StartDate: 2025-02-12 09:11:05+00:00 CpuId: 32x AMD EPYC (3rd Gen) (Milan) [Zen 3], 7nm (SMT disabled) CommitSHA: fe60209c42da9b22ff2f878c46530e16aa26751c CommitTime: 2025-02-12 08:48:07 +0100 CommitAuthor: Matthias Krack CommitSubject: Adapt test tolerance #################### Building Image cp2k-hip-rocm-build #################### Dockerfile: /tools/docker/Dockerfile.build_hip_rocm_Mi100 Build-Path: / Build-Args: GIT_COMMIT_SHA=fe60209c42da9b22ff2f878c46530e16aa26751c 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 399.5MB Step 1/47 : FROM rocm/dev-ubuntu-22.04:5.3.2-complete 5.3.2-complete: Pulling from rocm/dev-ubuntu-22.04 e96e057aae67: Already exists 5aaf392dce58: Already exists 1f126d0f78e5: Already exists 9acbe3e75c55: Already exists Digest: sha256:a7b6fb55d3b7344788af9e0f69fc15cf8b66112bf2984441edfad3948b895d44 Status: Downloaded newer image for rocm/dev-ubuntu-22.04:5.3.2-complete ---> 3cc7535ba714 Step 2/47 : RUN apt-get update -qq && apt-get install -qq --no-install-recommends hipblas gfortran mpich libmpich-dev && rm -rf /var/lib/apt/lists/* ---> Using cache ---> 7c305b66bbab Step 3/47 : ENV ROCM_PATH /opt/rocm ---> Using cache ---> 00f60746864d Step 4/47 : ENV PATH ${PATH}:${ROCM_PATH}/bin ---> Using cache ---> c7691a4625c0 Step 5/47 : ENV LD_LIBRARY_PATH ${LD_LIBRARY_PATH}:${ROCM_PATH}/lib ---> Using cache ---> 71797c5053fd Step 6/47 : ENV HIP_PLATFORM amd ---> Using cache ---> 4d13be977e04 Step 7/47 : RUN hipconfig ---> Using cache ---> 48dfa2dd9ea5 Step 8/47 : WORKDIR /opt/cp2k-toolchain ---> Using cache ---> 022e1aef521d Step 9/47 : COPY ./tools/toolchain/install_requirements*.sh ./ ---> Using cache ---> 5517f06c9cbd Step 10/47 : RUN ./install_requirements.sh ubuntu ---> Using cache ---> fd9dce80445b Step 11/47 : RUN mkdir scripts ---> Using cache ---> 125afb7ee239 Step 12/47 : 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 ---> 910c14a52ec2 Step 13/47 : COPY ./tools/toolchain/install_cp2k_toolchain.sh . ---> Using cache ---> e6fcc25a9744 Step 14/47 : RUN ./install_cp2k_toolchain.sh --mpi-mode=mpich --enable-hip=yes --gpu-ver=Mi100 --dry-run ---> Using cache ---> bd972c7cdb78 Step 15/47 : COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/ ---> Using cache ---> 95d2fbed7b17 Step 16/47 : RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build ---> Using cache ---> 61ee3655f872 Step 17/47 : COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/ ---> Using cache ---> ca7ef985ec64 Step 18/47 : RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build ---> Using cache ---> 34ecb0399e3d Step 19/47 : COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/ ---> Using cache ---> c34fc6776e29 Step 20/47 : RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build ---> Using cache ---> 1fe14286d07d Step 21/47 : COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/ ---> c02af3f48d9a Step 22/47 : RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build ---> Running in 05321afc251f ==================== Installing FFTW ==================== wget --quiet https://www.cp2k.org/static/downloads/fftw-3.3.10.tar.gz -O fftw-3.3.10.tar.gz fftw-3.3.10.tar.gz: OK Checksum of fftw-3.3.10.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/fftw-3.3.10 Step fftw took 54.00 seconds. ==================== Installing LIBINT ==================== wget --quiet https://www.cp2k.org/static/downloads/libint-v2.6.0-cp2k-lmax-5.tgz -O libint-v2.6.0-cp2k-lmax-5.tgz libint-v2.6.0-cp2k-lmax-5.tgz: OK Checksum of libint-v2.6.0-cp2k-lmax-5.tgz Ok Installing from scratch into /opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5 Step libint took 288.00 seconds. ==================== Installing LIBXC ==================== wget --quiet https://www.cp2k.org/static/downloads/libxc-7.0.0.tar.bz2 -O libxc-7.0.0.tar.bz2 libxc-7.0.0.tar.bz2: OK