[Wien] Reg: k-point parallel submission of script to the HPC
Gavin Abo
gsabo at crimson.ua.edu
Fri Mar 9 16:43:07 CET 2012
In addition to changing the 'first' occurrence of
echo $WIENROOT run_lapw -p -NI -ec .0000001 -I
to
$WIENROOT/run_lapw -p -NI -ec .0000001 -I
(or run_lapw -p -NI -ec .0000001 -I)
Also, check the line:
export SCRATCH=`mktemp -d -p /tmp/$USER/wien2k/`
It might just need to be:
export SCRATCH=`/tmp/$USER/wien2k/`
because the following in the script might have problems with "mktemp -d
-p" in the SCRATCH variable:
mkdir -p $SCRATCH
and
rm -rf $SCRATCH
On 3/9/2012 2:51 AM, shwetha gummula wrote:
> 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 <mailto:shwetha.gummula at gmail.com>
>
> On Fri, Mar 9, 2012 at 12:58 PM, Peter Blaha
> <pblaha at theochem.tuwien.ac.at <mailto: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>
> <mailto: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>
> <mailto: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>
> <mailto: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>>
> <mailto: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
> **********
> 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>
> <mailto:pascal.boulet at univ-amu.fr
> <mailto: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>
> <mailto:shwetha.gummula at gmail.com
> <mailto: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
> Email: blaha at theochem.tuwien.ac.at
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