StartDate: 2024-03-26 06:15:19+00:00 CpuId: 32x AMD EPYC (3rd Gen) (Milan) [Zen 3], 7nm (SMT disabled) CommitSHA: f7c1873a57b794a8507411d5b3e8a948e840a505 CommitTime: 2024-03-25 15:09:43 +0100 CommitAuthor: Max Graml CommitSubject: BSE: Fix conventions #################### Building Image cp2k-ase #################### Dockerfile: /tools/docker/Dockerfile.test_ase Build-Path: / Build-Args: GIT_COMMIT_SHA=f7c1873a57b794a8507411d5b3e8a948e840a505 Build-Cache: Yes Populating docker build cache... done. DEPRECATED: The legacy builder is deprecated and will be removed in a future release. BuildKit is currently disabled; enable it by removing the DOCKER_BUILDKIT=0 environment-variable. Sending build context to Docker daemon 394.2MB Step 1/41 : FROM ubuntu:22.04 22.04: Pulling from library/ubuntu bccd10f490ab: Pulling fs layer bccd10f490ab: Download complete bccd10f490ab: Pull complete Digest: sha256:77906da86b60585ce12215807090eb327e7386c8fafb5402369e421f44eff17e Status: Downloaded newer image for ubuntu:22.04 ---> ca2b0f26964c Step 2/41 : WORKDIR /opt/cp2k-toolchain ---> Using cache ---> 03d16d9e2c6a Step 3/41 : COPY ./tools/toolchain/install_requirements*.sh ./ ---> Using cache ---> 72223eb0b8d0 Step 4/41 : RUN ./install_requirements.sh ubuntu:22.04 ---> Using cache ---> 432bb79a897a Step 5/41 : RUN mkdir scripts ---> Using cache ---> 1bac2e842a38 Step 6/41 : COPY ./tools/toolchain/scripts/VERSION ./tools/toolchain/scripts/parse_if.py ./tools/toolchain/scripts/tool_kit.sh ./tools/toolchain/scripts/common_vars.sh ./tools/toolchain/scripts/signal_trap.sh ./tools/toolchain/scripts/get_openblas_arch.sh ./scripts/ ---> Using cache ---> 94fa08efe2f0 Step 7/41 : COPY ./tools/toolchain/install_cp2k_toolchain.sh . ---> Using cache ---> a9437683062a Step 8/41 : RUN ./install_cp2k_toolchain.sh --install-all --with-gcc=system --dry-run ---> Using cache ---> 12ff9cf83aed Step 9/41 : COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/ ---> Using cache ---> 6e9f97374a01 Step 10/41 : RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build ---> Using cache ---> a08edad7e3e5 Step 11/41 : COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/ ---> Using cache ---> 63778cccdf7f Step 12/41 : RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build ---> Using cache ---> e538b9780c22 Step 13/41 : COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/ ---> Using cache ---> 0e32b0cd01a2 Step 14/41 : RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build ---> Using cache ---> a06fd154f6ad Step 15/41 : COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/ ---> Using cache ---> 7db7df61870f Step 16/41 : RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build ---> Using cache ---> 77a4daa79489 Step 17/41 : COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/ ---> Using cache ---> 4a309c10153c Step 18/41 : RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build ---> Using cache ---> 75034c85a6d6 Step 19/41 : COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/ ---> Using cache ---> c60a8852e081 Step 20/41 : RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build ---> Using cache ---> 0b1a3154e422 Step 21/41 : COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/ ---> Using cache ---> ebc0b9070a55 Step 22/41 : RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build ---> Using cache ---> f9e582c35689 Step 23/41 : COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ ---> Using cache ---> 