Replaced old job scripts with new ones that include verification of the results.

gpaw/scripts/affinity-wrapper.sh

-#!/bin/bash
-# An affinity wrapper for KNCs.
-#   As arguments, it expects first the number of processes per node
-#   followed by the command to run (and any possible arguments to it).
-
-# get some information about the job
-ppn=$1
-shift
-rank=$PMI_RANK
-nmpi=$PMI_SIZE
-
-# echo "RANK", $PMI_RANK
-
-# number of devices in the system
-ndev=2
-
-# number of cores per device
-nphcores=61
-nphcores=$((nphcores - 1))
-
-# number of threads per physical core
-tpc=4
-
-# ranks per device
-rpd=$((ppn / ndev))
-if [ "$rpd" == "0" ]; then
-    rpd=1
-fi
-
-# physical cores per device
-ncores=$((nphcores / rpd))
-
-# partition number of the current rank on its device
-partition=$((rank % rpd))
-
-# offset for the current rank
-offset=$((ncores * partition))
-
-# build core selection string
-select="${ncores}c,${tpc}t,${offset}o"
-
-# fire up the actual run
-log="affinity-`printf %03d $rank`.log"
-rm -f $log
-echo "host `hostname` rank `printf %03d $rank` - $select " |& tee -a $log
-env | grep PYMIC |& tee -a $log
-PYMIC_KMP_AFFINITY=compact,verbose PYMIC_KMP_PLACE_THREADS=$select $@ |& tee -a $log

gpaw/scripts/job-BSC-MareNostrum4-skylake.slurm

+#! /bin/bash -l
+#SBARCH -N 21
+#SBATCH -n 1000 -c 1
+#SBATCH --time 2:00:00
+#SBATCH -J GPAWbench
+#SBATCH --qos prace
+#
+
+inputfile=../input.py
+benchmark_size='large'
+csv_summary="BSC_${benchmark_size}_${SLURM_JOB_ID}_${SLURM_NTASKS}.csv"
+module_20_1=GPAW-UEABS/20.1.0-Python38-FFTW-icc
+module_20_10=GPAW-UEABS/20.10.0-Python39-FFTW-icc
+
+# The next one is not a system module but one that was used to do the settings
+# for the project.
+module load UEABS/2.2
+
+srun_options=''
+
+echo -e "\nWorking in: $(pwd)\n"
+echo -e "Modules loaded:\n"
+module list
+echo -e "Slurm environment:\n$(env | grep SLURM_)\n"
+echo -e "\nJob script:\n"
+cat $0
+echo -e "\n\n"
+
+#
+# Check the results
+#
+function print_header {
+
+    echo '"Module", "python/gpaw/ase/numpy/scipy", "tasks", "time", "iterations", "dipole", "fermi", "energy", "check", "Job ID"' >$1
+
+}
+
+function print_results {
+
+	output=$1
+	summary=$2
+	module=$3
+
+    . ../bounds.sh
+
+    python_version=$(python -V | awk '{print $2}')
+    gpaw_version=$(srun -n 1 -c 1 python -c "import gpaw ; print( gpaw.__version__ )")
+    ase_version=$(python -c "import ase ; print( ase.__version__ )")
+    numpy_version=$(python -c "import numpy ; print( numpy.__version__ )")
+    scipy_version=$(python -c "import scipy ; print( scipy.__version__ )")
+
+      # Extract some data to report form the output file.
