[Wien] wien2k installation: XSEDE

[Dr. K. C. Bhamu]

Dear Bushra,

I hope you are using the same cluster you are using before (NERSC:
cori/edison).
>From your job file it seems that you want to submit job on edison (28
cores).
Please make sure that edison is still working. My available information
says that edison has retired now. Please confirm from the system admin.
I would suggest you to submit job on cori. A job file is there on web-page
of NERSC.

Anyway, please send the details as Prof. Peter has requested so that he can
help you.


Regards
Bhamu





On Mon, Nov 4, 2019 at 1:14 PM Peter Blaha <pblaha at theochem.tuwien.ac.at>
wrote:

> What means:  " does not work" ??
>
> We need details.
>
> On 11/3/19 10:48 PM, BUSHRA SABIR wrote:
> > Hi experts,
> > I am working on super computer with WIEN2K/19.1 and using the following
> > job file, but this job file is not working for parallel run of LAPW1.
> > Need help to improve this job file.
> > #!/bin/bash
> > #SBATCH -N 1
> > #SBATCH -p RM
> > #SBATCH --ntasks-per-node 28
> > #SBATCH -t 2:0:00
> > # echo commands to stdout
> > # set -x
> > module load mpi
> > module load intel
> > export SCRATCH="./"
> >
> > #rm .machines
> > #write .machines file
> > echo '#' .machines
> > # example for an MPI parallel lapw0
> > #echo 'lapw0:'`hostname`'  :'$nproc >> .machines
> > # k-point and mpi parallel lapw1/2
> >
> > echo '1:'`hostname`':1' >> .machines
> > echo '1:'`hostname`':1' >> .machines
> > echo '1:'`hostname`':1' >> .machines
> > echo '1:'`hostname`':1' >> .machines
> > echo '1:'`hostname`':1' >> .machines
> > echo '1:'`hostname`':1' >> .machines
> > echo '1:'`hostname`':1' >> .machines
> > echo '1:'`hostname`':1' >> .machines
> > echo '1:'`hostname`':1' >> .machines
> > echo '1:'`hostname`':1' >> .machines
> > echo '1:'`hostname`':1' >> .machines
> > echo '1:'`hostname`':1' >> .machines
> > echo '1:'`hostname`':1' >> .machines
> > echo '1:'`hostname`':1' >> .machines
> > echo '1:'`hostname`':1' >> .machines
> > echo '1:'`hostname`':1' >> .machines
> > echo '1:'`hostname`':1' >> .machines
> > echo '1:'`hostname`':1' >> .machines
> > echo '1:'`hostname`':1' >> .machines
> > echo '1:'`hostname`':1' >> .machines
> > echo '1:'`hostname`':1' >> .machines
> > echo '1:'`hostname`':1' >> .machines
> > echo '1:'`hostname`':1' >> .machines
> > echo '1:'`hostname`':1' >> .machines
> > echo '1:'`hostname`':1' >> .machines
> > echo '1:'`hostname`':1' >> .machines
> > echo '1:'`hostname`':1' >> .machines
> > echo '1:'`hostname`':1' >> .machines
> >
> > echo 'granularity:1' >>.machines
> > echo 'extrafine:1' >>.machines
> > export SCRATCH=./
> > runsp_lapw -p -ec 0.000001 -cc 0.0001 -i 40 -fc 1.0
> >
> >
> >   Bushra
> >
> >
> > ------------------------------------------------------------------------
> >
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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    WIEN2k: http://www.wien2k.at
> WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
> --------------------------------------------------------------------------
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