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

[shwetha gummula]

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.at>wrote:

> 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<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<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<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<shwetha.gummula at gmail.com>>
>> <mailto:shwetha.gummula at gmail.**com <shwetha.gummula at gmail.com> <mailto:
>> shwetha.gummula at gmail.**com <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
>>        **********
>>        Tel. (+33) (0)413.55.18.10
>>        Fax. (+33) (0)413.55.18.50
>>        **********
>>        pascal.boulet at univ-amu.fr <mailto:pascal.boulet at univ-**amu.fr<pascal.boulet at univ-amu.fr>
>> >
>>
>>        **********
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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<shwetha.gummula at gmail.com>
>> >
>>
>>
>>
>>
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>>
>
> --
>
>                                      P.Blaha
> ------------------------------**------------------------------**
> --------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
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