mirror of
https://github.com/cp2k/cp2k.git
synced 2026-07-25 12:35:15 -04:00
107 lines
2.9 KiB
Bash
Executable file
107 lines
2.9 KiB
Bash
Executable file
#!/bin/bash -e
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# author: Ole Schuett
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if (($# != 1)); then
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echo "Usage: test_performance.sh <PROFILE>"
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exit 1
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fi
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PROFILE=$1
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function run_benchmark {
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set +e #disable error trapping
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OMP_THREADS=$1
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MPI_RANKS=$2
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INPUT=$3
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OUTPUT=$4
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echo -n "Running ${INPUT} with ${OMP_THREADS} threads and ${MPI_RANKS} ranks... "
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if OMP_NUM_THREADS="${OMP_THREADS}" mpiexec -np "${MPI_RANKS}" \
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"/opt/cp2k/build/bin/cp2k.psmp" "${INPUT}" &> "${OUTPUT}"; then
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echo "done."
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else
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echo -e "failed.\n\n"
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tail -n 100 "${OUTPUT}"
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echo -e "\nSummary: Running ${INPUT} failed."
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echo -e "Status: FAILED\n"
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exit 0
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fi
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set -e #re-enable error trapping
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}
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# shellcheck disable=SC1091
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source /opt/cp2k-toolchain/install/setup
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# Check benchmark files for input errors.
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echo -en "\nChecking benchmark inputs... "
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if ! ./tools/regtesting/check_inputs.py "./build/bin/cp2k.psmp" "./benchmarks/"; then
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echo -e "\nSummary: Some benchmark inputs could not be parsed."
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echo -e "Status: FAILED\n"
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exit 0
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fi
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echo -e '\n========== Running Performance Test =========='
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mkdir -p /workspace/artifacts
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cd ./benchmarks
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TIME_START=$(date +%s)
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BENCHMARKS=(
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"QS/H2O-64.inp"
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"QS/H2O-64_nonortho.inp"
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"QS_single_node/H2O-hyb.inp"
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"QS_single_node/GW_PBE_4benzene.inp"
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"QS_single_node/RI-HFX_H2O-32.inp"
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"QS_single_node/RI-MP2_ammonia.inp"
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"QS_single_node/diag_cu144_broy.inp"
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"QS_single_node/bench_dftb.inp"
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"QS_single_node/dbcsr.inp"
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"QMMM_MQAE/MQAE_single_node.inp"
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)
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if [[ "${PROFILE}" == "toolchain" ]]; then
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for INPUT in "${BENCHMARKS[@]}"; do
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INPUT_BASENAME=$(basename "${INPUT}")
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LABEL=${INPUT_BASENAME%.*}
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OUTPUT_MPI="/workspace/artifacts/${LABEL}_32mpi.out"
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OUTPUT_OMP="/workspace/artifacts/${LABEL}_32omp.out"
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cd "$(dirname "${INPUT}")"
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run_benchmark 1 32 "${INPUT_BASENAME}" "${OUTPUT_MPI}"
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run_benchmark 32 1 "${INPUT_BASENAME}" "${OUTPUT_OMP}"
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cd ..
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echo ""
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/opt/cp2k/plot_performance.py \
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"${LABEL} with 32 OpenMP Threads" "${LABEL}_timings_32omp" "${OUTPUT_OMP}" \
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"${LABEL} with 32 MPI Ranks" "${LABEL}_timings_32mpi" "${OUTPUT_MPI}"
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echo ""
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done
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elif [[ "${PROFILE}" == "toolchain_cuda_"* ]]; then
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for INPUT in "${BENCHMARKS[@]}"; do
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if [[ "$INPUT" == "QS_single_node/H2O-hyb.inp" ]]; then
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continue # Has no gpu acceleration, yet.
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fi
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INPUT_BASENAME=$(basename "${INPUT}")
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LABEL=${INPUT_BASENAME%.*}
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OUTPUT="/workspace/artifacts/${LABEL}_6cpu_1gpu.out"
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cd "$(dirname "${INPUT}")"
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export CUDA_VISIBLE_DEVICES=0
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run_benchmark 3 2 "${INPUT_BASENAME}" "${OUTPUT}"
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cd ..
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echo ""
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/opt/cp2k/plot_performance.py \
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"${LABEL} with 6 CPU Cores and 1 GPU" "${LABEL}_timings_6cpu_1gpu" "${OUTPUT}"
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echo ""
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done
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else
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echo "Unknown PROFILE: ${PROFILE}"
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exit 1
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fi
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TIME_END=$(date +%s)
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DURATION=$(printf "%i" $(((TIME_END - TIME_START) / 60)))
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echo -e "\nSummary: Performance test took ${DURATION} minutes."
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echo -e "Status: OK\n"
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#EOF
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