+    bmtime=$(grep "Total:" $output | sed -e 's/Total: *//' | cut -d " " -f 1)
+    iterations=$(grep "Converged after" $output | cut -d " " -f 3)
+    dipole=$(grep "Dipole" $output | cut -d " " -f 5 | sed -e 's/)//')
+    fermi=$(grep "Fermi level:" $output | cut -d ":" -f 2 | sed -e 's/ //g')
+    energy=$(grep "Extrapolated: " $output | cut -d ":" -f 2 | sed -e 's/ //g')
+    # Check the bounds
+    if (( $(bc -l <<< "(($iterations-0) >= $lower_iterations) && (($iterations-0) <= $upper_iterations)") == 1 )); then iterations_ok="OK"; else iterations_ok="not OK"; fi
+    if (( $(bc -l <<< "(($dipole-0)     >= $lower_dipole)     && (($dipole-0)     <= $upper_dipole)") == 1     )); then dipole_ok="OK";     else dipole_ok="not OK";     fi
+    if (( $(bc -l <<< "(($fermi-0)      >= $lower_fermi)      && (($fermi-0)      <= $upper_fermi)") == 1      )); then fermi_ok="OK";      else fermi_ok="not OK";      fi
+    if (( $(bc -l <<< "(($energy-0)     >= $lower_energy)     && (($energy-0)     <= $upper_energy)") == 1     )); then energy_ok="OK";     else energy_ok="not OK";     fi
+    compare=""
+    compare+="(($iterations-0) >= $lower_iterations) && (($iterations-0) <= $upper_iterations) && "
+    compare+="(($dipole-0)     >= $lower_dipole)     && (($dipole-0)     <= $upper_dipole) && "
+    compare+="(($fermi-0)      >= $lower_fermi)      && (($fermi-0)      <= $upper_fermi) && "
+    compare+="(($energy-0)     >= $lower_energy)     && (($energy-0)     <= $upper_energy)"
+    if (( $(bc -l <<< "$compare") ));
+    then
+    	bounds_check="OK";
+    else
+    	bounds_check="not OK"
+    fi
+    # Output to the slurm.out file
+    echo -e "\nResult information:\n" \
+        " * Time:                   $bmtime s\n" \
+        " * Number of iterations:   $iterations (lower: $lower_iterations, upper: $upper_iterations, $iterations_ok)\n" \
+        " * Dipole (3rd component): $dipole (lower: $lower_dipole, upper: $upper_dipole, $dipole_ok)\n" \
+        " * Fermi level:            $fermi (lower: $lower_fermi, upper: $upper_fermi, $fermi_ok)\n" \
+        " * Extrapolated energy:    $energy (lower: $lower_energy, upper: $upper_energy, $energy_ok)\n" \
+        " * Boundary check:         $bounds_check"
+    # Output to the summary spreadsheet
+    echo "\"$module\", \"$python_version/$gpaw_version/$ase_version/$numpy_version/$scipy_version\"," \
+         "\"$SLURM_NTASKS\", \"$bmtime\", \"$iterations\", \"$dipole\", \"$fermi\", \"$energy\", \"$bounds_check\", \"$SLURM_JOB_ID\"" >> $summary
+
+}
+
+#
+# Running with GPAW 20.1.0
+#
+
+print_header $csv_summary
+
+module load $module_20_1
+
+echo -e "\n\nStarting GPAW for $module_20_1\n"
+
+srun $srun_options gpaw python $inputfile
+
+echo -e "\n\nGPAW terminated\n"
+
+print_results output.txt $csv_summary $module_20_1
+
+mv output.txt BSC_${benchmark_size}_${SLURM_JOB_ID}_${SLURM_NTASKS}_20.1.0.txt
+
+#
+# Running with GPAW 20.10.0
+#
+
+module load $module_20_10
+
+echo -e "\n\n"
+
+echo -e "\n\nStarting GPAW for $module_20_10\n"
+
+srun $srun_options gpaw python $inputfile
+
+echo -e "\n\nGPAW terminated\n"
+
+print_results output.txt $csv_summary $module_20_10
+
+mv output.txt BSC_${benchmark_size}_${SLURM_JOB_ID}_${SLURM_NTASKS}_20.10.0.txt
+
+
+

gpaw/scripts/job-HLRS-Hawk-rome.pbs

+#! /bin/bash -l
+#PBS -l select=8:node_type=rome:mpiprocs=128
+#PBS -l walltime=1:00:00
+#PBS -N GPPAWbench
+
+numranks=1000
+inputfile=../../input.py
+benchmark_size='large'
+csv_summary="HLRS_${benchmark_size}_${PBS_JOBID}_${numranks}.csv"
+module_20_1=GPAW-UEABS/20.1.0-Python38-FFTW-icc
+module_20_10=GPAW-UEABS/20.10.0-Python39-FFTW-icc
+
+cd $PBS_O_WORKDIR
+
+compiler_module='intel/19.1.3'
+mpi_module='mpt/2.23'
+math_module='mkl/19.1.0'
+
+bounds="$(dirname ${inputfile})/bounds.sh"
+
+# The first module is not a system module but one that was used to do the settings
+# for the project.
