[Wien] Problem Running Parallel Job

[Chinedu Ekuma]

Dear Wien2k Users,
We recently installed wien2k version 11 on my cluster to run in parallel. Below is the pbs script we use for it but our computer administrator has said that it does not run in parallel. Could you kindly help us with rectifying the problem. Thanks in anticipation for your help.

 

#PBS -l walltime=14:20:0     
#PBS -j oe
#PBS -N 
#This is necessary on my pbs cluster:
#setenv SCRATCH /scratch/

# change into your working directory
cd "$WORKDIR"

#start creating .machines
cat $PBS_NODEFILE |cut -c1-7 >.machines_current
set aa=`wc .machines_current`
echo '#' > .machines

# example for an MPI parallel lapw0 
echo -n 'lapw0:' >> .machines
set i=1
while ($i < $aa[1] )
echo -n `cat $PBS_NODEFILE |head -$i | tail -1` ' ' >>.machines
@ i ++
end
echo  `cat $PBS_NODEFILE |head -$i|tail -1` ' ' >>.machines

#example for k-point parallel lapw1/2
set i=1
while ($i <= $aa[1] )
echo -n '1:' >>.machines
head -$i .machines_current |tail -1 >> .machines
@ i ++
end
echo 'granularity:1' >>.machines
echo 'extrafine:1' >>.machines

#define here your WIEN2k command

runsp_lapw -p -i 40 -cc 0.0001 -I



Regards?
Chinedu Ekuma  Ekuma
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