, Pawel Wityk <<a href="mailto:wityk...@gmail.com" class="">wityk...@gmail.com</a>> wrote:</div><br class="Apple-interchange-newline"><div class=""><div dir="ltr" class="">Dear cp2k users,<br class=""><br class="">I'm starting my QM/MM calculation, I have .psf file *.pdb file for my whole system,<br class="">the number of groups is larger than 9999 (due to water residues). I think that I have problem with this high amount of water residues, while starting cp2k run.<br class="">My input file is very small and <span id="result_box" class="short_text" lang="en">designed to testing *.psf files</span>.<br class=""><br class=""><br class="">Error message: <br class=""><br class=""> **************************************************************************<br class=""> *** 19:38:25 ERRORL2 in ***<br class=""> *** topology_connectivity_util:topology_connectivity_pack processor 0 ***<br class=""> *** err=-300 condition FAILED at line 651 ***<br class=""> **************************************************************************<br class=""><br class=""><br class=""> ===== Routine Calling Stack ===== <br class=""><br class=""> 7 topology_connectivity_pack_11<br class=""> 6 topology_connectivity_pack<br class=""> 5 topology_control<br class=""> 4 fist_init<br class=""> 3 fist_create_force_env<br class=""> 2 qmmm_create_force_env_low<br class=""> 1 CP2K<br class=""><br class=""><br class="">Please, If anyone could help me I will be glad,<br class="">I was trying to do some changes in files but I failed and I am currently stuck. <br class=""><br class=""><br class=""><br class="">My input files, are attached below: <br class=""><br class=""><br class="">Best regards,<br class="">Pawel Wityk<br class="">University of Gdansk<br class=""><br class=""><br class=""></div><div class=""><br class="webkit-block-placeholder"></div>
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<span id="cid:be937e90-dec7-47e7-9212-b2032908b502"><QMMM.tar.gz></span></div></blockquote></div><br class=""></body></html>