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| Original file line number | Diff line number | Diff line change |
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| # | ||
| # This file was created by generate_dockerfiles.py. | ||
| # Usage: docker build -f ./Dockerfile.prod_cuda_A100 ../../ | ||
| # | ||
|
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||
| FROM nvidia/cuda:11.3.1-devel-ubuntu20.04 | ||
|
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||
| # Setup CUDA environment. | ||
| ENV CUDA_PATH /usr/local/cuda | ||
| ENV LD_LIBRARY_PATH /usr/local/cuda/lib64 | ||
|
|
||
| # Install Ubuntu packages. | ||
| RUN apt-get update -qq && apt-get install -qq --no-install-recommends \ | ||
| gfortran \ | ||
| mpich \ | ||
| libmpich-dev \ | ||
| && rm -rf /var/lib/apt/lists/* | ||
|
|
||
| # Install requirements for the toolchain. | ||
| WORKDIR /opt/cp2k-toolchain | ||
| COPY ./tools/toolchain/install_requirements*.sh ./ | ||
| RUN ./install_requirements.sh ubuntu | ||
|
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| # Install the toolchain. | ||
| RUN mkdir scripts | ||
| 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/ | ||
| COPY ./tools/toolchain/install_cp2k_toolchain.sh . | ||
| RUN ./install_cp2k_toolchain.sh \ | ||
| --mpi-mode=mpich \ | ||
| --enable-cuda=yes \ | ||
| --gpu-ver=A100 \ | ||
| --dry-run | ||
|
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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. | ||
| COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/ | ||
| RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build | ||
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| COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/ | ||
| RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build | ||
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| COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/ | ||
| RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build | ||
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| COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/ | ||
| RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build | ||
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| COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/ | ||
| RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build | ||
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| COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/ | ||
| RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build | ||
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| COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/ | ||
| RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build | ||
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| COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ | ||
| RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build | ||
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| COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ | ||
| RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build | ||
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| COPY ./tools/toolchain/scripts/arch_base.tmpl \ | ||
| ./tools/toolchain/scripts/generate_arch_files.sh \ | ||
| ./scripts/ | ||
| RUN ./scripts/generate_arch_files.sh && rm -rf ./build | ||
|
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||
| # Install CP2K using local_cuda.psmp. | ||
| WORKDIR /workspace/cp2k | ||
| ARG GIT_COMMIT_SHA | ||
| COPY ./Makefile . | ||
| COPY ./src ./src | ||
| COPY ./exts ./exts | ||
| COPY ./tools/build_utils ./tools/build_utils | ||
| RUN /bin/bash -c " \ | ||
| if [ -n "${GIT_COMMIT_SHA}" ] ; then echo "git:\${GIT_COMMIT_SHA::7}" > REVISION; fi && \ | ||
| mkdir -p arch && \ | ||
| ln -vs /opt/cp2k-toolchain/install/arch/local_cuda.psmp ./arch/ && \ | ||
| echo 'Compiling cp2k...' && \ | ||
| source /opt/cp2k-toolchain/install/setup && \ | ||
| make -j ARCH=local_cuda VERSION=psmp && \ | ||
| rm -rf lib obj exe/local_cuda/*_unittest.psmp" | ||
| COPY ./data ./data | ||
| COPY ./tests ./tests | ||
| COPY ./tools/regtesting ./tools/regtesting | ||
|
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||
| # Run regression tests. | ||
| ARG TESTOPTS | ||
| RUN /bin/bash -c " \ | ||
| source /opt/cp2k-toolchain/install/setup && \ | ||
