[Wien] PBS run

[Gavin Abo]

Does lapw0 exist in your WIEN2k directory (/home/sjana/WIEN2k_14.2)?

Maybe #PBS -V is needed [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15985.html 
].

On 9/8/2017 1:42 AM, Subrata Jana wrote:
> Dear All,
>  I am trying to run WIEN2k parallel. My shell script is looking like 
> this. However, in the out.log file it is showing
> ----------------------------------------------
> lapw0: Command not found.
>
> >   stop error
> -----------------------------------------------
>
> please help.
>
> ############### script ##############################
>
> #!/bin/bash
> #PBS -N wien2k
> #PBS -o out.log
> #PBS -j oe
> #PBS -l nodes=1:ppn=1
>
> # Load Intel environment
> source 
> /apps/intel_2016_u2/compilers_and_libraries_2016.2.181/linux/bin/compilervars.sh 
> intel64
>
> cd /home/sjana/WIEN2k/PBE/C_pbe
> rm -f .machines
> echo '#' > .machines
> echo 'granularity:1' >>.machines
> awk '{print "1:"$1":1"}' $PBS_NODEFILE >>.machines
> echo 'extrafine:1' >>.machines
> /home/sjana/WIEN2k_14.2/run_lapw -p -i 40 -ec .0001 -I
>
> Regards,
> S. Jana