StartDate: 2024-09-18 08:04:43+00:00 CpuId: 32x AMD EPYC (3rd Gen) (Milan) [Zen 3], 7nm (SMT disabled) CommitSHA: 3481aeb4935136b8dc59b3c967e0f6e3c4f06cc5 CommitTime: 2024-09-18 09:37:53 +0200 CommitAuthor: Matthias Krack CommitSubject: Update Darwin arch files for Sequoia 15.0 #################### Building Image cp2k-hip-rocm-build #################### Dockerfile: /tools/docker/Dockerfile.build_hip_rocm_Mi100 Build-Path: / Build-Args: GIT_COMMIT_SHA=3481aeb4935136b8dc59b3c967e0f6e3c4f06cc5 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 396.6MB 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 ---> 3b6fda5f7f3b Step 13/47 : COPY ./tools/toolchain/install_cp2k_toolchain.sh . ---> Using cache ---> d6503cd4703c Step 14/47 : RUN ./install_cp2k_toolchain.sh --mpi-mode=mpich --enable-hip=yes --gpu-ver=Mi100 --dry-run ---> Using cache ---> dab55cfe6701 Step 15/47 : COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/ ---> b77e0bf95c16 Step 16/47 : RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build ---> Running in ebb14758337b ==================== Finding GCC from system paths ==================== path to gcc is /usr/bin/gcc path to g++ is /usr/bin/g++ path to gfortran is /usr/bin/gfortran Found include directory /usr/include Step gcc took 0.00 seconds. Step intel took 0.00 seconds. ==================== Getting proc arch info using OpenBLAS tools ==================== wget --quiet https://www.cp2k.org/static/downloads/OpenBLAS-0.3.28.tar.gz -O OpenBLAS-0.3.28.tar.gz OpenBLAS-0.3.28.tar.gz: OK Checksum of OpenBLAS-0.3.28.tar.gz Ok OpenBLAS detected LIBCORE = zen OpenBLAS detected ARCH = x86_64 ==================== Installing CMake ==================== wget --quiet https://www.cp2k.org/static/downloads/cmake-3.30.0-linux-x86_64.sh -O cmake-3.30.0-linux-x86_64.sh cmake-3.30.0-linux-x86_64.sh: OK Checksum of cmake-3.30.0-linux-x86_64.sh Ok Installing from scratch into /opt/cp2k-toolchain/install/cmake-3.30.0 Step cmake took 4.00 seconds. Ninja required for DFTD4 Step ninja took 0.00 seconds. Removing intermediate container ebb14758337b ---> 523a1695184b Step 17/47 : COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/ ---> 5834f2aeb8dd Step 18/47 : RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build ---> Running in 0438f15961b1 ==================== Finding MPICH from system paths ==================== path to mpiexec is /usr/bin/mpiexec path to mpicc is /usr/bin/mpicc path to mpicxx is /usr/bin/mpicxx path to mpifort is /usr/bin/mpifort libmpifort is found in ld search path libmpicxx is found in ld search path libmpi is found in ld search path Step mpich took 0.00 seconds. Removing intermediate container 0438f15961b1 ---> 68a6d872fe94 Step 19/47 : COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/ ---> 59df3d9d536f Step 20/47 : RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build ---> Running in b4bdacb03d72 ==================== Installing OpenBLAS ==================== wget --quiet https://www.cp2k.org/static/downloads/OpenBLAS-0.3.28.tar.gz -O OpenBLAS-0.3.28.tar.gz OpenBLAS-0.3.28.tar.gz: OK Checksum of OpenBLAS-0.3.28.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/openblas-0.3.28 Installing OpenBLAS library for target ZEN Step openblas took 105.00 seconds. Removing intermediate container b4bdacb03d72 ---> 6707aa892ae5 Step 21/47 : COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/ ---> 99f7a6ec6867 Step 22/47 : RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build ---> Running in d3d2a97c946f ==================== 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 53.00 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 281.00 seconds. ==================== Installing LIBXC ==================== wget --quiet https://www.cp2k.org/static/downloads/libxc-6.2.2.tar.gz -O libxc-6.2.2.tar.gz libxc-6.2.2.tar.gz: OK Checksum of libxc-6.2.2.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libxc-6.2.2 Step libxc took 52.00 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 Step libgrpp took 11.00 seconds. Removing intermediate container d3d2a97c946f ---> 884b2f28839a Step 23/47 : COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/ ---> 33914dbd6d9d Step 24/47 : RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build ---> Running in aad79cf9995a ==================== Installing Libxsmm ==================== wget --quiet https://www.cp2k.org/static/downloads/libxsmm-f7cbb551da7d3ebe82e8c94e5d2cdc4670df0528.tar.gz -O libxsmm-f7cbb551da7d3ebe82e8c94e5d2cdc4670df0528.tar.gz wget --quiet https://github.com/libxsmm/libxsmm/archive/f7cbb551da7d3ebe82e8c94e5d2cdc4670df0528.tar.gz -O libxsmm-f7cbb551da7d3ebe82e8c94e5d2cdc4670df0528.tar.gz ERROR: (./scripts/stage4/install_libxsmm.sh) failed to download https://www.cp2k.org/static/downloads/libxsmm-f7cbb551da7d3ebe82e8c94e5d2cdc4670df0528.tar.gz libxsmm-f7cbb551da7d3ebe82e8c94e5d2cdc4670df0528.tar.gz: OK Checksum of libxsmm-f7cbb551da7d3ebe82e8c94e5d2cdc4670df0528.