1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
|
#!/bin/bash -e
# author: Ole Schuett
if (($# != 1)); then
echo "Usage: test_performance.sh <ARCH>"
exit 1
fi
ARCH=$1
function run_benchmark {
set +e #disable error trapping
OMP_THREADS=$1
MPI_RANKS=$2
INPUT=$3
OUTPUT=$4
echo -n "Running ${INPUT} with ${OMP_THREADS} threads and ${MPI_RANKS} ranks... "
if OMP_NUM_THREADS="${OMP_THREADS}" mpiexec -np "${MPI_RANKS}" \
"/opt/cp2k/exe/${ARCH}/cp2k.psmp" "${INPUT}" &> "${OUTPUT}"; then
echo "done."
else
echo -e "failed.\n\n"
tail -n 100 "${OUTPUT}"
echo -e "\nSummary: Running ${INPUT} failed."
echo -e "Status: FAILED\n"
exit 0
fi
set -e #re-enable error trapping
}
# shellcheck disable=SC1091
source /opt/cp2k-toolchain/install/setup
echo -e '\n========== Compiling CP2K =========='
cd /opt/cp2k
echo -n "Compiling cp2k... "
if make -j ARCH="${ARCH}" VERSION="psmp" &> make.out; then
echo "done."
else
echo -e "failed.\n\n"
tail -n 100 make.out
cp make.out /workspace/artifacts/
echo -e "\nSummary: Compilation failed."
echo -e "Status: FAILED\n"
exit 0
fi
# Check benchmark files for input errors.
echo -en "\nChecking benchmark inputs... "
if ! ./tools/regtesting/check_inputs.py "./exe/${ARCH}/cp2k.psmp" "./benchmarks/"; then
echo -e "\nSummary: Some benchmark inputs could not be parsed."
echo -e "Status: FAILED\n"
exit 0
fi
echo -e '\n========== Running Performance Test =========='
mkdir -p /workspace/artifacts
cd ./benchmarks
TIME_START=$(date +%s)
BENCHMARKS=(
"QS/H2O-64.inp"
"QS/H2O-64_nonortho.inp"
"QS_single_node/H2O-hyb.inp"
"QS_single_node/GW_PBE_4benzene.inp"
"QS_single_node/RI-HFX_H2O-32.inp"
"QS_single_node/RI-MP2_ammonia.inp"
"QS_single_node/diag_cu144_broy.inp"
"QS_single_node/bench_dftb.inp"
"QS_single_node/dbcsr.inp"
"QMMM_MQAE/MQAE_single_node.inp"
)
if [[ "${ARCH}" == "local" ]]; then
for INPUT in "${BENCHMARKS[@]}"; do
INPUT_BASENAME=$(basename "${INPUT}")
LABEL=${INPUT_BASENAME%.*}
OUTPUT_MPI="/workspace/artifacts/${LABEL}_32mpi.out"
OUTPUT_OMP="/workspace/artifacts/${LABEL}_32omp.out"
cd "$(dirname "${INPUT}")"
run_benchmark 1 32 "${INPUT_BASENAME}" "${OUTPUT_MPI}"
run_benchmark 32 1 "${INPUT_BASENAME}" "${OUTPUT_OMP}"
cd ..
echo ""
/opt/cp2k/plot_performance.py \
"${LABEL} with 32 OpenMP Threads" "${LABEL}_timings_32omp" "${OUTPUT_OMP}" \
"${LABEL} with 32 MPI Ranks" "${LABEL}_timings_32mpi" "${OUTPUT_MPI}"
echo ""
done
elif [[ "${ARCH}" == "local_cuda" ]]; then
for INPUT in "${BENCHMARKS[@]}"; do
if [[ "$INPUT" == "QS_single_node/H2O-hyb.inp" ]]; then
continue # Has no gpu acceleration, yet.
fi
INPUT_BASENAME=$(basename "${INPUT}")
LABEL=${INPUT_BASENAME%.*}
OUTPUT="/workspace/artifacts/${LABEL}_6cpu_1gpu.out"
cd "$(dirname "${INPUT}")"
export CUDA_VISIBLE_DEVICES=0
run_benchmark 3 2 "${INPUT_BASENAME}" "${OUTPUT}"
cd ..
echo ""
/opt/cp2k/plot_performance.py \
"${LABEL} with 6 CPU Cores and 1 GPU" "${LABEL}_timings_6cpu_1gpu" "${OUTPUT}"
echo ""
done
else
echo "Unknown ARCH: ${ARCH}"
exit 1
fi
TIME_END=$(date +%s)
DURATION=$(printf "%i" $(((TIME_END - TIME_START) / 60)))
echo -e "\nSummary: Performance test took ${DURATION} minutes."
echo -e "Status: OK\n"
#EOF
|
