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>>> > > > > > > _______________________________________________ > > Wien mailing list > > Wien at zeus.theochem.tuwien.ac.at > <mailto:Wien at zeus.theochem.tuwien.ac.at> > <mailto:Wien at zeus.theochem.tuwien.ac.at > <mailto:Wien at zeus.theochem.tuwien.ac.at>> > > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > -- > Pascal Boulet, PhD, computational chemist > Aix-Marseille Universit? > 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>> > > ********** > https://sites.google.com/a/univ-provence.fr/pb-comput-chem > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > * > * Anglais > * Fran?ais > > * Anglais > * Fran?ais > > <javascript:void(0);> > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > <mailto:Wien at zeus.theochem.tuwien.ac.at> > <mailto:Wien at zeus.theochem.tuwien.ac.at > <mailto: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 <mailto:shwetha.gummula at gmail.com> > <mailto:shwetha.gummula at gmail.com > <mailto:shwetha.gummula at gmail.com>> > > > > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > <mailto:Wien at zeus.theochem.tuwien.ac.at> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > > -- > > 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 > <mailto:blaha at theochem.tuwien.ac.at> WWW: > http://info.tuwien.ac.at/theochem/ > -------------------------------------------------------------------------- > > > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > <mailto:Wien at zeus.theochem.tuwien.ac.at> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > > > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120309/dc9f6aca/attachment.htm>