StartDate: 2026-03-28 06:18:47+00:00 CpuId: 32x AMD EPYC (3rd Gen) (Milan) [Zen 3], 7nm (SMT disabled) CommitSHA: d5892a0e673d4d8e0e2af1cf6c322d321d19d77f CommitTime: 2026-03-28 05:51:26 +0100 CommitAuthor: Matthias Krack CommitSubject: Fix logic for dependency between deepmd and libtorch #################### Building Image cp2k-gcc8 #################### Dockerfile: /tools/docker/Dockerfile.test_gcc8 Build-Path: / Build-Args: GIT_COMMIT_SHA=d5892a0e673d4d8e0e2af1cf6c322d321d19d77f SPACK_CACHE=gs://cp2k-spack-cache 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 412.9MB Step 1/44 : FROM ubuntu:20.04 20.04: Pulling from library/ubuntu 13b7e930469f: Pulling fs layer 13b7e930469f: Verifying Checksum 13b7e930469f: Download complete 13b7e930469f: Pull complete Digest: sha256:8feb4d8ca5354def3d8fce243717141ce31e2c428701f6682bd2fafe15388214 Status: Downloaded newer image for ubuntu:20.04 ---> b7bab04fd9aa Step 2/44 : RUN export DEBIAN_FRONTEND=noninteractive DEBCONF_NONINTERACTIVE_SEEN=true && apt-get update -qq && apt-get install -qq --no-install-recommends cmake less nano make ninja-build wget python3 ca-certificates gcc-8 g++-8 gfortran-8 libfftw3-dev libopenblas-dev libint2-dev libxc-dev libhdf5-dev && rm -rf /var/lib/apt/lists/* ---> Using cache ---> ebd5a350e3dc Step 3/44 : RUN ln -sf /usr/bin/gcc-8 /usr/local/bin/gcc && ln -sf /usr/bin/g++-8 /usr/local/bin/g++ && ln -sf /usr/bin/gfortran-8 /usr/local/bin/gfortran ---> Using cache ---> 357382db6b65 Step 4/44 : WORKDIR /opt/cp2k-toolchain ---> Using cache ---> 47e50ee02065 Step 5/44 : COPY ./tools/toolchain/install_requirements*.sh ./ ---> Using cache ---> 2998e636f4ac Step 6/44 : RUN ./install_requirements.sh ubuntu:20.04 ---> Using cache ---> 81d8e00a61dd Step 7/44 : RUN mkdir scripts ---> Using cache ---> c60e2c77e6e3 Step 8/44 : 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 ./tools/toolchain/scripts/generate_cmake_options.sh ./scripts/ ---> Using cache ---> e2ea5dfe370a Step 9/44 : COPY ./tools/toolchain/install_cp2k_toolchain.sh . ---> Using cache ---> 393438f13a21 Step 10/44 : RUN ./install_cp2k_toolchain.sh --mpi-mode=no --with-dbcsr --with-gcc=system --with-cmake --with-ninja=system --with-openblas=system --with-libxc=no --with-libint=no --with-fftw=no --with-libxsmm=no --with-spglib=no --with-libvori=no --dry-run --list-cmake-options=no ---> Using cache ---> e396bf7a0279 Step 11/44 : COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/ ---> Using cache ---> e13ab89e4a11 Step 12/44 : RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build ---> Using cache ---> 3926c253fb1a Step 13/44 : COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/ ---> Using cache ---> 906aae04ab57 Step 14/44 : RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build ---> Using cache ---> 533f4a429fff Step 15/44 : COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/ ---> Using cache ---> f786acb6687e Step 16/44 : RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build ---> Using cache ---> 30846ec02b95 Step 17/44 : COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/ ---> Using cache ---> c18a93310490 Step 18/44 : RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build ---> Using cache ---> 9b88e9967285 Step 19/44 : COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/ ---> Using cache ---> 11e6decdc8bb Step 20/44 : RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build ---> Using cache ---> ad36620a88a4 Step 21/44 : COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/ ---> Using cache ---> b189ad0fb8b3 Step 22/44 : RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build ---> Using cache ---> 9c48bba68160 Step 23/44 : COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/ ---> Using cache ---> 7eca975d623e Step 24/44 : RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build ---> Using cache ---> 297cb4460edd Step 25/44 : COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ ---> Using cache ---> 169589ab9304 Step 26/44 : RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build ---> Using cache ---> 5ab3c8f78b8c Step 27/44 : COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ ---> Using cache ---> 22f73ceae158 Step 28/44 : RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build ---> Using cache ---> afcd2efa35ed Step 29/44 : COPY ./tools/toolchain/scripts/stage9/ ./scripts/stage9/ ---> Using cache ---> 1a15b569c68b Step 30/44 : RUN ./scripts/stage9/install_stage9.sh && rm -rf ./build ---> Using cache ---> 8ffb845b9bc9 Step 31/44 : WORKDIR /opt/cp2k ---> Using cache ---> 1d76f9936f20 Step 32/44 : COPY ./src ./src ---> 72645bf5c6c6 Step 33/44 : COPY ./data ./data ---> e891e606ce12 Step 34/44 : COPY ./tools/build_utils ./tools/build_utils ---> f507e83e3063 Step 35/44 : COPY ./cmake ./cmake ---> 93eb3b8f3486 Step 36/44 : COPY ./CMakeLists.txt . ---> 81cfbc402aca Step 37/44 : COPY ./tools/docker/scripts/build_cp2k.sh . ---> cc62ba9c2423 Step 38/44 : RUN ./build_cp2k.sh ubuntu ssmp ---> Running in fe75cbb4e4a2 ==================== Building CP2K ==================== -- The Fortran compiler identification is GNU 8.4.0 -- The C compiler identification is GNU 8.4.0 -- The CXX compiler identification is GNU 8.4.0 -- Detecting Fortran compiler ABI info -- Detecting Fortran compiler ABI info - done -- Check for working Fortran compiler: /usr/local/bin/gfortran - skipped -- Detecting C compiler ABI info -- Detecting C compiler ABI info - done -- Check for working C compiler: /usr/local/bin/gcc - skipped -- Detecting C compile features -- Detecting C compile features - done -- Detecting CXX compiler ABI info -- Detecting CXX compiler ABI info - done -- Check for working CXX compiler: /usr/local/bin/g++ - skipped -- Detecting CXX compile features -- Detecting CXX compile features - done -- Found PkgConfig: /usr/bin/pkg-config (found version "0.29.1") -- Found Python: /usr/bin/python3.8 (found version "3.8.10") found components: Interpreter -- Performing Test CMAKE_HAVE_LIBC_PTHREAD -- Performing Test CMAKE_HAVE_LIBC_PTHREAD - Failed -- Looking for pthread_create in pthreads -- Looking for pthread_create in pthreads - not found -- Looking for pthread_create in pthread -- Looking for pthread_create in pthread - found -- Found Threads: TRUE -- Checking for module 'mpi-c' -- No package 'mpi-c' found -- Could NOT find MPI_C (missing: MPI_C_LIB_NAMES MPI_C_HEADER_DIR MPI_C_WORKS) -- Checking for module 'mpi-cxx' -- No package 'mpi-cxx' found -- Could NOT find MPI_CXX (missing: MPI_CXX_LIB_NAMES MPI_CXX_HEADER_DIR MPI_CXX_WORKS) -- Checking for module 'mpi-fort' -- No package 'mpi-fort' found -- Could NOT find MPI_Fortran (missing: MPI_Fortran_LIB_NAMES MPI_Fortran_F77_HEADER_DIR