[DFTB-Plus-User] segmentation fault occurred

[nkarimov]

Dear Ben,

Thank you for your response.
I did try different numbers for CouplingStrength. But same error.
Hopefully, Balint will help me. I have already sent him my inputs.

Thanks again,
Natalia


On 2018-06-14 04:59, Ben Hourahine wrote:
> A possible cause might be the CouplingStrength setting, which should
> have units specified for Nose-Hoover (otherwise its in atomic units).
> I'm surprised this would cause a segmentation fault though.
> 
> Regards
> 
> Ben
> 
> On 14/06/18 10:05, Bálint Aradi wrote:
>> Dear Natalia,
>> 
>>> ***  Geometry step: 2
>>> 
>>> forrtl: severe (174): SIGSEGV, segmentation fault occurred
>>> forrtl: severe (174): SIGSEGV, segmentation fault occurred
>>> forrtl: severe (174): SIGSEGV, segmentation fault occurred
>>> Job Done "
>>> 
>>> I did try to use different types of Thermostate and different 
>>> molecules
>>> (neutral and charged), but it did not fix a problem.
>>> I provide my input file.
>>> Maybe someone has an idea how it can be solved?
>> 
>> I don't see any obvious reasons, why it should segfault. Would it be
>> possible to send me a self containing example (including geometry and
>> SK-files), so that I can try to reproduce it? Provided, your geometry 
>> is
>> not too large.
>> 
>> Also, do you run the code in parallel?
>> 
>>   Best regards,
>> 
>>   Bálint
>> 
>> 
>> 
>> 
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