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

[Pierre Cazade]

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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>

-- 
Dr Pierre Cazade, PhD
AD3-023, Bernal Institute,
University of Limerick,
Plassey Park Road,
Castletroy, co. Limerick,
Ireland