MD

SeokYun kimse... at gmail.com
Sun Jan 27 20:55:53 CET 2013


Hello all,

I checked it and there was nothing wrong with the files, but there was 
something wrong in the process of running the job.

That is why the program did not work.

Everything is fine now.

Thank you.


On Saturday, January 26, 2013 3:48:27 PM UTC-5, SeokYun wrote:
>
> Hello all,
>
> I thought I have fixed the error, but MD is still not running.
>
> All the charges, geometry, and size of the super cell should be correct.
>
> I increased the EMAX as instructed, but it did not work as it resulted in 
> the same error.
>
> *** ERROR in build_neighbor_lists (MODULE fist_neighbor_lists) ***
>
>  ******************************************************************
>
>
>  *** GEOMETRY wrong or EMAX_SPLINE too small! ***
>
>
>  *** Program stopped at line number 619 of MODULE fist_neighbor_lists ***
>
>
>  ===== Routine Calling Stack ===== 
>
>
>             6 build_neighbor_lists
>
>             5 build_fist_neighbor_lists
>
>             4 list_control
>
>             3 fist_force_control
>
>             2 qs_mol_dyn_low
>
>             1 CP2K
>
> Could this be the problem with the compiler?
>
> Could someone help me figure out what could be the potential probelm?
>
> I attached the files, which are in .txt format.
>
> Thank you.
>
> Seok Yun
>
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