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

[Peter Blaha]

You already got the answer previously:

The line:
   echo $WIENROOT run_lapw -p -NI -ec .0000001 -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 teach you the meaning
of each line.

Am 09.03.2012 05:44, schrieb shwetha gummula:
> 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 problem yet. Please can any one help me regarding this. 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. Here I am attaching the script file.
>
>           Thanking you
>
>   Regards
> G.Shwetha
> shwetha.gummula at gmail.com <mailto:shwetha.gummula at gmail.com>
>
>
>
>
> On Tue, Mar 6, 2012 at 9:33 PM, shwetha gummula <shwetha.gummula at gmail.com <mailto:shwetha.gummula at gmail.com>> wrote:
>
>
>
>     On Tue, Mar 6, 2012 at 8:01 PM, pascal boulet <pascal.boulet at univ-amu.fr <mailto: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> <mailto: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
>         France
>         **********
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>         **********
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>         **********
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>
>     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 <mailto:shwetha.gummula at gmail.com>
>
>
>
>
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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