wpsoft.pbs

#!/bin/bash
#PBS -j oe -m n -q x2680v4 -l nodes=1:ppn=12 -l walltime=48:00:00

# Submit this script as
#   qsub -v RUNTYPE=XX [-N jobname] wpsoft.pbs
# where XX = init, dyn, an
# -N jobname is optional; useful if multiple jobs are running at once.
# Add -l walltime=d:h:m:s if needed

# This ends to be given in the qsub command
if [ -z "$RUNTYPE" ]; then
	echo "RUNTYPE not specified. Needs to be init, dyn, an"
	exit 1
fi

case $RUNTYPE in
	dyn ) EXEC="dyn_3D_case14.exe";;
	init) EXEC="init_3D_parallel.exe";;
	an  ) EXEC="testanal.exe";;
	*   ) echo "RUNTYPE invalid. Needs to be init, dyn or an. Exiting."; exit 1 ;; 
esac


# Files in input_data to be copied
# ------
# Modify these as needed
HERMITE="Gauss_Hermite_nodes.dat Gauss_Hermite_weights.dat" 
SODVR_PTS=$(echo sodvr_pts_{1,10,29}.dat)
SODVR_TO_ANH=$(echo sodvr_2_anharm_{1,10,29}.dat)
ANH_TO_PODVR=$(echo anharm_2_podvr_{1,10,29}.dat)
ANHEIGS="Eigenvectors_1_10_29_3d_18_17_7_size.dat" # Eigvals_1_10_twodim_18_17_size.dat"
POTFILE="Potential_3D_extended_bound_chk.bin"
INITWP="Q1_Q10_Q29_init_case14.bin"
QUANTA="3D_quanta_arr_dyn.dat"
ANHBASIS=$(echo Q{1,10,29}_anhbasis_val_3D_dyn.dat)
# Final copy list is all the above
COPYIN="$HERMITE $SODVR_PTS $SODVR_TO_ANH $ANH_TO_PODVR $ANHEIGS  $POTFILE
$INITWP $QUANTA $ANHBASIS"

# Make the job run directory and subdirectories
# -----------
nn=`expr index $PBS_JOBID '.'` # Extract the job number from PBS_JOBID
JOBNUM=${PBS_JOBID:0:$(($nn-1))}
unset nn
RUNDIR=/scratch/$USER/wp/PBS_$JOBNUM
mkdir -p $RUNDIR
mkdir $RUNDIR/bin $RUNDIR/input_data $RUNDIR/output_data



# Copy files in
# -----------
echo -n "On node: "; hostname
echo "---------------"
cd $PBS_O_WORKDIR # Go to the directory where the job was launched

export OMP_NUM_THREADS=12

cp bin/$EXEC $RUNDIR/bin
echo "Copied the binary $EXEC to bin/" 
cd input_data
echo "Copying data files to input_data/"
for j in $COPYIN; do
	if [ ! -f $j ]; then
		echo "Oops! Files $j doesn't exist. Perhaps an error in the file name?"
		echo "Exiting"
		exit 1
	fi
	cp -p $j $RUNDIR/input_data
	echo "  Copied $j"
done
cd ..

# Run job
# -----------
source /opt/rh/devtoolset-8/enable # CRITICAL
#gcc -v
echo "---------------"
echo "Copying complete. Starting run."
echo -n "Start  : "; date
echo "---------------"
cd $RUNDIR # In the job directory
cd bin
time ./$EXEC 
cd ..
echo "---------------"
echo -n "End    : "; date

echo "$EXEC"

dynstr="dyn_3D_case14.exe"
initstr="init_3D_parallel.exe"
teststr="testanal.exe"

# Copy results back
# -----------
#WARNING: Files may get overwritten if they have the same name.
#So you need to ensure name uniqueness.
if [[ "$EXEC" != "$initstr" ]]; then
	cp -p output_data/Q1_Q10_Q29_* $PBS_O_WORKDIR/output_data
	echo "copying output files to output_data folder in work directory"
else
	cp -p input_data/3D* $PBS_O_WORKDIR/input_data
	echo "copying initial state to input_data folder in work directory"
fi


# Job complete ... cleanup
cd ..
rm -rf PBS_$JOBNUM

# EOF #