+module load UEABS
+module load $compiler_module
+module load $mpi_module
+module load $math_module
+
+export MKL_DEBUG_CPU_TYPE=5
+export OMP_NUM_THREADS=1
+
+echo -e "\nWorking in: $(pwd)\n"
+echo -e "Modules loaded:\n"
+module list
+echo -e "PBS environment:\n$(env | grep PBS_)\n"
+echo -e "\nJob script:\n"
+cat $0
+echo -e "\n\n"
+
+#
+# Check the results
+#
+function print_header {
+
+    echo '"Module", "python/gpaw/ase/numpy/scipy", "tasks", "time", "iterations", "dipole", "fermi", "energy", "check", "Job ID"' >$1
+
+}
+
+function print_results {
+
+	output=$1
+	summary=$2
+	module=$3
+	bounds=$4
+
+    #source ${bounds}
+    source ../../bounds.sh
+
+    python_version=$(python -V | awk '{print $2}')
+    gpaw_version=$(python -c "import gpaw ; print( gpaw.__version__ )")
+    ase_version=$(python -c "import ase ; print( ase.__version__ )")
+    numpy_version=$(python -c "import numpy ; print( numpy.__version__ )")
+    scipy_version=$(python -c "import scipy ; print( scipy.__version__ )")
+
+      # Extract some data to report form the output file.
+    bmtime=$(grep "Total:" $output | sed -e 's/Total: *//' | cut -d " " -f 1)
+    iterations=$(grep "Converged after" $output | cut -d " " -f 3)
+    dipole=$(grep "Dipole" $output | cut -d " " -f 5 | sed -e 's/)//')
+    fermi=$(grep "Fermi level:" $output | cut -d ":" -f 2 | sed -e 's/ //g')
+    energy=$(grep "Extrapolated: " $output | cut -d ":" -f 2 | sed -e 's/ //g')
+    # Check the bounds
+    if (( $(bc -l <<< "(($iterations-0) >= $lower_iterations) && (($iterations-0) <= $upper_iterations)") == 1 )); then iterations_ok="OK"; else iterations_ok="not OK"; fi
+    if (( $(bc -l <<< "(($dipole-0)     >= $lower_dipole)     && (($dipole-0)     <= $upper_dipole)") == 1     )); then dipole_ok="OK";     else dipole_ok="not OK";     fi
+    if (( $(bc -l <<< "(($fermi-0)      >= $lower_fermi)      && (($fermi-0)      <= $upper_fermi)") == 1      )); then fermi_ok="OK";      else fermi_ok="not OK";      fi
+    if (( $(bc -l <<< "(($energy-0)     >= $lower_energy)     && (($energy-0)     <= $upper_energy)") == 1     )); then energy_ok="OK";     else energy_ok="not OK";     fi
+    compare=""
+    compare+="(($iterations-0) >= $lower_iterations) && (($iterations-0) <= $upper_iterations) && "
+    compare+="(($dipole-0)     >= $lower_dipole)     && (($dipole-0)     <= $upper_dipole) && "
+    compare+="(($fermi-0)      >= $lower_fermi)      && (($fermi-0)      <= $upper_fermi) && "
+    compare+="(($energy-0)     >= $lower_energy)     && (($energy-0)     <= $upper_energy)"
+    if (( $(bc -l <<< "$compare") ));
+    then
+    	bounds_check="OK";
+    else
+    	bounds_check="not OK"
+    fi
+    # Output to the PBS output file
+    echo -e "\nResult information:\n" \
+        " * Time:                   $bmtime s\n" \
+        " * Number of iterations:   $iterations (lower: $lower_iterations, upper: $upper_iterations, $iterations_ok)\n" \
