[Wien] optic program crashed

[Gavin Abo]

Before you ran the job file, did you create case.inop from the templates:

cp $WIENROOT/SRC_templates/case.inop X.inop

and edit it in a text editor (like nano):

nano X.inop

where X is the name you used for your calculation.

Maybe "x lapw2 -qtl" crashed in an earlier calculation such that QTL did 
not get changed back to TOT [ 
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10508.html 
].  In WIEN2k versions older than 14.2, it could also happen due to a 
bug [ 
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg11165.html 
].

On 2/18/2016 12:56 PM, Dr. K. C. Bhamu wrote:
> Two more issue:
>
> I did not find case.inop file while x lapw2 -fermi -p was ran 
> successfully.
> in case.in2 TOT was automatically changed to QTL.
>
> regards
> Bhamu
>
>
> **
>
> On Thu, Feb 18, 2016 at 10:07 PM, Dr. K. C. Bhamu <kcbhamu85 at gmail.com 
> <mailto:kcbhamu85 at gmail.com>> wrote:
>
>     Yes, x lapw1 -p -band
>     X lapw2 -band -qtl -p ran successfully.
>
>     Regards
>     Bhamu
>
>     On 18-Feb-2016 10:01 pm, "Elias Assmann" <elias.assmann at gmail.com
>     <mailto:elias.assmann at gmail.com>> wrote:
>
>         On 02/18/2016 04:31 PM, Dr. K. C. Bhamu wrote:
>         > [1] 1371
>         > ssh: connect to host nid01855 port 204: Connection refused^M
>
>         This is the relevant message, I think.
>
>         Two guesses what could be happening:
>
>          1. You have not set up the passwordless ssh login that k-parallel
>         Wien2k requires (try the command ‘ssh-copy-id’).
>
>          2. You are on a cluster that permits ssh only to nodes that are
>         allocated to your job but you are trying to connect to other
>         nodes (e.g.
>         due to a stale ‘.machines’).
>
>         Actually, my guess is no. 2 since no. 1 should show a password
>         prompt
>         instead.  Do any k-parallel jobs work?
>
>
>                 Elias
>
>
>         --
>         Elias Assmann
>         Institute of Theoretical and Computational Physics
>         TU Graz                   ⟨https://itp.tugraz.at/⟩
>
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