[CP2K-user] [CP2K:18326] Re: DFTB NPT_I AIMD Error CPASSERT failed

[Dobromir A Kalchevski]

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
>

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/312d5fad-34dc-4680-877d-c8a6621fabeen%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230114/9012369d/attachment.htm>