[CP2K-user] [CP2K:15697] F: 617 error

[Pasan Henadeera]

Thank you very much.

On Tuesday, July 6, 2021 at 8:19:41 PM UTC+5:30 Matthias Krack wrote:

> Check the atomic coordinates. That error is usually triggered by too short 
> interatomic distances.
>
>  
>
> M.
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>  
>
> *Von:* c... at googlegroups.com <c... at googlegroups.com> *Im Auftrag von *Pasan 
> Henadeera
> *Gesendet:* Dienstag, 6. Juli 2021 16:46
> *An:* cp2k <c... at googlegroups.com>
> *Betreff:* Re: [CP2K:15697] F: 617 error
>
>  
>
> Thanks. That error was resolved. However I am now facing a different error.
>
>  
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>
>  *******************************************************************************
>
>  *   ___                                                                  
>      *
>
>  *  /   \                                                                  
>     *
>
>  * [ABORT]                                                                
>      *
>
>  *  \___/                GEOMETRY wrong or EMAX_SPLINE too small!          
>     *
>
>  *    |                                                                    
>     *
>
>  *  O/|                                                                    
>     *
>
>  * /| |                                                                    
>     *
>
>  * / \                                              
>  fist_neighbor_lists.F:607 *
>
>
>  *******************************************************************************
>
>  
>
> On Tuesday, July 6, 2021 at 8:04:31 PM UTC+5:30 Matthias Krack wrote:
>
> There is a “*” missing for the multiplication in the line
>
> ABC 5.430697500${SCALE_FACTOR} 5.430697500*${SCALE_FACTOR} 
> 5.430697500*${SCALE_FACTOR}
>
>  
>
> M.
>
>  
>
> *Von:* c... at googlegroups.com <c... at googlegroups.com> *Im Auftrag von *Pasan 
> Henadeera
> *Gesendet:* Dienstag, 6. Juli 2021 16:25
> *An:* cp2k <c... at googlegroups.com>
> *Betreff:* [CP2K:15695] F: 617 error
>
>  
>
> Hi, I tried to adapt the NaCl cell optimization tutorial for Bulk Si. 
> However, I am facing the following error. Is there any way of figuring what 
> this error points to in my input script?
>
>  
>
>
>  *******************************************************************************
>
>  *   ___                                                                  
>      *
>
>  *  /   \                                                                  
>     *
>
>  * [ABORT]                                                                
>      *
>
>  *  \___/                             CPASSERT failed                      
>     *
>
>  *    |                                                                    
>     *
>
>  *  O/|                                                                    
>     *
>
>  * /| |                                                                    
>     *
>
>  * / \                                              
>  input/input_parsing.F:617 *
>
>
>  *******************************************************************************
>
>  
>
>  
>
>  ===== Routine Calling Stack =====
>
>  
>
>             6 val_create_parsing
>
>             5 section_vals_parse
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>             4 section_vals_parse
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>             3 section_vals_parse
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>             2 section_vals_parse
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>             1 read_input
>
> --------------------------------------------------------------------------
>
> MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD
>
> with errorcode 1.
>
>  
>
> NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
>
> You may or may not see output from other processes, depending on
>
> exactly when Open MPI kills them.
>
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