vasp_tools/runvasp_rx200_gamma

   1 # create run file
   2 NTH=1
   3 [ ! -z "$1" ] && NTH=$1
   4 WORKDIR=`pwd`
   5 rf=`basename $WORKDIR`
   6 cat > run_$rf <<-EOF
   7 #!/bin/bash
   8 #$ -S /bin/bash
   9 #$ -cwd
  10 #$ -pe smp $NTH
  11
  12 export LD_LIBRARY_PATH=/opt/intel/mkl/9.1.021/lib/em64t
  13 ../vasp.4.6-gamma/vasp
  14
  15 EOF
  16
  17 # submit job
  18 qsub -q all.q run_$rf
  19
  20