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