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libxsmm-f7cbb551da7d3ebe82e8c94e5d2cdc4670df0528 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 aad79cf9995a ---> 0ff1bc92a2ad Step 25/47 : COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/ ---> a2ab8c82919f Step 26/47 : RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build ---> Running in 569c85586209 ==================== Installing ELPA ==================== wget --quiet https://www.cp2k.org/static/downloads/elpa-2024.03.001.tar.gz -O elpa-2024.03.001.tar.gz elpa-2024.03.001.tar.gz: OK Checksum of elpa-2024.03.001.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/elpa-2024.03.001/cpu Step elpa took 95.00 seconds. Step ptscotch took 0.00 seconds. Step superlu took 0.00 seconds. Step pexsi took 0.00 seconds. Removing intermediate container 569c85586209 ---> 746dd011da33 Step 27/47 : COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/ ---> 805073ed422a Step 28/47 : RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build ---> Running in 25ad00856fb5 Step quip took 0.00 seconds. ==================== 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 51.00 seconds. Step plumed took 0.00 seconds. Step deepmd took 0.00 seconds. Removing intermediate container 25ad00856fb5 ---> dd8dc5d2ab75 Step 29/47 : COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ ---> 82d14078a0c9 Step 30/47 : RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build ---> Running in deacfcb9563f ==================== Installing hdf5 ==================== wget --quiet https://www.cp2k.org/static/downloads/hdf5-1.14.2.tar.bz2 -O hdf5-1.14.2.tar.bz2 hdf5-1.14.2.tar.bz2: OK Checksum of hdf5-1.14.2.tar.bz2 Ok Installing from scratch into /opt/cp2k-toolchain/install/hdf5-1.14.2 Step hdf5 took 56.00 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 24.00 seconds. ==================== Installing spglib ==================== wget --quiet https://www.cp2k.org/static/downloads/spglib-2.3.1.tar.gz -O spglib-2.3.1.tar.gz spglib-2.3.1.tar.gz: OK Checksum of spglib-2.3.1.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/spglib-2.3.1 Step spglib took 3.00 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 libtorch took 0.00 seconds. Removing intermediate container deacfcb9563f ---> 38f06a3297b9 Step 31/47 : COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ ---> 6daea7cd7e62 Step 32/47 : RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build ---> Running in a4273a51f2db ==================== 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 16.00 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 Step sirius took 192.00 seconds. Step dftd4 took 0.00 seconds. Removing intermediate container a4273a51f2db ---> 524045b6d69e Step 33/47 : COPY ./tools/toolchain/scripts/arch_base.tmpl ./tools/toolchain/scripts/generate_arch_files.sh ./scripts/ ---> 507334c57413 Step 34/47 : RUN ./scripts/generate_arch_files.sh && rm -rf ./build ---> Running in 318a2d89cb65 ==================== 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 318a2d89cb65 ---> 4c205f64aac5 Step 35/47 : WORKDIR /opt/cp2k ---> Running in 7db7a97ad4ae Removing intermediate container 7db7a97ad4ae ---> b4e641419f11 Step 36/47 : COPY ./Makefile . ---> fe599d6053a6 Step 37/47 : COPY ./src ./src ---> 7c127ddfad7c Step 38/47 : COPY ./exts ./exts ---> 7af1c7c1a2bf Step 39/47 : COPY ./tools/build_utils ./tools/build_utils ---> 2498cdde8d37 Step 40/47 : RUN /bin/bash -c " mkdir -p arch && ln -vs /opt/cp2k-toolchain/install/arch/local_hip.psmp ./arch/" ---> Running in b489739ac346 './arch/local_hip.psmp' -> '/opt/cp2k-toolchain/install/arch/local_hip.psmp' Removing intermediate container b489739ac346 ---> 2e61049061c3 Step 41/47 : COPY ./data ./data ---> d66a3a46925a Step 42/47 : COPY ./tests ./tests ---> 942f65da29ba Step 43/47 : COPY ./tools/regtesting ./tools/regtesting ---> 7dddad2345de Step 44/47 : COPY ./tools/docker/scripts/test_build.sh . ---> 4c39e3084134 Step 45/47 : RUN ./test_build.sh "local_hip" "psmp" 2>&1 | tee report.log ---> Running in 6d4b1c5a4c85 Compiling cp2k... done. Summary: Compilation works fine. Status: OK Removing intermediate container 6d4b1c5a4c85 ---> e0d2352eb89f Step 46/47 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Running in 1f3122d29ba8 Removing intermediate container 1f3122d29ba8 ---> 7d3c2b957315 Step 47/47 : ENTRYPOINT [] ---> Running in cfb77361029e Removing intermediate container cfb77361029e ---> 9fab71351b5c [Warning] One or more build-args [GIT_COMMIT_SHA] were not consumed Successfully built 9fab71351b5c 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: 2024-09-18 08:37:58+00:00