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

[shwetha gummula]

On Tue, Mar 6, 2012 at 8:01 PM, pascal boulet <pascal.boulet at univ-amu.fr>wrote:

> 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
> for:
> echo $WIENROOT run_lapw -p -NI -ec .0000001 -I
>
> Best regards
> Pascal
>
> 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>
> >
> >
> > _______________________________________________
> > Wien mailing list
> > Wien at zeus.theochem.tuwien.ac.at
> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
> --
> Pascal Boulet, PhD, computational chemist
> Aix-Marseille Université
> Laboratoire MADIREL
> Avenue Normandie-Niemen
> 13397 Marseille Cedex 20
> France
> **********
> Tel. (+33) (0)413.55.18.10
> Fax. (+33) (0)413.55.18.50
> **********
> pascal.boulet at univ-amu.fr
> **********
> https://sites.google.com/a/univ-provence.fr/pb-comput-chem
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>    *
>    * Anglais
>    * Français
>
>    * Anglais
>    * Français
>
> <javascript:void(0);>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>

Dear Pascal and Wien2k users,
             Thank you for your reply. We already tried by substituting echo
$WIENROOT run_lapw -p -NI -ec .0000001 by $WIENROOT/run_lapw -p -NI -ec
.0000001 -I but  no change we observed.

Thanking you


Regards
G.Shwetha
shwetha.gummula at gmail.com
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120306/f1d27bb1/attachment.htm>