Checksum of libxc-7.0.0.tar.bz2 Ok Installing from scratch into /opt/cp2k-toolchain/install/libxc-7.0.0 Step libxc took 383.00 seconds. ==================== Installing LIBGRPP ==================== wget --quiet https://www.cp2k.org/static/downloads/libgrpp-main-20231225.zip -O libgrpp-main-20231225.zip libgrpp-main-20231225.zip: OK Checksum of libgrpp-main-20231225.zip Ok Installing from scratch into /opt/cp2k-toolchain/install/libgrpp-main-20231225 patching file CMakeLists.txt patching file cmake/grppConfig.cmake.in patching file cmake/libgrpp.pc.in patching file libgrpp/CMakeLists.txt Step libgrpp took 11.00 seconds. Removing intermediate container 05321afc251f ---> a3b866de9f1c Step 23/47 : COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/ ---> 14010fdb3272 Step 24/47 : RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build ---> Running in 59f9550bce72 ==================== Installing Libxsmm ==================== wget --quiet https://www.cp2k.org/static/downloads/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec.tar.gz -O libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec.tar.gz wget --quiet https://github.com/libxsmm/libxsmm/archive/e0c4a2389afba36c453233ad7de07bd92c715bec.tar.gz -O libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec.tar.gz ERROR: (./scripts/stage4/install_libxsmm.sh) failed to download https://www.cp2k.org/static/downloads/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec.tar.gz libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec.tar.gz: OK Checksum of libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec Step libxsmm took 12.00 seconds. ==================== Installing ScaLAPACK ==================== wget --quiet https://www.cp2k.org/static/downloads/scalapack-2.2.1.tgz -O scalapack-2.2.1.tgz scalapack-2.2.1.tgz: OK Checksum of scalapack-2.2.1.tgz Ok Installing from scratch into /opt/cp2k-toolchain/install/scalapack-2.2.1 Step scalapack took 14.00 seconds. ==================== Installing COSMA ==================== wget --quiet https://www.cp2k.org/static/downloads/COSMA-v2.6.6.tar.gz -O COSMA-v2.6.6.tar.gz COSMA-v2.6.6.tar.gz: OK Checksum of COSMA-v2.6.6.tar.gz Ok wget --quiet https://www.cp2k.org/static/downloads/COSTA-v2.2.2.tar.gz -O COSTA-v2.2.2.tar.gz COSTA-v2.2.2.tar.gz: OK Checksum of COSTA-v2.2.2.tar.gz Ok wget --quiet https://www.cp2k.org/static/downloads/Tiled-MM-v2.3.1.tar.gz -O Tiled-MM-v2.3.1.tar.gz Tiled-MM-v2.3.1.tar.gz: OK Checksum of Tiled-MM-v2.3.1.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/COSMA-2.6.6 Step cosma took 44.00 seconds. Removing intermediate container 59f9550bce72 ---> aa509e5366cc Step 25/47 : COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/ ---> 5a288f9bb5eb Step 26/47 : RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build ---> Running in 5d38b0d39ef8 ==================== Installing ELPA ==================== wget --quiet https://www.cp2k.org/static/downloads/elpa-2024.05.001.tar.gz -O elpa-2024.05.001.tar.gz elpa-2024.05.001.tar.gz: OK Checksum of elpa-2024.05.001.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/elpa-2024.05.001/cpu Step elpa took 99.00 seconds. Removing intermediate container 5d38b0d39ef8 ---> 953d95ee6197 Step 27/47 : COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/ ---> 6df135954dc8 Step 28/47 : RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build ---> Running in b099c05102c9 ==================== Installing gsl ==================== wget --quiet https://www.cp2k.org/static/downloads/gsl-2.8.tar.gz -O gsl-2.8.tar.gz gsl-2.8.tar.gz: OK Checksum of gsl-2.8.