mirror of
https://github.com/cp2k/cp2k.git
synced 2026-07-28 06:05:29 -04:00
67 lines
1.6 KiB
Bash
Executable file
67 lines
1.6 KiB
Bash
Executable file
#!/bin/bash -e
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# author: Ole Schuett
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# shellcheck disable=SC1091
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source /opt/cp2k-toolchain/install/setup
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echo -e "\n========== Compiling CP2K =========="
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cd /workspace/cp2k
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echo -n "Compiling cp2k... "
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if make -j VERSION=pdbg &> make.out; 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 make.out
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echo -e "\nSummary: Compilation 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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echo -e "\n========== Installing i-Pi =========="
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cd /opt/i-pi
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git pull --quiet
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pip3 install --quiet .
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echo -e "\n========== Running i-Pi Tests =========="
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cd /opt/i-pi/examples/cp2k/nvt-cl
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set +e # disable error trapping for remainder of script
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TIMEOUT_SEC="300"
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ulimit -t ${TIMEOUT_SEC} # Limit cpu time.
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# launch cp2k
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(
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mkdir -p run_1
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cd run_1
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echo 42 > cp2k_exit_code
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sleep 10 # give i-pi some time to startup
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export OMP_NUM_THREADS=2
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mpiexec -np 2 /workspace/cp2k/exe/local/cp2k.pdbg ../in.cp2k
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echo $? > cp2k_exit_code
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) &
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# launch i-pi
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sed -i "s/total_steps>1000/total_steps>10/" input.xml
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# Limit walltime too, because waiting for a connection consumes no cpu time.
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timeout ${TIMEOUT_SEC} /usr/local/bin/i-pi input.xml
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IPI_EXIT_CODE=$?
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wait # for cp2k to shutdown
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CP2K_EXIT_CODE=$(cat ./run_1/cp2k_exit_code)
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echo ""
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echo "CP2K exit code: ${CP2K_EXIT_CODE}"
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echo "i-Pi exit code: ${IPI_EXIT_CODE}"
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IPI_REVISION=$(git rev-parse --short HEAD)
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if ((IPI_EXIT_CODE)) || ((CP2K_EXIT_CODE)); then
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echo "Summary: Something is wrong with i-Pi commit ${IPI_REVISION}."
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echo "Status: FAILED"
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else
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echo "Summary: i-Pi commit ${IPI_REVISION} works fine."
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echo "Status: OK"
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fi
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#EOF
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