[Wien] wien2k installation: XSEDE

[Peter Blaha]

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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