+        " * Dipole (3rd component): $dipole (lower: $lower_dipole, upper: $upper_dipole, $dipole_ok)\n" \
+        " * Fermi level:            $fermi (lower: $lower_fermi, upper: $upper_fermi, $fermi_ok)\n" \
+        " * Extrapolated energy:    $energy (lower: $lower_energy, upper: $upper_energy, $energy_ok)\n" \
+        " * Boundary check:         $bounds_check"
+    # Output to the summary spreadsheet
+    echo "\"$module\", \"$python_version/$gpaw_version/$ase_version/$numpy_version/$scipy_version\"," \
+         "\"$numranks\", \"$bmtime\", \"$iterations\", \"$dipole\", \"$fermi\", \"$energy\", \"$bounds_check\", \"$PBS_JOBID\"" >> $summary
+
+}
+
+#
+# Running with GPAW 20.1.0
+#
+
+print_header $csv_summary
+
+module purge
+module load UEABS/2.2
+module load $module_20_1
+echo -e "\n\nGPAW run with $module_20_1\nModules loaded:\n"
+module list 2>&1
+
+echo -e "\n\nStarting GPAW...\n"
+
+mpirun -n $numranks gpaw python $inputfile
+
+echo -e "\nGPAW ended, checking results...\n"
+
+print_results output.txt $csv_summary $module_20_1
+
+mv output.txt HLRS_${benchmark_size}_${PBS_JOBID}_${numranks}_20.1.0.txt
+
+#
+# Running with GPAW 20.10.0
+#
+
+module purge
+module load UEABS/2.2
+module load $module_20_10
+echo -e "\n\nGPAW run with $module_20_10\nModules loaded:\n"
+module list 2>&1
+
+echo -e "\n\nStarting GPAW...\n"
+echo -e "\n\n"
+
+mpirun -n $numranks gpaw python $inputfile $bounds
+
+echo -e "\nGPAW ended, checking results...\n"
+
+print_results output.txt $csv_summary $module_20_10 $bounds
+
+mv output.txt HLRS_${benchmark_size}_${PBS_JOBID}_${numranks}_20.10.0.txt
+

gpaw/scripts/job-JSC-JUWELS-skylake.slurm

+#! /bin/bash -l
+#SBATCH -A prpb101
+#SBARCH -N 21
+#SBATCH -n 1000 -c 1
+#SBATCH --time 1:00:00
+#SBATCH -J GPAWbench_large
+#SBATCH -p batch
+#SBATCH --hint=nomultithread
+#SBATCH -o %x-%j.out
+#
+
+inputfile=../input.py
+benchmark_size='large'
+csv_summary="JSC_${benchmark_size}_${SLURM_JOB_ID}_${SLURM_NTASKS}.csv"
+module_20_1=GPAW-UEABS/20.1.0-Python38-FFTW-icc
+module_20_10=GPAW-UEABS/20.10.0-Python39-FFTW-icc
+
+module load Intel/2021.2.0-GCC-10.3.0
+module load IntelMPI/2021.2.0
+
+echo -e "\nWorking in: $(pwd)\n"
+echo -e "Modules loaded:\n"
+module list
+echo -e "Slurm environment:\n$(env | grep SLURM_)\n"
+echo -e "\nJob script:\n"
+cat $0
+echo -e "\n\n"
+
+
+#
+# Check the results
+#
+function print_header {
+
+    echo '"Module", "python/gpaw/ase/numpy/scipy", "tasks", "time", "iterations", "dipole", "fermi", "energy", "check", "Job ID"' >$1
+
+}
+
+function print_results {
+
+	output=$1
+	summary=$2
+	module=$3
+
+    . ../bounds.sh
+
+    python_version=$(python -V | awk '{print $2}')
+    gpaw_version=$(srun -n 1 -c 1 python -c "import gpaw ; print( gpaw.__version__ )")
+    ase_version=$(python -c "import ase ; print( ase.__version__ )")
+    numpy_version=$(python -c "import numpy ; print( numpy.__version__ )")
+    scipy_version=$(python -c "import scipy ; print( scipy.__version__ )")
+
+      # Extract some data to report form the output file.
