mirror of
https://github.com/cp2k/cp2k.git
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Filter invalid combinations
This commit is contained in:
Matthias Krack
parent
d53834fba4
commit
305ec3327c
11 changed files with 23 additions and 1101 deletions
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@ -1,114 +0,0 @@
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#
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# This file was created by generate_docker_files.py
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#
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# Usage: docker build -f ./Dockerfile.2023.2_mpich_generic_cuda_A100_psmp -t cp2k/cp2k:2023.2_mpich_generic_cuda_A100_psmp .
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# Stage 1: build step
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FROM nvidia/cuda:12.2.0-devel-ubuntu22.04 AS build
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# Setup CUDA environment
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ENV CUDA_PATH /usr/local/cuda
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ENV LD_LIBRARY_PATH /usr/local/cuda/lib64
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# Disable JIT cache as there seems to be an issue with file locking on overlayfs
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# See also https://github.com/cp2k/cp2k/pull/2337
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ENV CUDA_CACHE_DISABLE 1
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||||
# Install packages required for the CP2K toolchain build
|
||||
RUN apt-get update -qq && apt-get install -qq --no-install-recommends \
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g++ gcc gfortran libmpich-dev mpich openssh-client python3 libtool libtool-bin \
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bzip2 ca-certificates git make patch pkg-config unzip wget zlib1g-dev
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# Download CP2K
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||||
RUN git clone --recursive -b support/v2023.2 https://github.com/cp2k/cp2k.git /opt/cp2k
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# Build CP2K toolchain for target CPU generic
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WORKDIR /opt/cp2k/tools/toolchain
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RUN /bin/bash -c -o pipefail \
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"./install_cp2k_toolchain.sh -j 8 \
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--install-all \
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--enable-cuda=yes --gpu-ver=A100 --with-libtorch=no \
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--target-cpu=generic \
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--with-cusolvermp=no \
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--with-gcc=system \
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--with-mpich=system"
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# Build CP2K for target CPU generic
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WORKDIR /opt/cp2k
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RUN /bin/bash -c -o pipefail \
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"cp ./tools/toolchain/install/arch/local_cuda.psmp ./arch/; \
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source ./tools/toolchain/install/setup; \
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make -j 8 ARCH=local_cuda VERSION=psmp"
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# Collect components for installation and remove symbolic links
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RUN /bin/bash -c -o pipefail \
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"mkdir -p /toolchain/install /toolchain/scripts; \
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for libdir in \$(ldd ./exe/local_cuda/cp2k.psmp | \
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grep /opt/cp2k/tools/toolchain/install | \
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awk '{print \$3}' | cut -d/ -f7 | \
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sort | uniq) setup; do \
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cp -ar /opt/cp2k/tools/toolchain/install/\${libdir} /toolchain/install; \
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done; \
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cp /opt/cp2k/tools/toolchain/scripts/tool_kit.sh /toolchain/scripts; \
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unlink ./exe/local_cuda/cp2k.popt; \
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unlink ./exe/local_cuda/cp2k_shell.psmp"
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# Stage 2: install step
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FROM nvidia/cuda:12.2.0-devel-ubuntu22.04 AS install
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# Install required packages
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RUN apt-get update -qq && apt-get install -qq --no-install-recommends \
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g++ gcc gfortran libmpich-dev mpich openssh-client python3 && rm -rf /var/lib/apt/lists/*
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# Install CP2K binaries
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COPY --from=build /opt/cp2k/exe/local_cuda/ /opt/cp2k/exe/local_cuda/
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# Install CP2K regression tests
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COPY --from=build /opt/cp2k/tests/ /opt/cp2k/tests/
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COPY --from=build /opt/cp2k/tools/regtesting/ /opt/cp2k/tools/regtesting/
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COPY --from=build /opt/cp2k/src/grid/sample_tasks/ /opt/cp2k/src/grid/sample_tasks/
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# Install CP2K database files
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COPY --from=build /opt/cp2k/data/ /opt/cp2k/data/
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# Install shared libraries required by the CP2K binaries
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COPY --from=build /toolchain/ /opt/cp2k/tools/toolchain/
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# Create links to CP2K binaries
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RUN /bin/bash -c -o pipefail \
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"for binary in cp2k dumpdcd graph xyz2dcd; do \
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ln -sf /opt/cp2k/exe/local_cuda/\${binary}.psmp \
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/usr/local/bin/\${binary}; \
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done; \
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ln -sf /opt/cp2k/exe/local_cuda/cp2k.psmp \
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/usr/local/bin/cp2k_shell; \
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ln -sf /opt/cp2k/exe/local_cuda/cp2k.psmp \
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/usr/local/bin/cp2k.popt"
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# Create entrypoint script file
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RUN printf "#!/bin/bash\n\
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ulimit -c 0 -s unlimited\n\
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export CUDA_CACHE_DISABLE=1\n\
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export CUDA_PATH=/usr/local/cuda\n\
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export LD_LIBRARY_PATH=\${LD_LIBRARY_PATH}:\${CUDA_PATH}/lib64\n\
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export OMP_STACKSIZE=16M\n\
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export PATH=/opt/cp2k/exe/local_cuda:\${PATH}\n\
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source /opt/cp2k/tools/toolchain/install/setup\n\
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\"\$@\"" \
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>/usr/local/bin/entrypoint.sh && chmod 755 /usr/local/bin/entrypoint.sh
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# Create shortcut for regression test
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RUN printf "/opt/cp2k/tools/regtesting/do_regtest.py --maxtasks 8 --workbasedir /mnt \$* local_cuda psmp" \
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>/usr/local/bin/run_tests && chmod 755 /usr/local/bin/run_tests
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# Define entrypoint
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WORKDIR /mnt
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ENTRYPOINT ["/usr/local/bin/entrypoint.sh"]
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CMD ["cp2k", "--help"]
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# Label docker image
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LABEL author="CP2K Developers" \
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cp2k_version="2023.2" \
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dockerfile_generator_version="0.2"
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# EOF
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|
|
@ -1,114 +0,0 @@
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#
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# This file was created by generate_docker_files.py
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#
|
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# Usage: docker build -f ./Dockerfile.2023.2_mpich_native_cuda_A100_psmp -t cp2k/cp2k:2023.2_mpich_native_cuda_A100_psmp .
