[CP2K:4267] Re: MD Problem

[tarak karmakar]

Hi SeokYun,

I'm also facing the same problem while performing a QM/MM simulation of an
organic molecule in water. Could you please elaborate how you have
rectified the issue.

regards,
tarak


On Wed, Jan 23, 2013 at 11:43 AM, SeokYun <kimse... at gmail.com> wrote:

> 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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