+    bmtime=$(grep "Total:" $output | sed -e 's/Total: *//' | cut -d " " -f 1)
+    iterations=$(grep "Converged after" $output | cut -d " " -f 3)
+    dipole=$(grep "Dipole" $output | cut -d " " -f 5 | sed -e 's/)//')
+    fermi=$(grep "Fermi level:" $output | cut -d ":" -f 2 | sed -e 's/ //g')
+    energy=$(grep "Extrapolated: " $output | cut -d ":" -f 2 | sed -e 's/ //g')
+    # Check the bounds
+    if (( $(bc -l <<< "(($iterations-0) >= $lower_iterations) && (($iterations-0) <= $upper_iterations)") == 1 )); then iterations_ok="OK"; else iterations_ok="not OK"; fi
+    if (( $(bc -l <<< "(($dipole-0)     >= $lower_dipole)     && (($dipole-0)     <= $upper_dipole)") == 1     )); then dipole_ok="OK";     else dipole_ok="not OK";     fi
+    if (( $(bc -l <<< "(($fermi-0)      >= $lower_fermi)      && (($fermi-0)      <= $upper_fermi)") == 1      )); then fermi_ok="OK";      else fermi_ok="not OK";      fi
+    if (( $(bc -l <<< "(($energy-0)     >= $lower_energy)     && (($energy-0)     <= $upper_energy)") == 1     )); then energy_ok="OK";     else energy_ok="not OK";     fi
+    compare=""
+    compare+="(($iterations-0) >= $lower_iterations) && (($iterations-0) <= $upper_iterations) && "
+    compare+="(($dipole-0)     >= $lower_dipole)     && (($dipole-0)     <= $upper_dipole) && "
+    compare+="(($fermi-0)      >= $lower_fermi)      && (($fermi-0)      <= $upper_fermi) && "
+    compare+="(($energy-0)     >= $lower_energy)     && (($energy-0)     <= $upper_energy)"
+    if (( $(bc -l <<< "$compare") ));
+    then
+    	bounds_check="OK";
+    else
+    	bounds_check="not OK"
+    fi
+    # Output to the slurm.out file
+    echo -e "\nResult information:\n" \
+        " * Time:                   $bmtime s\n" \
+        " * Number of iterations:   $iterations (lower: $lower_iterations, upper: $upper_iterations, $iterations_ok)\n" \
+        " * Dipole (3rd component): $dipole (lower: $lower_dipole, upper: $upper_dipole, $dipole_ok)\n" \
+        " * Fermi level:            $fermi (lower: $lower_fermi, upper: $upper_fermi, $fermi_ok)\n" \
+        " * Extrapolated energy:    $energy (lower: $lower_energy, upper: $upper_energy, $energy_ok)\n" \
+        " * Boundary check:         $bounds_check"
+    # Output to the summary spreadsheet
+    echo "\"$module\", \"$python_version/$gpaw_version/$ase_version/$numpy_version/$scipy_version\"," \
+         "\"$SLURM_NTASKS\", \"$bmtime\", \"$iterations\", \"$dipole\", \"$fermi\", \"$energy\", \"$bounds_check\", \"$SLURM_JOB_ID\"" >> $summary
+
+}
+
+#
+# Running with GPAW 20.1.0
+#
+
+print_header $csv_summary
+
+module purge
+# UEABS/2.2 is not a system module but one of our own to basically do some settings
