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

[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




On Tue, Mar 6, 2012 at 9:33 PM, shwetha gummula
<shwetha.gummula at gmail.com>wrote:

>
>
> 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
>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>>
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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
>
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