# create run file
NTH=1
[ ! -z "$1" ] && NTH=$1
WORKDIR=`pwd`
rf=`basename $WORKDIR`
cat > run_$rf <<-EOF
#!/bin/bash
#$ -S /bin/bash
#$ -cwd
#$ -pe smp $NTH

export LD_LIBRARY_PATH=/opt/intel/mkl/9.1.021/lib/em64t
../vasp.4.6-gamma/vasp

EOF

# submit job
qsub -q all.q run_$rf