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 <kcbham...@gmail.com
<mailto:kcbham...@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.assm...@gmail.com
<mailto:elias.assm...@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/⟩
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