| ./tools/regtesting/do_regtest.py 'local_cuda' 'psmp' "${TESTOPTS}" |& tee regtests.log && \ | ||
| rm -rf regtesting" | ||
|
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||
| # Setup entry point for production. | ||
| COPY ./tools/docker/scripts/prod_entrypoint.sh ./ | ||
| ENTRYPOINT ["./prod_entrypoint.sh", "local_cuda", "psmp"] | ||
| CMD ["cp2k", "--help"] | ||
|
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||
| #EOF |
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,105 @@ | ||
| # | ||
| # This file was created by generate_dockerfiles.py. | ||
| # Usage: docker build -f ./Dockerfile.prod_cuda_P100 ../../ | ||
| # | ||
|
|
||
| FROM nvidia/cuda:11.3.1-devel-ubuntu20.04 | ||
|
|
||
| # Setup CUDA environment. | ||
| ENV CUDA_PATH /usr/local/cuda | ||
| ENV LD_LIBRARY_PATH /usr/local/cuda/lib64 | ||
|
|
||
| # Install Ubuntu packages. | ||
| RUN apt-get update -qq && apt-get install -qq --no-install-recommends \ | ||
| gfortran \ | ||
| mpich \ | ||
| libmpich-dev \ | ||
| && rm -rf /var/lib/apt/lists/* | ||
|
|
||
| # Install requirements for the toolchain. | ||
| WORKDIR /opt/cp2k-toolchain | ||
| COPY ./tools/toolchain/install_requirements*.sh ./ | ||
| RUN ./install_requirements.sh ubuntu | ||
|
|
||
| # Install the toolchain. | ||
| RUN mkdir scripts | ||
| 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/ | ||
| COPY ./tools/toolchain/install_cp2k_toolchain.sh . | ||
| RUN ./install_cp2k_toolchain.sh \ | ||
| --mpi-mode=mpich \ | ||
| --enable-cuda=yes \ | ||
| --gpu-ver=P100 \ | ||
| --dry-run | ||
|
|
||
| # Dry-run leaves behind config files for the followup install scripts. | ||
| # This breaks up the lengthy installation into smaller docker build steps. | ||
| COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/ | ||
| RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build | ||
|
|
||
| COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/ | ||
| RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build | ||
|
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||
| COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/ | ||
| RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build | ||
|
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| COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/ | ||
| RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build | ||
|
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| COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/ | ||
| RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build | ||
|
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| COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/ | ||
| RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build | ||
|
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||
| COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/ | ||
| RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build | ||
|
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| COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ | ||
| RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build | ||
|
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| COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ | ||
| RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build | ||
|
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||
| COPY ./tools/toolchain/scripts/arch_base.tmpl \ | ||
| ./tools/toolchain/scripts/generate_arch_files.sh \ | ||
| ./scripts/ | ||
| RUN ./scripts/generate_arch_files.sh && rm -rf ./build | ||
|
|
||
| # Install CP2K using local_cuda.psmp. | ||
| WORKDIR /workspace/cp2k | ||
| ARG GIT_COMMIT_SHA | ||
| COPY ./Makefile . | ||
| COPY ./src ./src | ||
| COPY ./exts ./exts | ||
| COPY ./tools/build_utils ./tools/build_utils | ||
| RUN /bin/bash -c " \ | ||
| if [ -n "${GIT_COMMIT_SHA}" ] ; then echo "git:\${GIT_COMMIT_SHA::7}" > REVISION; fi && \ | ||
| mkdir -p arch && \ | ||
| ln -vs /opt/cp2k-toolchain/install/arch/local_cuda.psmp ./arch/ && \ | ||
| echo 'Compiling cp2k...' && \ | ||
| source /opt/cp2k-toolchain/install/setup && \ | ||
| make -j ARCH=local_cuda VERSION=psmp && \ | ||
| rm -rf lib obj exe/local_cuda/*_unittest.psmp" | ||
| COPY ./data ./data | ||
| COPY ./tests ./tests | ||
| COPY ./tools/regtesting ./tools/regtesting | ||
|
|
||
| # Run regression tests. | ||
| ARG TESTOPTS | ||
| RUN /bin/bash -c " \ | ||
