<html> <head> <meta http-equiv="content-type" content="text/html; charset=UTF-8"> </head> <body> Dear Matt, <div class="moz-forward-container"> I can hardly scale the dimension of the cell as it is a crystal with 8 protein units (space group 96). The crystal has been tested and relaxed with a classical model to remove bad contacts with water molecules. As for the large cutoff, I don't know what you mean by that. Even for smaller systems (280 atoms), applying the methodology described in the howtos, I have a hard time identifying a satisfactory combination of cutoff and rel_cutoff providing good accuracy and convergence around these values (I mean by convergence that, by slightly changing one or the other cutoff, the accuracy remains the same). I usually find that very high values for the cutoff are necessary. In fact, in the present context I feel it is actually quite small but I need the system to run first before I can optimize them anyway. Regards, Pierre <div class="moz-cite-prefix">On 21/01/2020 10:23, Matt W wrote: </div> <blockquote type="cite" cite="mid:93fb0100-2a7d-4a...@googlegroups.com"> <meta http-equiv="content-type" content="text/html; charset=UTF-8"> <div dir="ltr">Your large cutoff and huge cell have probably never been tested fully. Try running with just a single atom in the cell and see what happens, maybe scale the cell dimensions to see where it breaks. <div> </div> <div>Matt On Monday, January 20, 2020 at 9:00:07 AM UTC, Pierre Cazade wrote: <blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">Hi Tiziano, My bad. Please find below the most recent error message I got: ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ CPASSERT failed * * | * * O/| * * /| | * * / \ pw/pw_grids.F:853 * ******************************************************************************* ===== Routine Calling Stack ===== 8 pw_grid_distribute 7 pw_grid_setup_internal 6 pw_grid_setup 5 pw_env_rebuild 4 qs_env_rebuild_pw_env 3 qs_env_setup 2 qs_init_subsys 1 CP2K I tried to change the values of the CUTOFF and REL_CUTOFF, as well as the values of EPS_DEFAULT and EPS_PGF_ORB. I tried the SZV and DZVP MOLOPT-SR basis sets. I also changed NGRIDS from 4 to 6. Nothing seems to get me through. I am looking forward to you insight. Regards, Pierre On 20/01/2020 08:04, Tiziano Müller wrote: > Hi Pierre, > > I haven't looked at your input (yet), but it is always helpful to also > post the exact error message: CPASSERT usually shows at which source > code line the error occurred, which helps to pinpoint the problem. > > Best regards, > Tiziano > > On 17.01.20 18:08, Pierre-André Cazade wrote: >> Dear CP2K users, >> >> I am trying to run an energy calculation for a 120680 atom biological >> system. I run this on a node with almost 2TB of RAM. I tried with and >> without LS_SCF and I always get a CPASSERT failure despite all the >> tweeting of the threshold I may try. Could anyone point what is wrong >> in my system and what I need to address to make it work. Please find >> my input file at the following link: >> >> <a href="https://drive.google.com/open?id=1ibpjZuupTjNBCUAoSDQKEbh-v-YxqSCR" target="_blank" rel="nofollow" onmousedown="this.href='https://drive.google.com/open?id\x3d1ibpjZuupTjNBCUAoSDQKEbh-v-YxqSCR';return true;" onclick="this.href='https://drive.google.com/open?id\x3d1ibpjZuupTjNBCUAoSDQKEbh-v-YxqSCR';return true;" moz-do-not-send="true">https://drive.google.com/open?id=1ibpjZuupTjNBCUAoSDQKEbh-v-YxqSCR</a> >> >> Regards, >> Pierre >> >> -- >> 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="2dR1q2A3EAAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;" moz-do-not-send="true">cp...@googlegroups.com</a> >> <mailto:<a href="javascript:" target="_blank" gdf-obfuscated-mailto="2dR1q2A3EAAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;" moz-do-not-send="true">cp...@googlegroups.com</a>>. >> To view this discussion on the web visit >> <a href="https://groups.google.com/d/msgid/cp2k/eae745b6-ac09-437f-b96c-391a35152340%40googlegroups.com" target="_blank" rel="nofollow" onmousedown="this.href='https://groups.google.com/d/msgid/cp2k/eae745b6-ac09-437f-b96c-391a35152340%40googlegroups.com';return true;" onclick="this.href='https://groups.google.com/d/msgid/cp2k/eae745b6-ac09-437f-b96c-391a35152340%40googlegroups.com';return true;" moz-do-not-send="true">https://groups.google.com/d/msgid/cp2k/eae745b6-ac09-437f-b96c-391a35152340%40googlegroups.com</a> >> <<a href="https://groups.google.com/d/msgid/cp2k/eae745b6-ac09-437f-b96c-391a35152340%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank" rel="nofollow" onmousedown="this.href='https://groups.google.com/d/msgid/cp2k/eae745b6-ac09-437f-b96c-391a35152340%40googlegroups.com?utm_medium\x3demail\x26utm_source\x3dfooter';return true;" onclick="this.href='https://groups.google.com/d/msgid/cp2k/eae745b6-ac09-437f-b96c-391a35152340%40googlegroups.com?utm_medium\x3demail\x26utm_source\x3dfooter';return true;" moz-do-not-send="true">https://groups.google.com/d/msgid/cp2k/eae745b6-ac09-437f-b96c-391a35152340%40googlegroups.com?utm_medium=email&utm_source=footer</a>>. >> > -- Dr Pierre Cazade, PhD AD3-023, Bernal Institute, University of Limerick, Plassey Park Road, Castletroy, co. Limerick, Ireland </blockquote> </div> </div> -- 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="mailto:cp...@googlegroups.com" moz-do-not-send="true">cp...@googlegroups.com</a>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/93fb0100-2a7d-4a79-be6b-4dbef3682c83%40googlegroups.com?utm_medium=email&utm_source=footer" moz-do-not-send="true">https://groups.google.com/d/msgid/cp2k/93fb0100-2a7d-4a79-be6b-4dbef3682c83%40googlegroups.com</a>. </blockquote> <pre class="moz-signature" cols="72">-- Dr Pierre Cazade, PhD AD3-023, Bernal Institute, University of Limerick, Plassey Park Road, Castletroy, co. Limerick, Ireland</pre> </div> </body> </html>