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/gsl-2.8 Step gsl took 52.00 seconds. Step plumed took 0.00 seconds. Step libtorch took 0.00 seconds. Step deepmd took 0.00 seconds. Removing intermediate container b099c05102c9 ---> bd2a9648529f Step 29/47 : COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ ---> f8ed947ab5fb Step 30/47 : RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build ---> Running in a8d4275440e7 ==================== Installing hdf5 ==================== wget --quiet https://www.cp2k.org/static/downloads/hdf5-1.14.5.tar.gz -O hdf5-1.14.5.tar.gz hdf5-1.14.5.tar.gz: OK Checksum of hdf5-1.14.5.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/hdf5-1.14.5 Step hdf5 took 53.00 seconds. ==================== Installing libvdwxc ==================== wget --quiet https://www.cp2k.org/static/downloads/libvdwxc-0.4.0.tar.gz -O libvdwxc-0.4.0.tar.gz libvdwxc-0.4.0.tar.gz: OK Checksum of libvdwxc-0.4.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libvdwxc-0.4.0 Step libvdwxc took 23.00 seconds. ==================== Installing spglib ==================== wget --quiet https://www.cp2k.org/static/downloads/spglib-2.5.0.tar.gz -O spglib-2.5.0.tar.gz spglib-2.5.0.tar.gz: OK Checksum of spglib-2.5.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/spglib-2.5.0 Step spglib took 4.00 seconds. ==================== Installing libvori ==================== wget --quiet https://www.cp2k.org/static/downloads/libvori-220621.tar.gz -O libvori-220621.tar.gz libvori-220621.tar.gz: OK Checksum of libvori-220621.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libvori-220621 Step libvori took 15.00 seconds. Step libsmeagol took 0.00 seconds. Removing intermediate container a8d4275440e7 ---> 9220dceb8754 Step 31/47 : COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ ---> 101e6f01595b Step 32/47 : RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build ---> Running in 5e43f76fba2a ==================== Installing pugixml ==================== wget --quiet https://www.cp2k.org/static/downloads/pugixml-1.14.tar.gz -O pugixml-1.14.tar.gz pugixml-1.14.tar.gz: OK Checksum of pugixml-1.14.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/pugixml-1.14 Step pugixml took 6.00 seconds. ==================== Installing spfft ==================== wget --quiet https://www.cp2k.org/static/downloads/SpFFT-1.1.0.tar.gz -O SpFFT-1.1.0.tar.gz SpFFT-1.1.0.tar.gz: OK Checksum of SpFFT-1.1.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/SpFFT-1.1.0 Step spfft took 13.00 seconds. ==================== Installing spla ==================== wget --quiet https://www.cp2k.org/static/downloads/SpLA-1.6.1.tar.gz -O SpLA-1.6.1.tar.gz SpLA-1.6.1.tar.gz: OK Checksum of SpLA-1.6.1.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/SpLA-1.6.1 Step spla took 15.00 seconds. ==================== Installing SIRIUS ==================== wget --quiet https://www.cp2k.org/static/downloads/SIRIUS-7.6.1.tar.gz -O SIRIUS-7.6.1.tar.gz SIRIUS-7.6.1.tar.gz: OK Checksum of SIRIUS-7.6.1.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/sirius-7.6.1 patching file src/potential/xc_functional_base.hpp patching file cmake/sirius_cxxConfig.cmake.in Step sirius took 191.00 seconds. Step dftd4 took 0.00 seconds. Step trexio took 0.00 seconds. Removing intermediate container 5e43f76fba2a ---> 0f3aa1fc272d Step 33/47 : COPY ./tools/toolchain/scripts/arch_base.tmpl ./tools/toolchain/scripts/generate_arch_files.sh ./scripts/ ---> 2df10f4f3122 Step 34/47 : RUN ./scripts/generate_arch_files.sh && rm -rf ./build ---> Running in 7deebfe057af ==================== generating arch files ==================== arch files can be found in the /opt/cp2k-toolchain/install/arch subdirectory path to hipcc is /usr/bin/hipcc libhipblas is found in ld search path Found lib directory /opt/rocm-5.3.2/lib libhipfft is found in ld search path Found lib directory /opt/rocm-5.3.2/lib libamdhip64 is found in ld search path Found lib directory /opt/rocm-5.3.2/lib libhipfft is found in ld search path Found lib directory /opt/rocm-5.3.2/lib librocblas is found in ld search path Found lib directory /opt/rocm-5.3.2/lib libroctx64 is found in ld search path Found lib directory /opt/rocm-5.3.2/lib libroctracer64 is found in ld search path Found lib directory /opt/rocm-5.3.2/lib Wrote /opt/cp2k-toolchain/install/arch/local.ssmp Wrote /opt/cp2k-toolchain/install/arch/local_static.ssmp Wrote /opt/cp2k-toolchain/install/arch/local.sdbg Wrote /opt/cp2k-toolchain/install/arch/local_asan.ssmp Wrote /opt/cp2k-toolchain/install/arch/local_coverage.sdbg Wrote /opt/cp2k-toolchain/install/arch/local.psmp Wrote /opt/cp2k-toolchain/install/arch/local.pdbg Wrote /opt/cp2k-toolchain/install/arch/local_asan.psmp Wrote /opt/cp2k-toolchain/install/arch/local_static.psmp Wrote /opt/cp2k-toolchain/install/arch/local_warn.psmp Wrote /opt/cp2k-toolchain/install/arch/local_coverage.pdbg Wrote /opt/cp2k-toolchain/install/arch/local_hip.ssmp Wrote /opt/cp2k-toolchain/install/arch/local_hip.sdbg Wrote /opt/cp2k-toolchain/install/arch/local_hip.psmp Wrote /opt/cp2k-toolchain/install/arch/local_hip.pdbg Wrote /opt/cp2k-toolchain/install/arch/local_hip_warn.psmp Wrote /opt/cp2k-toolchain/install/arch/local_coverage_hip.pdbg ========================== usage ========================= Done! Now copy: cp /opt/cp2k-toolchain/install/arch/* to the cp2k/arch/ directory To use the installed tools and libraries and cp2k version compiled with it you will first need to execute at the prompt: source /opt/cp2k-toolchain/install/setup To build CP2K you should change directory: cd cp2k/ make -j 32 ARCH=local VERSION="ssmp sdbg psmp pdbg" arch files for GPU enabled CUDA versions are named "local_cuda.*" arch files for GPU enabled HIP versions are named "local_hip.*" arch files for OpenCL (GPU) versions are named "local_opencl.*" arch files for coverage versions are named "local_coverage.*" Note that these pre-built arch files are for the GNU compiler, users have to adapt them for other compilers. It is possible to use the provided CP2K arch files as guidance. Removing intermediate container 7deebfe057af ---> 625d9ae2d5ff Step 35/47 : WORKDIR /opt/cp2k ---> Running in 22df487f6d9a Removing intermediate container 22df487f6d9a ---> f43b9e24a1df Step 36/47 : COPY ./Makefile . ---> c96848d5aeeb Step 37/47 : COPY ./src ./src ---> d8ca72ee1ff4 Step 38/47 : COPY ./exts ./exts ---> 15fd64caea98 Step 39/47 : COPY ./tools/build_utils ./tools/build_utils ---> e778e3daf614 Step 40/47 : RUN /bin/bash -c " mkdir -p arch && ln -vs /opt/cp2k-toolchain/install/arch/local_hip.psmp ./arch/" ---> Running in bfc2ec130069 './arch/local_hip.psmp' -> '/opt/cp2k-toolchain/install/arch/local_hip.psmp' Removing intermediate container bfc2ec130069 ---> e3cc9ae2128a Step 41/47 : COPY ./data ./data ---> 3ee19ee2f928 Step 42/47 : COPY ./tests ./tests ---> 51e3d6c07b60 Step 43/47 : COPY ./tools/regtesting ./tools/regtesting ---> 2f71589ae5b0 Step 44/47 : COPY ./tools/docker/scripts/test_build.sh . ---> 1b027538dfe2 Step 45/47 : RUN ./test_build.sh "local_hip" "psmp" 2>&1 | tee report.log ---> Running in e98ce932e19c Compiling cp2k... done. Summary: Compilation works fine. Status: OK Removing intermediate container e98ce932e19c ---> 8a05ff5c7f74 Step 46/47 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Running in 3801c29afd4f Removing intermediate container 3801c29afd4f ---> 7866a3b54a23 Step 47/47 : ENTRYPOINT [] ---> Running in a2899386bb9c Removing intermediate container a2899386bb9c ---> 6999c2a2eb01 [Warning] One or more build-args [GIT_COMMIT_SHA] were not consumed Successfully built 6999c2a2eb01 Successfully tagged us-central1-docker.pkg.dev/cp2k-org-project/cp2kci/img_cp2k-hip-rocm-build:master Pushing new image... done. #################### Running Image cp2k-hip-rocm-build #################### EndDate: 2025-02-12 09:48:15+00:00