[Wien] case.energy file after parallel run

[Choudhary,Kamal]

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

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130301/bd146245/attachment.htm>