[Wien] Problem Running Parallel Job

[Laurence Marks]

Wien2k works in parallel, which means that
a) The script is wrong
b) You do not have mpi compiled
c) Your OS/pbs is different
d) Something else

Without more information nobody can help you -- saying "that it does
not work" is not enough.

2011/11/12 Chinedu Ekuma <panaceamee at yahoo.com>:
> 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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>
>



-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu 1-847-491-3996
"Research is to see what everybody else has seen, and to think what
nobody else has thought"
Albert Szent-Gyorgi