4878a7be96db Step 24/41 : RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build ---> Using cache ---> 78be0b1c2070 Step 25/41 : COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ ---> Using cache ---> 6a512e3146fa Step 26/41 : RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build ---> Using cache ---> 54e203058653 Step 27/41 : COPY ./tools/toolchain/scripts/arch_base.tmpl ./tools/toolchain/scripts/generate_arch_files.sh ./scripts/ ---> Using cache ---> dd48e4a1468d Step 28/41 : RUN ./scripts/generate_arch_files.sh && rm -rf ./build ---> Using cache ---> 14e720b3ec10 Step 29/41 : WORKDIR /opt/cp2k ---> Using cache ---> a93ba70bc5e5 Step 30/41 : COPY ./Makefile . ---> Using cache ---> fc53b07bd5f8 Step 31/41 : COPY ./src ./src ---> Using cache ---> bc8054048ab5 Step 32/41 : COPY ./exts ./exts ---> Using cache ---> f5e10207fd68 Step 33/41 : COPY ./tools/build_utils ./tools/build_utils ---> Using cache ---> c5f637015b49 Step 34/41 : RUN /bin/bash -c " mkdir -p arch && ln -vs /opt/cp2k-toolchain/install/arch/local.sdbg ./arch/" ---> Using cache ---> f638df6a3f70 Step 35/41 : COPY ./data ./data ---> Using cache ---> a7feecd7b18d Step 36/41 : COPY ./tests ./tests ---> Using cache ---> 1ef377022275 Step 37/41 : COPY ./tools/regtesting ./tools/regtesting ---> Using cache ---> 4d14c53348f1 Step 38/41 : COPY ./tools/docker/scripts/test_ase.sh . ---> a2bcc43c4c73 Step 39/41 : RUN ./test_ase.sh 2>&1 | tee report.log ---> Running in 963e0d82d89e Compiling cp2k... done. ========== Installing Dependencies ========== debconf: delaying package configuration, since apt-utils is not installed (Reading database ... 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Setting up xz-utils (5.2.5-2ubuntu1) ... update-alternatives: using /usr/bin/xz to provide /usr/bin/lzma (lzma) in auto mode update-alternatives: warning: skip creation of /usr/share/man/man1/lzma.1.gz because associated file /usr/share/man/man1/xz.1.gz (of link group lzma) doesn't exist update-alternatives: warning: skip creation of /usr/share/man/man1/unlzma.1.gz because associated file /usr/share/man/man1/unxz.1.gz (of link group lzma) doesn't exist update-alternatives: warning: skip creation of /usr/share/man/man1/lzcat.1.gz because associated file /usr/share/man/man1/xzcat.1.gz (of link group lzma) doesn't exist update-alternatives: warning: skip creation of /usr/share/man/man1/lzmore.1.gz because associated file /usr/share/man/man1/xzmore.1.gz (of link group lzma) doesn't exist update-alternatives: warning: skip creation of /usr/share/man/man1/lzless.1.gz because associated file /usr/share/man/man1/xzless.1.gz (of link group lzma) doesn't exist update-alternatives: warning: skip creation of /usr/share/man/man1/lzdiff.1.gz because associated file /usr/share/man/man1/xzdiff.1.gz (of link group lzma) doesn't exist update-alternatives: warning: skip creation of /usr/share/man/man1/lzcmp.1.gz because associated file /usr/share/man/man1/xzcmp.1.gz (of link group lzma) doesn't exist update-alternatives: warning: skip creation of /usr/share/man/man1/lzgrep.1.gz because associated file /usr/share/man/man1/xzgrep.1.gz (of link group lzma) doesn't exist update-alternatives: warning: skip creation of /usr/share/man/man1/lzegrep.1.gz because associated file /usr/share/man/man1/xzegrep.1.gz (of link group lzma) doesn't exist update-alternatives: warning: skip creation of /usr/share/man/man1/lzfgrep.1.gz because associated file /usr/share/man/man1/xzfgrep.1.gz (of link group lzma) doesn't exist Setting up libpython3.10-dev:amd64 (3.10.12-1~22.04.3) ... Setting up libdpkg-perl (1.21.1ubuntu2.3) ... Setting up python3.10-dev (3.10.12-1~22.04.3) ... Setting up libjs-jquery (3.6.0+dfsg+~3.5.13-1) ... Setting up python3-lib2to3 (3.10.8-1~22.04) ... Setting up libjs-underscore (1.13.2~dfsg-2) ... Setting up python3-distutils (3.10.8-1~22.04) ... Setting up libpython3-dev:amd64 (3.10.6-1~22.04) ... Setting up python3.10-venv (3.10.12-1~22.04.3) ... Setting up python3-setuptools (59.6.0-1.2ubuntu0.22.04.1) ... Setting up python3-wheel (0.37.1-2ubuntu0.22.04.1) ... Setting up dpkg-dev (1.21.1ubuntu2.3) ... Setting up python3-venv (3.10.6-1~22.04) ... Setting up python3-pip (22.0.2+dfsg-1ubuntu0.4) ... Setting up libjs-sphinxdoc (4.3.2-1) ... Setting up build-essential (12.9ubuntu3) ... Setting up python3-dev (3.10.6-1~22.04) ... Processing triggers for libc-bin (2.35-0ubuntu3.6) ... ========== Installing ASE ========== Processing /opt/ase Installing build dependencies: started Installing build dependencies: finished with status 'done' Getting requirements to build wheel: started Getting requirements to build wheel: finished with status 'done' Installing backend dependencies: started Installing backend dependencies: finished with status 'done' Preparing metadata (pyproject.toml): started Preparing metadata (pyproject.toml): finished with status 'done' Collecting numpy>=1.18.5 Downloading numpy-1.26.4-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl (18.2 MB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 18.2/18.2 MB 14.7 MB/s eta 0:00:00 Collecting scipy>=1.6.0 Downloading scipy-1.12.0-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl (38.4 MB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 38.4/38.4 MB 17.0 MB/s eta 0:00:00 Collecting matplotlib>=3.3.4 Downloading matplotlib-3.8.3-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl (11.6 MB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 11.6/11.6 MB 73.6 MB/s eta 0:00:00 Collecting pytest-xdist>=2.1.0 Downloading pytest_xdist-3.5.0-py3-none-any.whl (42 kB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 42.0/42.0 KB 10.1 MB/s eta 0:00:00 Collecting pytest>=6.2.5 Downloading pytest-8.1.1-py3-none-any.whl (337 kB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 337.4/337.4 KB 53.7 MB/s eta 0:00:00 Collecting python-dateutil>=2.7 Downloading python_dateutil-2.9.0.post0-py2.py3-none-any.whl (229 kB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 229.9/229.9 KB 45.1 MB/s eta 0:00:00 Collecting pyparsing>=2.3.1 Downloading pyparsing-3.1.2-py3-none-any.whl (103 kB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 103.2/103.2 KB 25.4 MB/s eta 0:00:00 Collecting kiwisolver>=1.3.1 Downloading kiwisolver-1.4.5-cp310-cp310-manylinux_2_12_x86_64.manylinux2010_x86_64.whl (1.6 MB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 1.6/1.6 MB 86.9 MB/s eta 0:00:00 Collecting packaging>=20.0 Downloading packaging-24.0-py3-none-any.whl (53 kB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 53.5/53.5 KB 15.3 MB/s eta 0:00:00 Collecting pillow>=8 Downloading pillow-10.2.0-cp310-cp310-manylinux_2_28_x86_64.whl (4.5 MB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 4.5/4.5 MB 78.5 MB/s eta 0:00:00 Collecting contourpy>=1.0.1 Downloading contourpy-1.2.0-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl (310 kB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 310.7/310.7 KB 49.4 