DFTD3 errors.

[wuxy92]

Dear developers,
I compiled the dftb+ with s-dftd3 library (21.2 version) and performed the calculation including DFTD3 Dispersion.
However, the calculation was exit with a Segmentation fault. If without DFTD3 correction, the calculation worked fine.
I'm confused by this error. Could you give me some advice?

Thanks.

xiaoyan

[aradi]

It may be an stack exhaustion problem with OpenMP. Could you try to unlimit the stack size in the shell, where you run DFTB+ from? (e.g. ulimit -s unlimited).

[wuxy92]

I downloaded it from Github. And I've used the ulimit -s unlimited command.

[wuxy92]

Sorry, I confused version 22.1 with 21.2 and version 22.1 works fine, thanks.

[aradi]

Perfect, I am happy to hear, that it works!

[wuxy92]

thank,