[DFTB-Plus-User] Segmentation fault in REKS

Ben Hourahine benjamin.hourahine at strath.ac.uk
Sat Oct 3 15:57:30 CEST 2020


Hello Stefano,

this _should_ have worked, but hits a bug that was fixed since the last
release. If you can compile the current development code from github
that will run successfully, or the 20.2 release should be in ~November.

Regards

Ben

On 02/10/2020 18:49, Crespi, Stefano wrote:
> Hello,
>
> I wanted to ask if it is possible to optimize molecules using reks.
> I am very new to the code and I am now starting some test runs.
> I am modifying the si-sa-reks examples from the recipes, adding Driver
> to try to perform the optimization
> No matter which driver I am adding, the code just ends after one cycle
> with

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            SUPA, Department  of  Physics,
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