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FROM nvidia/cuda:11.3.1-devel-ubuntu20.04 | ||
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# author: Ole Schuett | ||
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# Installs toolchain with CUDA. | ||
# WARNING: The resulting image will violate the GPL and must not be distributed. | ||
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# Setup CUDA environment. | ||
ENV CUDA_PATH /usr/local/cuda | ||
ENV LD_LIBRARY_PATH /usr/local/cuda/lib64 | ||
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# install Ubuntu packages. | ||
COPY ./install_requirements_ubuntu.sh . | ||
RUN ./install_requirements_ubuntu.sh | ||
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# Install some more Ubuntu packages. | ||
RUN apt-get update -qq && apt-get install -qq --no-install-recommends \ | ||
gfortran \ | ||
mpich \ | ||
libmpich-dev \ | ||
&& rm -rf /var/lib/apt/lists/* | ||
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# Build toolchain. | ||
WORKDIR /opt/cp2k-toolchain | ||
RUN mkdir scripts | ||
COPY ./scripts/VERSION \ | ||
./scripts/parse_if.py \ | ||
./scripts/tool_kit.sh \ | ||
./scripts/common_vars.sh \ | ||
./scripts/signal_trap.sh \ | ||
./scripts/get_openblas_arch.sh \ | ||
./scripts/ | ||
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# Dry-run leaves behind config files for the followup install scripts. | ||
# This breaks up the lengthy installation into smaller docker build steps. | ||
ARG GPU_VERSION | ||
ARG LIBINT_LMAX=5 | ||
COPY ./install_cp2k_toolchain.sh . | ||
RUN ./install_cp2k_toolchain.sh \ | ||
--mpi-mode=mpich \ | ||
--libint-lmax=${LIBINT_LMAX} \ | ||
--enable-cuda=yes \ | ||
--gpu-ver=${GPU_VERSION} \ | ||
--dry-run | ||
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COPY ./scripts/stage0/ ./scripts/stage0/ | ||
RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build | ||
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COPY ./scripts/stage1/ ./scripts/stage1/ | ||
RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build | ||
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COPY ./scripts/stage2/ ./scripts/stage2/ | ||
RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build | ||
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COPY ./scripts/stage3/ ./scripts/stage3/ | ||
RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build | ||
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COPY ./scripts/stage4/ ./scripts/stage4/ | ||
RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build | ||
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COPY ./scripts/stage5/ ./scripts/stage5/ | ||
RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build | ||
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COPY ./scripts/stage6/ ./scripts/stage6/ | ||
RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build | ||
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COPY ./scripts/stage7/ ./scripts/stage7/ | ||
RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build | ||
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COPY ./scripts/stage8/ ./scripts/stage8/ | ||
RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build | ||
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COPY ./scripts/arch_base.tmpl \ | ||
./scripts/generate_arch_files.sh \ | ||
./scripts/ | ||
RUN ./scripts/generate_arch_files.sh && rm -rf ./build | ||
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#EOF |