MB/s eta 0:00:00 Collecting fonttools>=4.22.0 Downloading fonttools-4.50.0-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl (4.6 MB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 4.6/4.6 MB 78.5 MB/s eta 0:00:00 Collecting cycler>=0.10 Downloading cycler-0.12.1-py3-none-any.whl (8.3 kB) Collecting iniconfig Downloading iniconfig-2.0.0-py3-none-any.whl (5.9 kB) Collecting exceptiongroup>=1.0.0rc8 Downloading exceptiongroup-1.2.0-py3-none-any.whl (16 kB) Collecting pluggy<2.0,>=1.4 Downloading pluggy-1.4.0-py3-none-any.whl (20 kB) Collecting tomli>=1 Downloading tomli-2.0.1-py3-none-any.whl (12 kB) Collecting execnet>=1.1 Downloading execnet-2.0.2-py3-none-any.whl (37 kB) Collecting six>=1.5 Downloading six-1.16.0-py2.py3-none-any.whl (11 kB) Building wheels for collected packages: ase Building wheel for ase (pyproject.toml): started Building wheel for ase (pyproject.toml): finished with status 'done' Created wheel for ase: filename=ase-3.23.0b1-py3-none-any.whl size=2699941 sha256=576d210475cd3b23dfc2018b7d348cfc8b1342ae97e79ab15974fa09784f1ca6 Stored in directory: /tmp/pip-ephem-wheel-cache-bnnhvb24/wheels/9b/f9/2c/53afdde83eba7bcd388ddd30f29017c7ae1b23583ce5b31064 Successfully built ase Installing collected packages: tomli, six, pyparsing, pluggy, pillow, packaging, numpy, kiwisolver, iniconfig, fonttools, execnet, exceptiongroup, cycler, scipy, python-dateutil, pytest, contourpy, pytest-xdist, matplotlib, ase Successfully installed ase-3.23.0b1 contourpy-1.2.0 cycler-0.12.1 exceptiongroup-1.2.0 execnet-2.0.2 fonttools-4.50.0 iniconfig-2.0.0 kiwisolver-1.4.5 matplotlib-3.8.3 numpy-1.26.4 packaging-24.0 pillow-10.2.0 pluggy-1.4.0 pyparsing-3.1.2 pytest-8.1.1 pytest-xdist-3.5.0 python-dateutil-2.9.0.post0 scipy-1.12.0 six-1.16.0 tomli-2.0.1 ========== Running ASE Tests ========== - About to run pytest with these parameters: calculator/cp2k --calculators=cp2k /opt/cp2k/exe/local/cp2k_shell.sdbg: Relink `/opt/cp2k-toolchain/install/libdeepmd_c-2.2.7/lib/libtensorflow_framework.so.2' with `/lib/x86_64-linux-gnu/libz.so.1' for IFUNC symbol `crc32_z' 2024-03-26 06:22:34.920182: I tensorflow/tsl/cuda/cudart_stub.cc:28] Could not find cuda drivers on your machine, GPU will not be used. 2024-03-26 06:22:35.074392: E tensorflow/compiler/xla/stream_executor/cuda/cuda_dnn.cc:9342] Unable to register cuDNN factory: Attempting to register factory for plugin cuDNN when one has already been registered 2024-03-26 06:22:35.074435: E tensorflow/compiler/xla/stream_executor/cuda/cuda_fft.cc:609] Unable to register cuFFT factory: Attempting to register factory for plugin cuFFT when one has already been registered 2024-03-26 06:22:35.074461: E tensorflow/compiler/xla/stream_executor/cuda/cuda_blas.cc:1518] Unable to register cuBLAS factory: Attempting to register factory for plugin cuBLAS when one has already been registered DeePMD-kit: Cannot find libcudart.so.11.0 implib-gen: libcudart.so.11.0: failed to load library 'libcudart.so.11.0' via callback 'DP_cudart_dlopen' implib-gen: libcudart.so.11.0: failed to resolve symbol '__cudaRegisterFatBinary', library failed to load implib-gen: libcudart.so.11.0: failed to load library 'libcudart.so.11.0' via callback 'DP_cudart_dlopen' implib-gen: libcudart.so.11.0: failed to resolve symbol '__cudaRegisterFunction', library failed to load implib-gen: libcudart.so.11.0: failed to load library 'libcudart.so.11.0' via callback 'DP_cudart_dlopen' implib-gen: libcudart.so.11.0: