ORCA Submission Script

#This script is for making an ORCA submission script

#This script was used for orca_4_0_0_2

#!/bin/bash

echo "setting up go script "
file=orca_run.sh

echo "#SBATCH --array=" >> $file
echo "#SBATCH --nodes=1" >> $file
echo "#SBATCH --ntasks=1" >> $file
echo "#SBATCH --time=30:00:00" >> $file
echo "#SBATCH -e `pwd` -o `pwd`" >> $file 
echo "#SBATCH -p guest --job-name=H2Wb.qsh" >> $file
echo " " >> $file
echo "time" >> $file
echo " " >> $file
echo ". /etc/profile.d/slurm.sh" >> $file
echo " " >> $file
echo 'ID=`printf "%0*d\n" 4 ${SLURM_ARRAY_TASK_ID}`' >> $file
echo 'cd $SLURM_SUBMIT_DIR' >> $file
echo 'name=`ls q$ID.*.inp`' >> $file
echo " " >> $file
echo "module unload Openmpi" >> $file
echo 'shtcut="/export/applications"' >>  $file
echo " " >> $file
echo 'export LD_LIBRARY_PATH=/export/apps/Intel/composer_xe_2013.4.183/compiler/lib/intel64:/export/zimmerman/khyungju/OpenMPI/2.0.2/lib:$LD_LIBRARY_PATH' >> $file
echo 'export PATH=//export/zimmerman/khyungju/OpenMPI/2.0.2/bin:$PATH' >> $file
echo " " >> $file
echo 'cp $name $SLURM_LOCAL_SCRATCH' >> $file
echo 'cd $SLURM_LOCAL_SCRATCH' >> $file
echo '/export/zimmerman/khyungju/orca_4_0_0_2_linux_x86-64/orca $name > $SLURM_SUBMIT_DIR/$name.out' >> $file
echo " " >> $file
echo "wait" >> $file