<div dir="ltr">Hi Luca, I checked my PSF file and I have corrected all errors. Currently I'm optimizing my system and all seems to work, I had also errors in angle definition :) Thanks for help for Luca and Teo Best regards, Pawel Wityk W dniu czwartek, 19 lutego 2015 12:39:46 UTC+1 użytkownik Luca napisał:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">Hi Pavel, it seems that in your psf file there are many errors. For example, starting from atoms 31301 the residue definition is lost: 31299 C 1000 SOL OW OW -0.834000 16.0000 0 31300 C 1000 SOL HW1 HW 0.417000 1.0080 0 31301 C 1000 SOL HW2 HW 0.417000 1.0080 0 31302 C 1000 SOL OW OW -0.834000 16.0000 0 31303 C 1000 SOL HW1 HW 0.417000 1.0080 0 31304 C 1000 SOL HW2 HW 0.417000 1.0080 0 It should be: 31299 C 1000 SOL OW OW -0.834000 16.0000 0 31300 C 1000 SOL HW1 HW 0.417000 1.0080 0 31301 C 1000 SOL HW2 HW 0.417000 1.0080 0 31302 C 1001 SOL OW OW -0.834000 16.0000 0 31303 C 1001 SOL HW1 HW 0.417000 1.0080 0 31304 C 1001 SOL HW2 HW 0.417000 1.0080 0 And so on. At this moment, you are providing a wrong psf file, so, what can you expect from cp2k? Luca On Wed, 2015-02-18 at 10:56 -0800, Pawel Wityk wrote: > Dear cp2k users, > > I'm starting my QM/MM calculation, I have .psf file *.pdb file for my > whole system, > 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. > My input file is very small and designed to testing *.psf files. > > > Error message: > > ************************************************************************** > *** 19:38:25 ERRORL2 in > *** > *** topology_connectivity_util:topology_connectivity_pack processor 0 > *** > *** err=-300 condition FAILED at line 651 > *** > ************************************************************************** > > > ===== Routine Calling Stack ===== > > 7 topology_connectivity_pack_11 > 6 topology_connectivity_pack > 5 topology_control > 4 fist_init > 3 fist_create_force_env > 2 qmmm_create_force_env_low > 1 CP2K > > > Please, If anyone could help me I will be glad, > I was trying to do some changes in files but I failed and I am > currently stuck. > > > > My input files, are attached below: > > > Best regards, > Pawel Wityk > University of Gdansk > > > > -- > 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="0LBrmoOKNqkJ" 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="0LBrmoOKNqkJ" 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>