[CP2K-user] [CP2K:18327] Re: DFTB NPT_I AIMD Error CPASSERT failed

[Dobromir A Kalchevski]

@ 10.0K the program exits with the same error as before. @100.0K with and 
without TEMP_TOL 10 or 100 the system still explodes and the program runs 
at 1 core.

On Saturday, January 14, 2023 at 1:28:50 PM UTC+2 Dobromir A Kalchevski 
wrote:

> I guess I had forgotten to include a BAROSTAT (this is my first MD) ... 
> now there is no error. After all an NPT_I must have a barostat. Still, now 
> the system runs on only 1 core after about 50 steps (I think when the 
> temperature starts going up) and the calculation is extremely slow. cp2k 
> never needed OMP_NUM_THREADS before and even after I set it it still runs 
> on 1 core. What settings should I change.
>
> Also, the system exploded (the atoms are all over the place) - wasn't NPT 
> supposed to NOT do that ?
>
> This is what I included:
>      &BAROSTAT
>        PRESSURE     1.0000000000000000E+00
>        TIMECON    100 
>     &THERMOSTAT
>       &NOSE
>         LENGTH 3
>         YOSHIDA 3
>         TIMECON 100.0
>         MTS 2
>       &END NOSE
>     &END
>      &END BAROSTAT
>
> Best Regards,
> Dobromir
>
> On Saturday, January 14, 2023 at 12:29:20 AM UTC+2 Dobromir A Kalchevski 
> wrote:
>
>> Hello,
>>
>> I'm trying a DFTB NPT_I calculation and I used the tutorial (
>> https://www.cp2k.org/exercises:2015_cecam_tutorial:mtd1) to set it up. I 
>> get the following error after the 0-th step in the .ener file:
>>
>> Writing TRAJECTORY 1_0 to QD-pos-1.xyz
>>
>>
>>  *******************************************************************************
>>  *   ___                                                                 
>>       *
>>  *  /   \                                                                 
>>      *
>>  * [ABORT]                                                               
>>       *
>>  *  \___/                             CPASSERT failed                     
>>      *
>>  *    |                                                                   
>>      *
>>  *  O/|                                                                   
>>      *
>>  * /| |                                                                   
>>      *
>>  * / \                                                   
>> pw/pw_grid_info.F:195 *
>>
>>  *******************************************************************************
>>
>>
>>  ===== Routine Calling Stack ===== 
>>
>>             7 pw_grid_setup
>>             6 pw_env_rebuild
>>             5 qs_env_rebuild_pw_env
>>             4 qs_forces
>>             3 velocity_verlet
>>             2 qs_mol_dyn_low
>>             1 CP2K
>>
>> Can you please help me out ?
>>
>> I am attaching the input and the geometry
>>
>> Thanx in advance,
>> Dobromir
>>
>

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