[DFTB-Plus-User] help running the first calculation!

[Bálint Aradi]

Dear Vaneet, dear all,

I've analyzed the problem a little bit more.

Apparently, the gsl package is available on the "defaults" channel 
(pkgs/main/linux-64::gsl-2.7.1-h6e86dc7_1) as well as on the 
"conda-forge" channel (conda-forge/linux-64::gsl-2.7-he838d99_0). The 
latest versions on the two channels differ, and plumed (which is 
distributed via "conda-forge") needs the one from the "conda-forge" channel.

Depending on the order of the channels in your ~/.condarc file, conda 
will pick the wrong version (the one from "defaults"), which then would 
not work with plumed, causing to fail also DFTB+, which itself depends 
on plumed.

Therefore, it is important to ensure, that "conda-forge" comes 
**before** "defaults" in your ~/.condarc file:

channels:
   - conda-forge
   - defaults

If they are in this order, you should get the right versions of each 
dependency without having to downgrade packages manually.

I hope, this helps.

Best regards,

Bálint


On 08.02.23 14:41, Vaneet Saini wrote:
> Hi Bálint,
> 
> Although the fresh install didn't help, I downgraded gsl 2.7.1 to 2.7.0 
> manually using conda install gsl=2.7.0.
> It works fine now, thanks for your help.
> 
> Regards,
> Vaneet
> 
> On Wed, Feb 8, 2023 at 1:15 PM Bálint Aradi <aradi at uni-bremen.de 
> <mailto:aradi at uni-bremen.de>> wrote:
> 
>     Dear Vaneet
> 
>     it seems, that you have ended up with the wrong gsl version (2.7.1
>     instead of 2.7). Can you make a fresh install in a new
>     Miniconda/Mambaforge instance? I've just tried it, and I get gsl 2.7
>     installed along with dftb+ 22.2. I have issued
> 
>     mamba install dftbplus=22.2=nompi_*
> 
>     within a fresh mambaforge installation.
> 
>     Best regards,
> 
>     Bálint
> 
>     On 08.02.23 06:24, Vaneet Saini wrote:
>      > Dear all,
>      >
>      > I am trying to run my first calculation on dftb+ but I have
>     encountered
>      > an error. I hope you can help me resolve the issue.
>      >
>      > Here is the info:
>      >
>      > System: Ubuntu 20.04.5 LTS
>      >
>      > dftb+ version: dftbplus=22.2=nompi_*
>      >
>      > Error while running the dftb_in.hsd file:
>      >
>      > "dftb+: error while loading shared libraries: libgsl.so.25:
>     cannot open
>      > shared object file: No such file or directory"
>      >
>      > The default gsl library that got installed along with dftb+ in the
>      > virtual env is gsl 2.7. Please find the attached image.
>      >
>      > I would greatly appreciate any help in resolving this error.
>      >
>      > Regards,
>      >
>      > Vaneet
>      >
>      >
>      > ᐧ
>      >
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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/
>     <http://www.bccms.uni-bremen.de/cms/people/b-aradi/>
> 
> 
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> 
> 
> ᐧ
> 
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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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