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#!/bin/bash
#
# Little script to report a single benchmark number.
# Runs the benchmarks maxiter times, picks the best times for each benchmark, and reports the geomean.
#
# optional output postfix, useful to separate results of different benchmark runs
postfix=""
# used ranks, can be any value, by default the number of physical cores on the node
ranks=$(lscpu | awk '/^Core\(s\) per socket:/ {cores=$NF}; /^Socket\(s\):/ {sockets=$NF}; END{print cores*sockets}')
# adjust command for testing as needed
command="mpirun -np $ranks ../../../exe/local/cp2k.popt"
# iterations used for testing (best value retained for benchmark result)
maxiter=3
# benchmark files
benchs="bench_dftb dbcsr H2O-gga H2O-hyb"
# run benchmark iteration loop
for iter in $(seq 1 $maxiter)
do
echo "========= iter = $iter ========"
best=""
for bench in $benchs
do
# run benchmark
outfile=${bench}.out${postfix}
printf "%30s : " $bench
$command -i ${bench}.inp -o ${outfile} < /dev/null >& out.bench
# analyze results
grep " CP2K " ${outfile} | awk '{print $NF}' | sort -n | awk '{printf("%12.3f ",$1)}'
printf "\n"
bestbench=$(grep " CP2K " ${outfile} | awk '{print $NF}' | sort -nr | tail -n1)
best="$best $bestbench"
done
# report geomean of the best results
printf "%30s : " "geomean"
echo "$best" | awk 'BEGIN{t=1}{for(i=1;i<=NF;i++){t=t*$i} ; c=NF}END{printf("%12.3f\n",exp(log(t)/c))}'
done
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