[Wien] lapw2para very slow

[Atta-fynn, Raymond]

Dear Prof. Blaha,
thank you very much for your response. 
 
First of all, the CPU time is normal but the elapsed time 
is very big. I'll discuss this with the sys admin.
 
In the meantime, I would like to try 
your suggestion. How do I define the local SCRATCH VARIABLE on  
each node. If a calculation is done and I have case.vector 
files the SCRATCH directory on individual nodes, how do 
I retrieve them for the DOS calculation, for example. 
Is it possible to include your suggestion to the pbs 
job script. Please find below my pbs script for an 18 k-point job.
 
=========================================
 
#!/bin/bash
#PBS -l walltime=3400:00:00
#PBS -l nodes=3:ppn=2
#PBS -o testrun.out
#PBS -e testrun.err
#PBS -q default
#PBS -N bulk
#PBS -j oe

cd $PBS_O_WORKDIR
 
# Find free nodes
for NODE in `cat $PBS_NODEFILE | sort -u`; do
        ssh $NODE /opt/mpich/p4-intel/sbin/cleanipcs
done
 
#create .machines file with 3 k-points per processor 
rm -f .machines
awk '{print "3:"$1}' $PBS_NODEFILE > .machines
echo 'granularity:1' >>.machines

/opt/mpiexec/bin/mpiexec runsp_lapw -p -so -i 100 -ec 0.000001
 
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