failed to resolve symbol '__cudaRegisterFatBinaryEnd', library failed to load implib-gen: libcudart.so.11.0: failed to load library 'libcudart.so.11.0' via callback 'DP_cudart_dlopen' implib-gen: libcudart.so.11.0: failed to resolve symbol '__cudaUnregisterFatBinary', library failed to load ============================= test session starts ============================== platform linux -- Python 3.10.12, pytest-8.1.1, pluggy-1.4.0 Libraries ========= ase-3.23.0b1 /opt/venv/lib/python3.10/site-packages/ase numpy-1.26.4 /opt/venv/lib/python3.10/site-packages/numpy scipy-1.12.0 /opt/venv/lib/python3.10/site-packages/scipy matplotlib-3.8.3 /opt/venv/lib/python3.10/site-packages/matplotlib spglib not installed ase_ext not installed flask not installed psycopg2 not installed pyamg not installed Calculators =========== Config: /root/.config/ase/config.ini Datafiles: ase-datafiles package not installed [ ] abinit not installed: 'parallel' [ ] ace cfg= [ ] aims not installed: 'parallel' [ ] amber cfg= [ ] asap not installed: asap3 [ ] castep not installed: 'castep' [x] cp2k-6.0 executable=/usr/bin/cp2k_shell [ ] crystal cfg= [ ] demon cfg= [ ] demonnano cfg= [ ] dftb not installed: 'dftb' [ ] dftd3 not installed: 'dftd3' [ ] dmol cfg= [ ] elk not installed: 'elk' [ ] espresso not installed: 'parallel' [ ] exciting not installed: 'parallel' [ ] gamess_us cfg= [ ] gaussian cfg= [ ] gpaw not installed: gpaw [ ] gromacs not installed: 'gromacs' [ ] gulp cfg= [ ] hotbit cfg= [ ] lammpslib not installed: missing python wrappers: cannot import lammps [ ] lammpsrun not installed: 'lammps' [ ] mopac not installed: 'mopac' [ ] nwchem not installed: 'nwchem' [ ] octopus not installed: 'parallel' [ ] onetep cfg= [ ] openmx not installed: 'openmx' [ ] orca not installed: 'orca' [ ] plumed not installed: [ ] psi4 not installed: psi4 [ ] qchem cfg= [ ] siesta not installed: 'siesta' [ ] turbomole cfg= [ ] vasp not installed: 'vasp' * Use --calculators option to select calculators. * See "ase test --help-calculators" on how to configure calculators. * This listing only includes external calculators known by the test system. Others are "configured" by setting an environment variable like "ASE_xxx_COMMAND" in order to allow tests to run. Please see the documentation of that individual calculator. rootdir: /opt/venv/lib/python3.10/site-packages/ase/test configfile: pytest.ini plugins: xdist-3.5.0 collected 15 items calculator/cp2k/test_cp2k_H2_None.py . [ 6%] calculator/cp2k/test_cp2k_dcd.py . [ 13%] calculator/cp2k/test_cp2k_many.py ........... [ 86%] calculator/cp2k/test_cp2k_restart.py . [ 93%] calculator/cp2k/test_cp2k_stress.py . [100%] ============================= 15 passed in 56.86s ============================== Summary: ASE commit 28a0a1f works fine. Status: OK Removing intermediate container 963e0d82d89e ---> b016f141fd48 Step 40/41 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Running in 1efc31b50c08 Removing intermediate container 1efc31b50c08 ---> 076aa24cbc86 Step 41/41 : ENTRYPOINT [] ---> Running in e4cb34306bb2 Removing intermediate container e4cb34306bb2 ---> dac19748510c [Warning] One or more build-args [GIT_COMMIT_SHA] were not consumed Successfully built dac19748510c Successfully tagged us-central1-docker.pkg.dev/cp2k-org-project/cp2kci/img_cp2k-ase:master Pushing new image... done. #################### Running Image cp2k-ase #################### Uploading artifacts... done EndDate: 2024-03-26 06:25:39+00:00