[Wien] Reg: k-point parallel submission of script to the HPC

pascal boulet pascal.boulet at univ-amu.fr
Tue Mar 6 15:31:09 CET 2012

Dear G.Shwetha ,

I might be wrong but the command in TiN.sh to submit the calculation
looks wrong.
My feeling is that you should substitute :
$WIENROOT/run_lapw -p -NI -ec .0000001 -I
echo $WIENROOT run_lapw -p -NI -ec .0000001 -I

Best regards

On 06/03/2012 10:27, shwetha gummula wrote:
> 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 is
> giving the job ID but in the status it is not showing any job ID (when
> we give the command qstat). It is creating the machine file but it is
> not showing any error in the error file and output file (it is not
> creating any other files). I just want to know whether the job is
> running or not, or whether it is problem with my script file?
> But when I submit with the command mode on the terminal like : giving
> run_lapw -ec 0.00001 it is working and creating other files.
> Please, Can any one help to solve this problem.
> Here I'm attaching the script file.
>                          Thanking You
> G.Shwetha
> shwetha.gummula at gmail.com <mailto:shwetha.gummula at gmail.com>
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Pascal Boulet, PhD, computational chemist
Aix-Marseille Université 
Laboratoire MADIREL
Avenue Normandie-Niemen
13397 Marseille Cedex 20
Tel. (+33) (0)413.55.18.10
Fax. (+33) (0)413.55.18.50
pascal.boulet at univ-amu.fr

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