MD Problem

SeokYun kimse... at gmail.com
Wed Jan 23 07:13:47 CET 2013


I'm sorry. 

I figured out what is wrong with my files.

Thank you.

On Tuesday, January 22, 2013 5:24:07 PM UTC-5, SeokYun wrote:
>
> Hello all,
>
>
> I was trying to run my molecular dynamics calculation, but I obtained this 
> error that I'm not so sure how to fix.
>
>
> *** 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
>
>
> Referring to the old posts, I try to fix the error, but I wasn't able to 
> do so. 
>
> I looked over the geometry of my molecules multiple times and I don't see 
> anything wrong with it. I also tried to increase EMAX_SPLINE as instructed, 
> but it did not work. It produced exactly the same error.
>
>
> The size of the supercell should also be correct because I calculated and 
> made sure that the dimensions are correct.
>
>
> Could this be a problem with the compiler or is there anything wrong with 
> the files?
>
>
> I attached all my files. It's all in .txt file as it did not allow me to 
> attach files other than .txt.
>
>
> Thank you very much.
>
>
> SeokYun
>
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