Dear Prof. Peter Blaha and Wien2k users,
We are trying to submit k-point parallelization jobs to HPC
through script file (qsub case.sh). It is showing job ID but it is not
running (not showing any error). This mail I posted to wien2k user list
earlier also but I didn't solved the
You already got the answer previously:
The line:
echo $WIENROOT run_lapw -p -NI -ec .001 -I
does not execute anything.
Try out such a line in a terminal window.
If you want to use a supercomputer, you need to learn some basic Linux.
Who wrote the nice script ? He should be able to
Dear Prof. Peter Blaha and Wien2k users,
Thank you very much for the reply. We will try to do this.
Thanking you
Regards
G.Shwetha
shwetha.gummula at gmail.com
On Fri, Mar 9, 2012 at 12:58 PM, Peter Blaha
pblaha at theochem.tuwien.ac.atwrote:
You already got the answer
In addition to changing the 'first' occurrence of
echo $WIENROOT run_lapw -p -NI -ec .001 -I
to
$WIENROOT/run_lapw -p -NI -ec .001 -I
(or run_lapw -p -NI -ec .001 -I)
Also, check the line:
export SCRATCH=`mktemp -d -p /tmp/$USER/wien2k/`
It might just need to be:
export
The SCRATCH line is fine. The backticks cause the shell to execute the
command contained within them and load the output (a full path to a new
temporary directory) into the environment variable.
--
Eamon McDermott
M.Sc Student
Physics and Engineering Physics
University of Saskatchewan
Dear Wien2k users,
Thank you Gavin Abo, Eamon McDermott for the valuable reply.
Thanking you
Regards
G. Shwetha
shwetha.gummula at gmail.com
On Fri, Mar 9, 2012 at 9:26 PM, Eamon McDermott eamon.mcdermott at
usask.cawrote:
The SCRATCH line is fine. The
Dear P.Blaha and Wien2k Users,
We are using WIEN2k 11.1 on Red Hat 5.6 version in our HPC. We
have Intel 10 version Fortran compiler in our machine. We are trying to
submit the job using the PBS Script file for k-point parallelization. When
we submitting the job using qsub case.sh, it
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