[CP2K-user] [CP2K:12796] 120680 atom system - CPASSERT failed

[Pierre Cazade]

Dear Matt,

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

On 21/01/2020 10:23, Matt W wrote:
> 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
>     <https://drive.google.com/open?id=1ibpjZuupTjNBCUAoSDQKEbh-v-YxqSCR>
>     >>
>     >> Regards,
>     >> Pierre
>     >>
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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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-- 
Dr Pierre Cazade, PhD
AD3-023, Bernal Institute,
University of Limerick,
Plassey Park Road,
Castletroy, co. Limerick,
Ireland

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