mirror of
https://github.com/cp2k/cp2k.git
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102 lines
3.4 KiB
Text
102 lines
3.4 KiB
Text
#
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# This file was created by generate_dockerfiles.py.
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# Usage: podman build --shm-size=1g -f ./Dockerfile.build_hip_rocm_Mi50 ../../
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#
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FROM rocm/dev-ubuntu-24.04:7.2-complete
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# Install some Ubuntu packages.
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RUN apt-get update -qq && apt-get install -qq --no-install-recommends \
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hipblas \
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gfortran \
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mpich \
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libmpich-dev \
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&& rm -rf /var/lib/apt/lists/*
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# Remove LTO from Ubuntu's MPICH
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RUN sed -i -e 's/-flto=auto//g' -e 's/-ffat-lto-objects//g' \
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/usr/lib/x86_64-linux-gnu/pkgconfig/mpich.pc \
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/usr/bin/*.mpich
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# Setup HIP environment.
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ENV ROCM_PATH /opt/rocm
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ENV PATH ${PATH}:${ROCM_PATH}/bin
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ENV LD_LIBRARY_PATH ${LD_LIBRARY_PATH}:${ROCM_PATH}/lib
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ENV HIP_PLATFORM amd
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RUN hipconfig
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# Install requirements for the toolchain.
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WORKDIR /opt/cp2k-toolchain
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COPY ./tools/toolchain/install_requirements*.sh ./
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RUN ./install_requirements.sh ubuntu
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# Install the toolchain.
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RUN mkdir scripts
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COPY ./tools/toolchain/scripts/VERSION \
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./tools/toolchain/scripts/parse_if.py \
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./tools/toolchain/scripts/tool_kit.sh \
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./tools/toolchain/scripts/common_vars.sh \
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./tools/toolchain/scripts/signal_trap.sh \
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./tools/toolchain/scripts/get_openblas_arch.sh \
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./scripts/
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COPY ./tools/toolchain/install_cp2k_toolchain.sh .
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RUN ./install_cp2k_toolchain.sh \
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--mpi-mode=mpich \
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--enable-hip=yes \
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--gpu-ver=Mi50 \
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--with-dbcsr \
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--dry-run
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# Dry-run leaves behind config files for the followup install scripts.
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# This breaks up the lengthy installation into smaller build steps.
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COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/
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RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build
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COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/
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RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build
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COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/
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RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build
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COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/
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RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build
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COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/
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RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build
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COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/
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RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build
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COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/
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RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build
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COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/
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RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build
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COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/
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RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build
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COPY ./tools/toolchain/scripts/stage9/ ./scripts/stage9/
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RUN ./scripts/stage9/install_stage9.sh && rm -rf ./build
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# Install CP2K sources.
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WORKDIR /opt/cp2k
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COPY ./src ./src
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COPY ./data ./data
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COPY ./tools/build_utils ./tools/build_utils
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COPY ./cmake ./cmake
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COPY ./CMakeLists.txt .
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# Compile CP2K.
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COPY ./tools/docker/scripts/build_cp2k.sh .
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RUN ./build_cp2k.sh toolchain_hip_Mi50 psmp
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# Run build test.
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COPY ./tools/docker/scripts/test_build.sh .
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RUN ./test_build.sh "toolchain_hip_Mi50" "psmp" 2>&1 | tee report.log
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# Output the report if the image is old and was therefore pulled from the build cache.
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CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/'
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ENTRYPOINT []
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#EOF
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