<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><br></div><div>Matt<br><br>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,
<br>
<br>My bad. Please find below the most recent error message I got:
<br>
<br> ****************************<wbr>******************************<wbr>*********************
<br> * ___ *
<br> * / \ *
<br> * [ABORT] *
<br> * \___/ <wbr> CPASSERT
<br>failed <wbr> *
<br> * | *
<br> * O/| *
<br> * /| | *
<br> * / \ pw/pw_grids.F:853 *
<br> ****************************<wbr>******************************<wbr>*********************
<br>
<br>
<br> ===== Routine Calling Stack =====
<br>
<br> 8 pw_grid_distribute
<br> 7 pw_grid_setup_internal
<br> 6 pw_grid_setup
<br> 5 pw_env_rebuild
<br> 4 qs_env_rebuild_pw_env
<br> 3 qs_env_setup
<br> 2 qs_init_subsys
<br> 1 CP2K
<br>
<br>I tried to change the values of the CUTOFF and REL_CUTOFF, as well as
<br>the values of EPS_DEFAULT and EPS_PGF_ORB. I tried the SZV and DZVP
<br>MOLOPT-SR basis sets. I also changed NGRIDS from 4 to 6. Nothing seems
<br>to get me through. I am looking forward to you insight.
<br>
<br>Regards,
<br>Pierre
<br>
<br>On 20/01/2020 08:04, Tiziano Müller wrote:
<br>> Hi Pierre,
<br>>
<br>> I haven't looked at your input (yet), but it is always helpful to also
<br>> post the exact error message: CPASSERT usually shows at which source
<br>> code line the error occurred, which helps to pinpoint the problem.
<br>>
<br>> Best regards,
<br>> Tiziano
<br>>
<br>> On 17.01.20 18:08, Pierre-André Cazade wrote:
<br>>> Dear CP2K users,
<br>>>
<br>>> I am trying to run an energy calculation for a 120680 atom biological
<br>>> system. I run this on a node with almost 2TB of RAM. I tried with and
<br>>> without LS_SCF and I always get a CPASSERT failure despite all the
<br>>> tweeting of the threshold I may try. Could anyone point what is wrong
<br>>> in my system and what I need to address to make it work. Please find
<br>>> my input file at the following link:
<br>>>
<br>>> <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;">https://drive.google.com/open?<wbr>id=1ibpjZuupTjNBCUAoSDQKEbh-v-<wbr>YxqSCR</a>
<br>>>
<br>>> Regards,
<br>>> Pierre
<br>>>
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<br>>>
<br>>
<br>
<br>--
<br>Dr Pierre Cazade, PhD
<br>AD3-023, Bernal Institute,
<br>University of Limerick,
<br>Plassey Park Road,
<br>Castletroy, co. Limerick,
<br>Ireland
<br>
<br></blockquote></div></div>