[DFTB-Plus-User] segmentation fault occurred

[Ben Hourahine]

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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-- 
      Dr. B. Hourahine, SUPA, Department of Physics,
    University of Strathclyde, John Anderson Building,
            107 Rottenrow, Glasgow G4 0NG, UK.
    +44 141 548 2325, benjamin.hourahine at strath.ac.uk

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