+# needed for the project (and to adjust the MODULEPATH). It is not needed if
+# $module_20_1 (generated by the build scripts) is in the MODULEPATH
+module load UEABS/2.2
+module load $module_20_1
+
+echo -e "\n\n"
+
+srun gpaw python $inputfile
+
+print_results output.txt $csv_summary $module_20_1
+
+mv output.txt JSC_${benchmark_size}_${SLURM_JOB_ID}_${SLURM_NTASKS}_20.1.0.txt
+
+#
+# Running with GPAW 20.10.0
+#
+
+module purge
+module load UEABS/2.2
+module load $module_20_10
+
+echo -e "\n\n"
+
+srun gpaw python $inputfile
+
+print_results output.txt $csv_summary $module_20_10
+
+mv output.txt JSC_${benchmark_size}_${SLURM_JOB_ID}_${SLURM_NTASKS}_20.10.0.txt
+
+
+

gpaw/scripts/job-LRZ-SuperMUCng-skylake.slurm

+#! /bin/bash -l
+#SBATCH -A pn73ye
+#SBARCH -N 21
+#SBATCH -n 1000 -c 1
+#SBATCH --time 40:00
+#SBATCH -J GPAWbench
+#SBATCH -p general
+#SBATCH --hint=nomultithread
+#SBATCH -o %x-%j.out
+#
+
+inputfile=../input.py
+benchmark_size='large'
+csv_summary="LRZ_${benchmark_size}_${SLURM_JOB_ID}_${SLURM_NTASKS}.csv"
+module_20_1=GPAW-UEABS/20.1.0-Python38-FFTW-icc
+module_20_10=GPAW-UEABS/20.10.0-Python39-FFTW-icc
+
+module unload intel-mkl
+module unload intel-mpi
+module unload intel
+
+# UEABS/2.2 is not a system module but one of our own to basically do some settings
+# needed for the project (and to adjust the MODULEPATH). It is not needed if
+# $module_20_1 (generated by the build scripts) is in the MODULEPATH
+module load UEABS/2.2
+
+echo -e "\nWorking in: $(pwd)\n"
+echo -e "Modules loaded:\n"
+module list
+echo -e "Slurm environment:\n$(env | grep SLURM_)\n"
+echo -e "\nJob script:\n"
+cat $0
+echo -e "\n\n"
+echo -e "\nCalled script:\n"
+cat ../../LRZ_run_GPAW.slurm
+echo -e "\n\n"
+
+if (( $SLURM_NTASKS <= 512 ))
+then
+    #srun --distribution=block:block /hppfs/work/pn73ye/di46ras/UEABS/Run/TEST-JOB/mpi_hello.exe
+    srun /hppfs/work/pn73ye/di46ras/UEABS/Run/TEST-JOB/mpi_hello.exe
+fi
+
+
+#
+# Check the results
+#
+function print_header {
+
+    echo '"Module", "python/gpaw/ase/numpy/scipy", "tasks", "time", "iterations", "dipole", "fermi", "energy", "check", "Job ID"' >$1
+
+}
+
+function print_results {
+
+	output=$1
+	summary=$2
+	module=$3
+
+    . ../bounds.sh
+
+    python_version=$(python -V | awk '{print $2}')
+    gpaw_version=$(srun -n 1 -c 1 python -c "import gpaw ; print( gpaw.__version__ )")
+    ase_version=$(python -c "import ase ; print( ase.__version__ )")
+    numpy_version=$(python -c "import numpy ; print( numpy.__version__ )")
+    scipy_version=$(python -c "import scipy ; print( scipy.__version__ )")
+
+      # Extract some data to report form the output file.
