Problem with GEO_CHECK and neighbor list distances

[ghislain.m... at gmail.com]

It is very clear indeed but I thought setting GEO_CHECK to FALSE will 
prevent that to happen. It should not try to check how far apart two atoms 
are, or, at the very least should keep running nevertheless...

On Tuesday, March 31, 2015 at 2:35:06 AM UTC-4, Matthias Krack wrote:
>
> Hi,
>
> I think the warning message is quite clear. It suggests to check the 
> distance between the atoms 20 and 16 which seems to be only ~0.014bohr.
>
> Matthias
>
> On Tuesday, 31 March 2015 03:24:41 UTC+2, ghisla... at gmail.com wrote:
>>
>> Dear all, 
>>
>> I want to run a MD simulation but I keep having the following error : 
>>
>>
>> WARNING| Particles:      20     16 at distance [au]:     0.01375741 less 
>> than:      0.01889726; increase EMAX_SPLINE.
>>  ******************************************************************
>>  *** ERROR in build_neighbor_lists (MODULE fist_neighbor_lists) ***
>>  ******************************************************************
>>  *** GEOMETRY wrong or EMAX_SPLINE too small! ***
>>  *** Program stopped at line number 623 of MODULE fist_neighbor_lists ***
>>
>>
>> I added the GEO_CHECK F option but it keeps returning the same error .. 
>> Does anyone know why it does not take into account this section of the 
>> input file? 
>>
>> Input and output files attached.
>>
>> Thank you in advance for your help,
>> G
>>
>>
>>
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