MPI_Fortran_MODULE_DIR MPI_Fortran_WORKS) -- Could NOT find MPI (missing: MPI_C_FOUND MPI_CXX_FOUND MPI_Fortran_FOUND CXX C Fortran) -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") found components: CXX C Fortran -- Could NOT find MKL (missing: CP2K_MKL_INCLUDE_DIRS) -- Checking for module 'openblas' -- Found openblas, version 0.3.8 -- Found OpenBLAS: /usr/include/x86_64-linux-gnu -- Found Blas: /usr/lib/x86_64-linux-gnu/openblas-pthread/libopenblas.so -- Found Lapack: /usr/lib/x86_64-linux-gnu/openblas-pthread/libopenblas.so ------------------------------------------------------------ - OPENMP - ------------------------------------------------------------ -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") found components: Fortran C CXX ------------------------------------------------------------ - DBCSR - ------------------------------------------------------------ -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") ------------------------------------------------------------ - Other dependencies - ------------------------------------------------------------ -- Found HDF5: /usr/lib/x86_64-linux-gnu/hdf5/serial/libhdf5.so;/usr/lib/x86_64-linux-gnu/libpthread.so;/usr/lib/x86_64-linux-gnu/libsz.so;/usr/lib/x86_64-linux-gnu/libz.so;/usr/lib/x86_64-linux-gnu/libdl.so;/usr/lib/x86_64-linux-gnu/libm.so;/usr/lib/x86_64-linux-gnu/hdf5/serial/libhdf5_fortran.so;/usr/lib/x86_64-linux-gnu/hdf5/serial/libhdf5.so;/usr/lib/x86_64-linux-gnu/libpthread.so;/usr/lib/x86_64-linux-gnu/libsz.so;/usr/lib/x86_64-linux-gnu/libz.so;/usr/lib/x86_64-linux-gnu/libdl.so;/usr/lib/x86_64-linux-gnu/libm.so (found version "1.10.4") found components: C Fortran -- Checking for one of the modules 'fftw3' -- Checking for one of the modules 'fftw3f' -- Checking for one of the modules 'fftw3l' -- Checking for one of the modules 'fftw3q' -- Found Fftw: /usr/include -- Checking for module 'libint2' -- Found libint2, version 2.6.0 -- Found Libint2: /usr/include;/usr/include/libint2;/usr/include/eigen3;/usr/include -- Performing Test f2008-norm2 -- Performing Test f2008-norm2 - Success -- Performing Test f2008-block_construct -- Performing Test f2008-block_construct - Success -- Performing Test f2008-contiguous -- Performing Test f2008-contiguous - Success -- Performing Test f95-reshape-order-allocatable -- Performing Test f95-reshape-order-allocatable - Success -- FYPP preprocessor found. -------------------------------------------------------------------- - - - Summary of enabled dependencies - - - -------------------------------------------------------------------- - BLAS - vendor: OpenBLAS - include directories: /usr/include/x86_64-linux-gnu - libraries: /usr/lib/x86_64-linux-gnu/openblas-pthread/libopenblas.so - LAPACK - include directories: /usr/include/x86_64-linux-gnu - libraries: /usr/lib/x86_64-linux-gnu/openblas-pthread/libopenblas.so - HDF5 - version: 1.10.4 - include directories: /usr/include/hdf5/serial - libraries: /usr/lib/x86_64-linux-gnu/hdf5/serial/libhdf5.so;/usr/lib/x86_64-linux-gnu/libpthread.so;/usr/lib/x86_64-linux-gnu/libsz.so;/usr/lib/x86_64-linux-gnu/libz.so;/usr/lib/x86_64-linux-gnu/libdl.so;/usr/lib/x86_64-linux-gnu/libm.so;/usr/lib/x86_64-linux-gnu/hdf5/serial/libhdf5_fortran.so;/usr/lib/x86_64-linux-gnu/hdf5/serial/libhdf5.so;/usr/lib/x86_64-linux-gnu/libpthread.so;/usr/lib/x86_64-linux-gnu/libsz.so;/usr/lib/x86_64-linux-gnu/libz.so;/usr/lib/x86_64-linux-gnu/libdl.so;/usr/lib/x86_64-linux-gnu/libm.so - FFTW3 - include directories: /usr/include - libraries: /usr/lib/x86_64-linux-gnu/libfftw3.so - Libint2 - include directories: /usr/include;/usr/include/libint2;/usr/include/eigen3;/usr/include - libraries: /usr/lib/x86_64-linux-gnu/libint2.so -------------------------------------------------------------------- - - - List of dependencies not included in this build - - - -------------------------------------------------------------------- - MPI - DFTD4 - DeePMD - PEXSI - ACE (libpace) - TBLITE - SIRIUS - Spglib - LibSMEAGOL - COSMA - SpLA - MiMiC - openPMD - GPU acceleration is disabled - ELPA - DLA-Future - PLUMED - LIBXSMM - LibXC - Libvori - LibTorch - TREXIO - GreenX After building and installing CP2K the regtests can be run with the following command: /opt/cp2k/tests/do_regtest.py /opt/cp2k/bin ssmp -- Configuring done (3.1s) -- Generating done (0.3s) -- Build files have been written to: /opt/cp2k/build Compiling CP2K ... done ---> Removed intermediate container fe75cbb4e4a2 ---> f8d5002f47ec Step 39/44 : ARG TESTOPTS="--skipdir=QS/regtest-rs-dhft" ---> Running in 0700d44b3de1 ---> Removed intermediate container 0700d44b3de1 ---> 22aa7683b17f Step 40/44 : COPY ./tests ./tests ---> 96e93f5a4705 Step 41/44 : COPY ./tools/docker/scripts/test_regtest.sh ./ ---> c97b57ea83da Step 42/44 : RUN /bin/bash -o pipefail -c " TESTOPTS='${TESTOPTS}' ./test_regtest.sh ubuntu ssmp |& tee report.log && rm -rf regtesting" ---> Running in 5c8466017579 ========== Running Regtests ========== + ./tests/do_regtest.py ./build/bin/ ssmp --skipdir=QS/regtest-rs-dhft *************************** Testing started **************************** ----------------------------- Settings --------------------------------- MPI ranks: 1 OpenMP threads: 2 GPU devices: 0 Workers: 16 Timeout [s]: 400 Work base dir: /opt/cp2k/regtesting/TEST-2026-03-28_06-23-51 MPI exec: mpiexec -n {N} --bind-to none Smoke test: False Valgrind: False Keepalive: False Flag slow: False Debug: False Binary dir: /opt/cp2k/build/bin CP2K data dir: /opt/cp2k/data VERSION: ssmp Flags: omp,libint,fftw3,hdf5 ------------------------------------------------------------------------ Traceback (most recent call last): File "./tests/do_regtest.py", line 698, in loop.run_until_complete(main()) File "/usr/lib/python3.8/asyncio/base_events.py", line 616, in run_until_complete return future.result() File "./tests/do_regtest.py", line 123, in main if cfg.work_base_dir.is_relative_to(cfg.cp2k_root / "tests"): AttributeError: 'PosixPath' object has no attribute 'is_relative_to' + exit 0 ---> Removed intermediate container 5c8466017579 ---> 4c18d5567de9 Step 43/44 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Running in f35b6617a2c4 ---> Removed intermediate container f35b6617a2c4 ---> c0f66db3cdeb Step 44/44 : ENTRYPOINT [] ---> Running in 663a981b6bc2 ---> Removed intermediate container 663a981b6bc2 ---> b47edaea47e0 [Warning] One or more build-args [GIT_COMMIT_SHA SPACK_CACHE] were not consumed Successfully built b47edaea47e0 Successfully tagged us-central1-docker.pkg.dev/cp2k-org-project/cp2kci/img_cp2k-gcc8:master Pushing new image... done. #################### Running Image cp2k-gcc8 #################### EndDate: 2026-03-28 06:24:39+00:00