<div dir="ltr">Hi,<div> </div><div>I think the problem is actually in your force field. The model that you've taken from the test cases, I guess, should be used with rigid water molecules - i.e. constraints on the bond angles and lengths. Without them the OH bonds just collapse and you get the error you see.</div><div> </div><div>Probably the best thing is for you to make sure you can get a working water simulation, there are some in the tests. then adding the MgO shouldn't be to hard, at least technically. Though AIMD simulatins will show that water dissociates on the MgO surface...</div><div> </div><div>Matt On Thursday, October 2, 2014 8:15:00 PM UTC+1, Getachew Gizaw wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">Dear cp2k experts, I am trying to run MD with cp2k/fist. Unfortunately, I got the error message shown below. I increase the Emax_spline value to the very big value, but the error is still there. I have double checked the position of atoms in the supercell, noting is wrong. I have uploaded my input-file. Please help me out, I am get stacked. Thank you for your suggestions in advance. Kind regards, /Getachew ****************************************************************** *** 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 *** ===== Routine Calling Stack ===== 7 build_neighbor_lists 6 build_fist_neighbor_lists 5 list_control 4 fist_force_control 3 velocity_verlet 2 qs_mol_dyn_low 1 CP2K CP2K| Abnormal program termination, stopped by process number 43 On 10/2/14, Getachew Gizaw <<a href="javascript:" target="_blank" gdf-obfuscated-mailto="GvNM7pkpfVEJ" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">geta...@gmail.com</a>> wrote: > Hi Matt, > Thanks a lot! > > On 10/1/14, Matt W <<a href="javascript:" target="_blank" gdf-obfuscated-mailto="GvNM7pkpfVEJ" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">Matt...@gmail.com</a>> wrote: >> Exponential / r^-6 potential is called Williams in CP2K might do what you >> want. >> >> CP2K_INPUT <<a href="http://manual.cp2k.org/trunk/CP2K_INPUT.html" target="_blank" onmousedown="this.href='http://www.google.com/url?q\75http%3A%2F%2Fmanual.cp2k.org%2Ftrunk%2FCP2K_INPUT.html\46sa\75D\46sntz\0751\46usg\75AFQjCNH42eMbqSTc0h4a5XR-VcX-H7l-EQ';return true;" onclick="this.href='http://www.google.com/url?q\75http%3A%2F%2Fmanual.cp2k.org%2Ftrunk%2FCP2K_INPUT.html\46sa\75D\46sntz\0751\46usg\75AFQjCNH42eMbqSTc0h4a5XR-VcX-H7l-EQ';return true;">http://manual.cp2k.org/trunk/CP2K_INPUT.html</a>> / FORCE_EVAL >> <<a href="http://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL.html" target="_blank" onmousedown="this.href='http://www.google.com/url?q\75http%3A%2F%2Fmanual.cp2k.org%2Ftrunk%2FCP2K_INPUT%2FFORCE_EVAL.html\46sa\75D\46sntz\0751\46usg\75AFQjCNFytOvaXh8BF3xyg6_ovKZj5GmYVw';return true;" onclick="this.href='http://www.google.com/url?q\75http%3A%2F%2Fmanual.cp2k.org%2Ftrunk%2FCP2K_INPUT%2FFORCE_EVAL.html\46sa\75D\46sntz\0751\46usg\75AFQjCNFytOvaXh8BF3xyg6_ovKZj5GmYVw';return true;">http://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL.html</a>> / MM >> <<a href="http://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/MM.html" target="_blank" onmousedown="this.href='http://www.google.com/url?q\75http%3A%2F%2Fmanual.cp2k.org%2Ftrunk%2FCP2K_INPUT%2FFORCE_EVAL%2FMM.html\46sa\75D\46sntz\0751\46usg\75AFQjCNEuZTeVDfe5wfRNEf_ge7C1PcW3Ew';return true;" onclick="this.href='http://www.google.com/url?q\75http%3A%2F%2Fmanual.cp2k.org%2Ftrunk%2FCP2K_INPUT%2FFORCE_EVAL%2FMM.html\46sa\75D\46sntz\0751\46usg\75AFQjCNEuZTeVDfe5wfRNEf_ge7C1PcW3Ew';return