[DFTB-Plus-User] Calcultions with DFTB-D4 - setting parameters

[Bálint Aradi]

Dear Daniele,

welcome in the community and thanks for the bug report!

Just as a shot in the black as it seems to crash in an OpenMP directive:
Try to set your stack limit to unlimited (ulimit -s unlimited).

Otherwise, if it still crashing, could you post this together with the
input file (so that we can reproduce it) as an issue on GitHub?

https://github.com/dftbplus/dftbplus/issues

Thanks in advance!

  Best regards,

  Bálint


On 7/14/21 2:30 PM, daniele.veclani at isof.cnr.it wrote:
> Dear users,
> 
> I am Daniele Veclani and I'm new to DFTB+ world. I want to use DFTB+ to
> perfom some calculation with DFT-D4. I tried to create an input file
> that included D4 dispersion corrections  by adding the following lines:
> 
>   Dispersion = DftD4 {
>    s8 = 2.7711819
>    s9 = 0
>    a1 = 0.4681712
>    a2 = 5.2918629
>   }
> }
> 
> However the calculation crashes immediately with the following error:
> 
> " Program received signal SIGSEGV: Segmentation fault - invalid memory
> reference.
> 
> Backtrace for this error:
> #0  0x5654f3f in ???
> #1  0x8fa5f8 in __dftbp_coordnumber_MOD_getcoordinationnumber._omp_fn.0
>         at
> /home/aradi/ramdisk/gnu/dftb+/prog/dftb+/lib_dftb/coordnumber.f90:488
> #2  0x562644d in gomp_thread_start
>         at ../.././libgomp/team.c:123
> #3  0x564a74d in ???
> #4  0x56fbbf2 in ???
> #5  0xffffffffffffffff in ???
> srun: error: cerbero: task 0: Segmentation fault (core dumped)"
> 
> If anyone could offer some information about this error, or an example
> of an input file which can be used to calculate with DFTB-D4, I’ll be
> very appreciated.
> 
> Best regerds,
> Daniele Veclani
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-- 
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.bccms.uni-bremen.de/cms/people/b-aradi/


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