| source /opt/cp2k-toolchain/install/setup && \ | ||
| ./tools/regtesting/do_regtest.py 'local_cuda' 'psmp' "${TESTOPTS}" |& tee regtests.log && \ | ||
| rm -rf regtesting" | ||
|
|
||
| # Setup entry point for production. | ||
| COPY ./tools/docker/scripts/prod_entrypoint.sh ./ | ||
| ENTRYPOINT ["./prod_entrypoint.sh", "local_cuda", "psmp"] | ||
| CMD ["cp2k", "--help"] | ||
|
|
||
| #EOF |
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,105 @@ | ||
| # | ||
| # This file was created by generate_dockerfiles.py. | ||
| # Usage: docker build -f ./Dockerfile.prod_cuda_V100 ../../ | ||
| # | ||
|
|
||
| FROM nvidia/cuda:11.3.1-devel-ubuntu20.04 | ||
|
|
||
| # Setup CUDA environment. | ||
| ENV CUDA_PATH /usr/local/cuda | ||
| ENV LD_LIBRARY_PATH /usr/local/cuda/lib64 | ||
|
|
||
| # Install Ubuntu packages. | ||
| RUN apt-get update -qq && apt-get install -qq --no-install-recommends \ | ||
| gfortran \ | ||
| mpich \ | ||
| libmpich-dev \ | ||
| && rm -rf /var/lib/apt/lists/* | ||
|
|
||
| # Install requirements for the toolchain. | ||
| WORKDIR /opt/cp2k-toolchain | ||
| COPY ./tools/toolchain/install_requirements*.sh ./ | ||
| RUN ./install_requirements.sh ubuntu | ||
|
|
||
| # Install the toolchain. | ||
| RUN mkdir scripts | ||
| 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/ | ||
| COPY ./tools/toolchain/install_cp2k_toolchain.sh . | ||
| RUN ./install_cp2k_toolchain.sh \ | ||
| --mpi-mode=mpich \ | ||
| --enable-cuda=yes \ | ||
| --gpu-ver=V100 \ | ||
| --dry-run | ||
|
|
||
| # Dry-run leaves behind config files for the followup install scripts. | ||
| # This breaks up the lengthy installation into smaller docker build steps. | ||
| COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/ | ||
| RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build | ||
|
|
||
| COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/ | ||
| RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build | ||
|
|
||
| COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/ | ||
| RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build | ||
|
|
||
| COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/ | ||
| RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build | ||
|
|
||
| COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/ | ||
| RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build | ||
|
|
||
| COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/ | ||
| RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build | ||
|
|
||
| COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/ | ||
| RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build | ||
|
|
||
| COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ | ||
| RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build | ||
|
|
||
| COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ | ||
| RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build | ||
|
|
||
| COPY ./tools/toolchain/scripts/arch_base.tmpl \ | ||
| ./tools/toolchain/scripts/generate_arch_files.sh \ | ||
| ./scripts/ | ||
| RUN ./scripts/generate_arch_files.sh && rm -rf ./build | ||
|
|
||
| # Install CP2K using local_cuda.psmp. | ||
| WORKDIR /workspace/cp2k | ||
| ARG GIT_COMMIT_SHA | ||
| COPY ./Makefile . | ||
| COPY ./src ./src | ||
| COPY ./exts ./exts | ||
| COPY ./tools/build_utils ./tools/build_utils | ||
| RUN /bin/bash -c " \ | ||
| if [ -n "${GIT_COMMIT_SHA}" ] ; then echo "git:\${GIT_COMMIT_SHA::7}" > REVISION; fi && \ | ||
| mkdir -p arch && \ | ||
| ln -vs /opt/cp2k-toolchain/install/arch/local_cuda.psmp ./arch/ && \ | ||
| echo 'Compiling cp2k...' && \ | ||
| source /opt/cp2k-toolchain/install/setup && \ | ||
| make -j ARCH=local_cuda VERSION=psmp && \ | ||
| rm -rf lib obj exe/local_cuda/*_unittest.psmp" | ||
| COPY ./data ./data | ||
| COPY ./tests ./tests | ||
| COPY ./tools/regtesting ./tools/regtesting | ||
|
|
||
| # Run regression tests. | ||
| ARG TESTOPTS | ||
| RUN /bin/bash -c " \ | ||
| source /opt/cp2k-toolchain/install/setup && \ | ||
| ./tools/regtesting/do_regtest.py 'local_cuda' 'psmp' "${TESTOPTS}" |& tee regtests.log && \ | ||
| rm -rf regtesting" | ||
|
|
||
| # Setup entry point for production. | ||
| COPY ./tools/docker/scripts/prod_entrypoint.sh ./ | ||
| ENTRYPOINT ["./prod_entrypoint.sh", "local_cuda", "psmp"] | ||
| CMD ["cp2k", "--help"] | ||
|
|
||
| #EOF |
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