true;">http://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/MM.html</a>> / FORCEFIELD >> <<a href="http://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/MM/FORCEFIELD.html" target="_blank" onmousedown="this.href='http://www.google.com/url?q\75http%3A%2F%2Fmanual.cp2k.org%2Ftrunk%2FCP2K_INPUT%2FFORCE_EVAL%2FMM%2FFORCEFIELD.html\46sa\75D\46sntz\0751\46usg\75AFQjCNFvPKKPlt8NLAJi0Z7GYVHHG_rIbw';return true;" onclick="this.href='http://www.google.com/url?q\75http%3A%2F%2Fmanual.cp2k.org%2Ftrunk%2FCP2K_INPUT%2FFORCE_EVAL%2FMM%2FFORCEFIELD.html\46sa\75D\46sntz\0751\46usg\75AFQjCNFvPKKPlt8NLAJi0Z7GYVHHG_rIbw';return true;">http://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/MM/FORCEFIELD.html</a>> / >> NONBONDED >> <<a href="http://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/MM/FORCEFIELD/NONBONDED.html" target="_blank" onmousedown="this.href='http://www.google.com/url?q\75http%3A%2F%2Fmanual.cp2k.org%2Ftrunk%2FCP2K_INPUT%2FFORCE_EVAL%2FMM%2FFORCEFIELD%2FNONBONDED.html\46sa\75D\46sntz\0751\46usg\75AFQjCNExFzhEX-n0oxZTocCI6dqhi0MZlA';return true;" onclick="this.href='http://www.google.com/url?q\75http%3A%2F%2Fmanual.cp2k.org%2Ftrunk%2FCP2K_INPUT%2FFORCE_EVAL%2FMM%2FFORCEFIELD%2FNONBONDED.html\46sa\75D\46sntz\0751\46usg\75AFQjCNExFzhEX-n0oxZTocCI6dqhi0MZlA';return true;">http://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/MM/FORCEFIELD/NONBONDED.html</a>> >> / WILLIAMS >> <<a href="http://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/MM/FORCEFIELD/NONBONDED/WILLIAMS.html" target="_blank" onmousedown="this.href='http://www.google.com/url?q\75http%3A%2F%2Fmanual.cp2k.org%2Ftrunk%2FCP2K_INPUT%2FFORCE_EVAL%2FMM%2FFORCEFIELD%2FNONBONDED%2FWILLIAMS.html\46sa\75D\46sntz\0751\46usg\75AFQjCNF6P_uw4PvJIQaHfuHKxve5TlCgRA';return true;" onclick="this.href='http://www.google.com/url?q\75http%3A%2F%2Fmanual.cp2k.org%2Ftrunk%2FCP2K_INPUT%2FFORCE_EVAL%2FMM%2FFORCEFIELD%2FNONBONDED%2FWILLIAMS.html\46sa\75D\46sntz\0751\46usg\75AFQjCNF6P_uw4PvJIQaHfuHKxve5TlCgRA';return true;">http://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/MM/FORCEFIELD/NONBONDED/WILLIAMS.html</a>> >> >> What is the history with the Williams (shows ignorance)?? >> >> Matt >> >> On Wednesday, October 1, 2014 10:38:27 AM UTC+1, Getachew Gizaw wrote: >>> >>> >>> Hi all, >>> I am quit beginner for cp2k and Classical MD world. Does >>> Born-Meyer-Buckingham (BMB) potential implemented in cp2k? I can't find >>> the >>> key word for BMB potential in the manual. >>> >>> Any help? Thanks a lot for your help! >>> >>> >>> /Getachew >>> >> >> -- >> You received this message because you are subscribed to a topic in the >> Google Groups "cp2k" group. >> To unsubscribe from this topic, visit >> <a href="https://groups.google.com/d/topic/cp2k/Zo4Jyo_nsiE/unsubscribe" target="_blank" onmousedown="this.href='https://groups.google.com/d/topic/cp2k/Zo4Jyo_nsiE/unsubscribe';return true;" onclick="this.href='https://groups.google.com/d/topic/cp2k/Zo4Jyo_nsiE/unsubscribe';return true;">https://groups.google.com/d/topic/cp2k/Zo4Jyo_nsiE/unsubscribe</a>. >> To unsubscribe from this group and all its topics, send an email to >> <a href="javascript:" target="_blank" gdf-obfuscated-mailto="GvNM7pkpfVEJ" 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="GvNM7pkpfVEJ" 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" 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" 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></div>