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To run the WIEN2k_12 use: 

 $ qsub program_script 

Copy script from /apps/bin/wien2k_12 and modify numeber of cpus (from 1 to 16 long.q): 

#$ -pe mpi 4

Then modify your command options (one before last line):

run_lapw -p -ec 0.0001 -cc 0.0001

 $ qsub ./wien2k_12 

Be sure that you have in your .bashrc :

export SCRATCH=/scratch/$USER

export WIENROOT=/apps/WIEN2k_12

export PATH=$PATH:$WIENROOT:.

export OMP_NUM_THREADS=1

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wien2k_12.txt · Last modified: 2013/04/17 12:24 by bednarek | | Show page
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