[Wien] case.energy file after parallel run

[alpa dashora]

Try x lapw2 -fermi -c -p. before this run x lapw1 -fermi -p also.

Hope it will work.

rgds,

On Sat, Mar 2, 2013 at 4:45 AM, Choudhary,Kamal <spicykamal at ufl.edu> wrote:

>  Hi
>
>  I am a beginner in WIEN2k. After running  parallel WIEN2k, I  tried to
> use case.energy file for optics run i.e. x lapw2 -fermi -c, but it fails
> with error. When I checked the case.energy file it was empty. The data was
> written on subnode files such as case.energy_1, case.energy_2 etc.
>  Catenating them won't be a good idea. But, I think all these data should
> be reduced to the headnode file i.e. case.energy. I used the following
> submission script. Could anyone please tell me how to solve this problem.
>  #! /bin/bash
> #PBS -N Work
> #PBS -o wien2k.out
> #PBS -e wien2k.err
> #PBS -j oe
> #PBS -m abe
> #PBS -l walltime=100:20:00
> #PBS -l nodes=4:ppn=8
> #PBS -l pmem=7gb
> #PBS -q submit
>
>  module load intel openmpi wien2k
>
>  cd $PBS_O_WORKDIR
>
>
>  #----------- writing .machine file -------------
> rm .machines*
> echo '#' > .machines
> echo "granularity:1" > .machines
> echo "extrafine:1" >> .machines
> #nodes=$(cat $PBS_NODEFILE)
> #for node in $nodes; do
> #  echo 1:$node >> .machines
> #done
>
>  awk '{print "1:"$1":1"}' $PBS_NODEFILE >> .machines
>
>  run_lapw -p
>
>  Best Regards
> Kamal Choudhary
> University of Florida
>
>
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>
>


-- 
Alpa Dashora
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