[CP2K-user] [CP2K:14871] Restart with atom kind error

[Václav Havel]

Hi
Have you solved this problem?
I also meet that  CPASSERT failed
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 *   ___                                                                    
   *
 *  /   \                                                                  
    *
 * [ABORT]                                                                  
   *
 *  \___/                             CPASSERT failed                      
    *
 *    |                                                                    
    *
 *  O/|                                                                    
    *
 * /| |                                                                    
    *
 * / \                                                      
qmmmx_update.F:193 *
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Best 
Vaclav
在2021年3月4日星期四 UTC+8 上午7:22:49<am... at gmail.com> 写道：

> adding the missing atoms seems to give another problem.
> The original simulation runs fine for a very long time. 
> cp2k.psmp equil.inp > equil.out
> However, restart the simulation with the same file gives
> cp2k.psmp test.inp > test.out
>
>   Translating the system in order to center the QM fragment in the QM box.
>
>
>  *******************************************************************************
>  *   ___                                                                   
>     *
>  *  /   \                                                                 
>      *
>  * [ABORT]                                                                 
>     *
>  *  \___/                             CPASSERT failed                     
>      *
>  *    |                                                                   
>      *
>  *  O/|                                                                   
>      *
>  * /| |                                                                   
>      *
>  * / \                                                 
>  cp_ddapc_methods.F:652 *
>
>  *******************************************************************************
>
>
>  ===== Routine Calling Stack ===== 
>
>             9 ewald_ddapc_pot
>             8 cp_ddapc_create
>             7 cp_ddapc_init
>             6 qs_env_update_s_mstruct
>             5 qs_energies_init_hamiltonians
>             4 qs_energies
>             3 qs_forces
>             2 qs_mol_dyn_low
>             1 CP2K
>
>
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