To run wien2k on max 8 cpus: qsub wien In your .bashrc add: export WIENROOT=/apps/wien2k_08_3 export PATH=/apps/wien2k_08_3/:/apps/bin/:$PATH your wien script should contain: ---------------------- # -pe orte 8 export WIENROOT=/apps/wien2k_08_2 export PATH=$WIENROOT:$PATH export SCRATCH=/scratch/$1 ----------------------- Line below contains number of cpus... # -pe orte 8 ---- Newer version of WIEN2K /apps/WIEN2K_09 or /apps/WIEN2K_09.02 OR /apps/WIEN2K_10 So modify your paths accordingly