[DFTB-Plus-User] Segmentation fault in REKS

[Crespi, Stefano]

Dear Ben,

thanks for the prompt answer!

I compiled this morning the source following the instructions on the site,
both the stable and the devel to check if the error was still there.
I compiled both of them using:

CMake 3.16.4-GCCcore-9.3.0
OpenBLAS 0.3.9-GCC-9.3.0
ScaLAPACK 2.1.0-gompi-2020a
OpenMPI 4.0.3-GCC-9.3.0
GCC 9.3.0

While testing, the stable version gives me an error in test 238 -
test_dptools (but I think this is because the cluster in which I am working
on have not loaded numpy by default)
The unstable one is a little bit more bumpy and gives errors also in the
solvents
 125 - dftb+_solvation/gbsa_param1 (Failed)
 126 - dftb+_solvation/gbsa_param2 (Failed)
 127 - dftb+_solvation/gbsa_param3 (Failed)
 238 - test_dptools (Failed)

I anyways tried the recipes' test with ssr. It works as a single point, but
adding Driver exits with the same error, both with stable and devel...
I think I am abit unlucky with this combination...

All the best

Stefano


On Sat, 3 Oct 2020, 15:57 Ben Hourahine, <benjamin.hourahine at strath.ac.uk>
wrote:

> 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
>
> --
>         Dr.  B.  Hourahine,  Senior  lecturer
>             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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