[CP2K-user] [CP2K:18332] Re: Is NPT_I possible with DFTB

[Dobromir A Kalchevski]

The EWALD input form the tutorial 
(https://www.cp2k.org/exercises:2015_cecam_tutorial:mtd1) was the problem:

            !&EWALD
            !    EWALD_TYPE SPME         !RECOMMENDED
            !    GMAX 25                    !NUM GRID PTS: X IN ALL DIMS, X 
Y Z DIFF IN EACH, 1 PT/ANGS IS COMMON
            !    O_SPLINE 5                !DEF 6
            !&END EWALD

in POISSON had to go away. Now the system does not spread into separate 
molecules and runs on all cores. And no errors. So far.

Thank you again for the help.

Best Regards,
Dobromir

On Sunday, January 15, 2023 at 1:51:55 AM UTC+2 Dobromir A Kalchevski wrote:

> Hello,
>
> I successfully run NPT_I with PBE, but when I try the same with working 
> example DFTB inputs (from NVE calcs) the calculation slows down very 
> quickly to using only 1 core and even dies a while later with the error.
>
>
> *******************************************************************************
>  *   ___                                                                   
>     *
>  *  /   \                                                                 
>      *
>  * [ABORT]                                                                 
>     *
>  *  \___/                     Index to radix array not found.             
>      *
>  *    |                                                                   
>      *
>  *  O/|                                                                   
>      *
>  * /| |                                                                   
>      *
>  * / \                                                     
>  pw/fft_tools.F:270 *
>
>  *******************************************************************************
>
>
>  ===== 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
>
> Well, sometimes it dies with this error and sometimes it doesn't, but it 
> gets really slow and 1 core always, all the time.
>
> I tried input from the 2015 tutorial on the web site. I tried with working 
> GGA input from a friend ... I changed various settings hoping to find a 
> solution but nothing changes.
>
> Is it even possible to run DFTB with NPT_I ?
>
> I use optimized geometry and cell dimensions from a CELL_OPT run, and once 
> again GGA NPT_I runs just fine ...
>
> Here are two example input files which don't work
>
> Regards,
> Dobromir
>

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