qprep_newton

#!/bin/bash

################ job newton ################ 
#
# Usage:
# job_newton file.inp $NPROCS
#
# Where $NPROCS is the number of processors 
# 
################ job newton ################ 


#set variables
input="$1"
shift
job=${input%.*}
job_file="${job}".job
cpu="$1"
shift

#script PBS
{
  echo "#!/bin/bash" ;
  echo "#PBS -S /bin/bash" ;
  echo "#PBS -l nodes=1:ppn=$cpu" ;
  echo "#PBS -l mem=120GB" ;
  echo "#PBS -N $job" ;
  echo "#PBS -j oe" ;
  echo "#PBS -V" ;
  echo "export OMP_NUM_THREADS=$cpu" ;
  echo 'LOCAL=$(mktemp -d -p /mnt/scratch)' ;
  echo 'cat $''PBS_NODEFILE > ''$PBS_O_WORKDIR/.jobinfo' ;
  echo 'echo "$''LOCAL" >> $PBS_O_WORKDIR/.jobinfo' ;
  echo 'cp -f $''PBS_O_WORKDIR/*.{xyz,inp,gbw,opt,pot,hess} $LOCAL >& /dev/null' ;
  echo 'cd $''LOCAL' ;
  echo "/opt/local/orca-5.0.2/orca $input "'>& $'"PBS_O_WORKDIR/$job.out" ;
  echo 'cp -f $''(ls | grep -v ".inp\|.tmp") $PBS_O_WORKDIR' ;
  echo 'cd $''PBS_O_WORKDIR' ;
  echo 'rm -rf $''LOCAL' ;
} > $job_file