[CP2K-user] [CP2K:12785] 120680 atom system - CPASSERT failed

[Matt W]

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. 

Matt

On Monday, January 20, 2020 at 9:00:07 AM UTC, Pierre Cazade wrote:
>
> 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: 
> >> 
> >> https://drive.google.com/open?id=1ibpjZuupTjNBCUAoSDQKEbh-v-YxqSCR 
> >> 
> >> Regards, 
> >> Pierre 
> >> 
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> >> <
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>
> >> 
> > 
>
> -- 
> Dr Pierre Cazade, PhD 
> AD3-023, Bernal Institute, 
> University of Limerick, 
> Plassey Park Road, 
> Castletroy, co. Limerick, 
> Ireland 
>
>
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