[DFTB-Plus-User] Segmentation fault in REKS

[Crespi, Stefano]

Dear Ben,
I recompiled the source and it works!
The errors in reks that I reported in my last email happened because I
forgot to re-link dftb+ and I was still running the precompiled binaries
instead of the one compiled by me.
thanks again for your suggestions.
Stefano


On Sat, Oct 3, 2020 at 4:50 PM Crespi, Stefano <s.crespi at rug.nl> wrote:

> 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
>>
>> The  Department is  a partner  in SUPA,  the Scottish
>>             Universities Physics Alliance
>>
>> The University  of Strathclyde  is a  charitable body,
>>        registered in Scotland, number SC015263
>>
>>
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>

-- 
Dr. Stefano Crespi, Ph.D.

Feringa Research Group
Stratingh Institute for Chemistry
University of Groningen
Nijenborgh 4
9747 AG Groningen
The Netherlands

E-mail stecrespi01 at gmail.com;  s.crespi at rug.nl

http://www.benferinga.com/
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