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<div style="direction: ltr;font-family: Tahoma;color: #000000;font-size: 10pt;">Hi
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<div>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.</div>
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<div>#! /bin/bash</div>
<div>#PBS -N Work</div>
<div>#PBS -o wien2k.out</div>
<div>#PBS -e wien2k.err</div>
<div>#PBS -j oe</div>
<div>#PBS -m abe</div>
<div>#PBS -l walltime=100:20:00</div>
<div>#PBS -l nodes=4:ppn=8</div>
<div>#PBS -l pmem=7gb</div>
<div>#PBS -q submit</div>
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<div>module load intel openmpi wien2k</div>
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<div>cd $PBS_O_WORKDIR</div>
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<div>#----------- writing .machine file -------------</div>
<div>rm .machines*</div>
<div>echo '#' > .machines</div>
<div>echo "granularity:1" > .machines</div>
<div>echo "extrafine:1" >> .machines</div>
<div>#nodes=$(cat $PBS_NODEFILE)</div>
<div>#for node in $nodes; do</div>
<div># echo 1:$node >> .machines</div>
<div>#done</div>
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<div>awk '{print "1:"$1":1"}' $PBS_NODEFILE >> .machines</div>
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<div>run_lapw -p</div>
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<div>Best Regards</div>
<div>Kamal Choudhary</div>
<div>University of Florida</div>
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