+    bmtime=$(grep "Total:" $output | sed -e 's/Total: *//' | cut -d " " -f 1)
+    iterations=$(grep "Converged after" $output | cut -d " " -f 3)
+    dipole=$(grep "Dipole" $output | cut -d " " -f 5 | sed -e 's/)//')
+    fermi=$(grep "Fermi level:" $output | cut -d ":" -f 2 | sed -e 's/ //g')
+    energy=$(grep "Extrapolated: " $output | cut -d ":" -f 2 | sed -e 's/ //g')
+    # Check the bounds
+    if (( $(bc -l <<< "(($iterations-0) >= $lower_iterations) && (($iterations-0) <= $upper_iterations)") == 1 )); then iterations_ok="OK"; else iterations_ok="not OK"; fi
+    if (( $(bc -l <<< "(($dipole-0)     >= $lower_dipole)     && (($dipole-0)     <= $upper_dipole)") == 1     )); then dipole_ok="OK";     else dipole_ok="not OK";     fi
+    if (( $(bc -l <<< "(($fermi-0)      >= $lower_fermi)      && (($fermi-0)      <= $upper_fermi)") == 1      )); then fermi_ok="OK";      else fermi_ok="not OK";      fi
+    if (( $(bc -l <<< "(($energy-0)     >= $lower_energy)     && (($energy-0)     <= $upper_energy)") == 1     )); then energy_ok="OK";     else energy_ok="not OK";     fi
+    compare=""
+    compare+="(($iterations-0) >= $lower_iterations) && (($iterations-0) <= $upper_iterations) && "
+    compare+="(($dipole-0)     >= $lower_dipole)     && (($dipole-0)     <= $upper_dipole) && "
+    compare+="(($fermi-0)      >= $lower_fermi)      && (($fermi-0)      <= $upper_fermi) && "
+    compare+="(($energy-0)     >= $lower_energy)     && (($energy-0)     <= $upper_energy)"
+    if (( $(bc -l <<< "$compare") ));
+    then
+    	bounds_check="OK";
+    else
+    	bounds_check="not OK"
+    fi
+    # Output to the slurm.out file
+    echo -e "\nResult information:\n" \
+        " * Time:                   $bmtime s\n" \
+        " * Number of iterations:   $iterations (lower: $lower_iterations, upper: $upper_iterations, $iterations_ok)\n" \
+        " * Dipole (3rd component): $dipole (lower: $lower_dipole, upper: $upper_dipole, $dipole_ok)\n" \
+        " * Fermi level:            $fermi (lower: $lower_fermi, upper: $upper_fermi, $fermi_ok)\n" \
+        " * Extrapolated energy:    $energy (lower: $lower_energy, upper: $upper_energy, $energy_ok)\n" \
+        " * Boundary check:         $bounds_check"
+    # Output to the summary spreadsheet
+    echo "\"$module\", \"$python_version/$gpaw_version/$ase_version/$numpy_version/$scipy_version\"," \
+         "\"$SLURM_NTASKS\", \"$bmtime\", \"$iterations\", \"$dipole\", \"$fermi\", \"$energy\", \"$bounds_check\", \"$SLURM_JOB_ID\"" >> $summary
+
+}
+
+#
+# Running with GPAW 20.1.0
+#
+
+print_header $csv_summary
+
+module load $module_20_1
+
+echo -e "\n\nStarting GPAW for $module_20_1\n"
+
+#srun --distribution=block:block gpaw python $inputfile
+srun gpaw python $inputfile
+
+echo -e "\n\nGPAW terminated\n"
+
+print_results output.txt $csv_summary $module_20_1
+
+mv output.txt LRZ_${benchmark_size}_${SLURM_JOB_ID}_${SLURM_NTASKS}_20.1.0.txt
+
+#
+# Running with GPAW 20.10.0
+#
+
+module load $module_20_10
+
+echo -e "\n\n"
+
+echo -e "\n\nStarting GPAW for $module_20_10\n"
+
+#srun --distribution=block:block gpaw python $inputfile
+srun gpaw python $inputfile
+
+echo -e "\n\nGPAW terminated\n"
+
+print_results output.txt $csv_summary $module_20_10
+
+mv output.txt LRZ_${benchmark_size}_${SLURM_JOB_ID}_${SLURM_NTASKS}_20.10.0.txt
+
+
+

gpaw/scripts/job-TGCC-irene-rome.slurm

+#! /bin/bash -l
+#MSUB -A pa5772
+#MSUB -q rome
+#MSUB -Q normal
+#MSUB -n 1024
+#MSUB -c 1
+#MSUB -T 5000
+#MSUB -r GPAWbench
+#
+
+inputfile=../input.py
+boundsfile=../bounds.sh
+benchmark_size='large'