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# Stage 1: build step
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FROM nvidia/cuda:12.2.0-devel-ubuntu22.04 AS build
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|
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# Setup CUDA environment
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ENV CUDA_PATH /usr/local/cuda
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ENV LD_LIBRARY_PATH /usr/local/cuda/lib64
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|
||||
# Disable JIT cache as there seems to be an issue with file locking on overlayfs
|
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# See also https://github.com/cp2k/cp2k/pull/2337
|
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ENV CUDA_CACHE_DISABLE 1
|
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|
||||
# Install packages required for the CP2K toolchain build
|
||||
RUN apt-get update -qq && apt-get install -qq --no-install-recommends \
|
||||
g++ gcc gfortran libmpich-dev mpich openssh-client python3 libtool libtool-bin \
|
||||
bzip2 ca-certificates git make patch pkg-config unzip wget zlib1g-dev
|
||||
|
||||
# Download CP2K
|
||||
RUN git clone --recursive -b support/v2023.2 https://github.com/cp2k/cp2k.git /opt/cp2k
|
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|
||||
# Build CP2K toolchain for target CPU native
|
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WORKDIR /opt/cp2k/tools/toolchain
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RUN /bin/bash -c -o pipefail \
|
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"./install_cp2k_toolchain.sh -j 8 \
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--install-all \
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--enable-cuda=yes --gpu-ver=A100 --with-libtorch=no \
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--target-cpu=native \
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--with-cusolvermp=no \
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--with-gcc=system \
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--with-mpich=system"
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|
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# Build CP2K for target CPU native
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WORKDIR /opt/cp2k
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RUN /bin/bash -c -o pipefail \
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"cp ./tools/toolchain/install/arch/local_cuda.psmp ./arch/; \
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source ./tools/toolchain/install/setup; \
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make -j 8 ARCH=local_cuda VERSION=psmp"
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|
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# Collect components for installation and remove symbolic links
|
||||
RUN /bin/bash -c -o pipefail \
|
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"mkdir -p /toolchain/install /toolchain/scripts; \
|
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for libdir in \$(ldd ./exe/local_cuda/cp2k.psmp | \
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grep /opt/cp2k/tools/toolchain/install | \
|
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awk '{print \$3}' | cut -d/ -f7 | \
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sort | uniq) setup; do \
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cp -ar /opt/cp2k/tools/toolchain/install/\${libdir} /toolchain/install; \
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done; \
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cp /opt/cp2k/tools/toolchain/scripts/tool_kit.sh /toolchain/scripts; \
|
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unlink ./exe/local_cuda/cp2k.popt; \
|
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unlink ./exe/local_cuda/cp2k_shell.psmp"
|
||||
|
||||
# Stage 2: install step
|
||||
FROM nvidia/cuda:12.2.0-devel-ubuntu22.04 AS install
|
||||
|
||||
# Install required packages
|
||||
RUN apt-get update -qq && apt-get install -qq --no-install-recommends \
|
||||
g++ gcc gfortran libmpich-dev mpich openssh-client python3 && rm -rf /var/lib/apt/lists/*
|
||||
|
||||
# Install CP2K binaries
|
||||
COPY --from=build /opt/cp2k/exe/local_cuda/ /opt/cp2k/exe/local_cuda/
|
||||
|
||||
# Install CP2K regression tests
|
||||
COPY --from=build /opt/cp2k/tests/ /opt/cp2k/tests/
|
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COPY --from=build /opt/cp2k/tools/regtesting/ /opt/cp2k/tools/regtesting/
|
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COPY --from=build /opt/cp2k/src/grid/sample_tasks/ /opt/cp2k/src/grid/sample_tasks/
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|
||||
# Install CP2K database files
|
||||
COPY --from=build /opt/cp2k/data/ /opt/cp2k/data/
|
||||
|
||||
# Install shared libraries required by the CP2K binaries
|
||||
COPY --from=build /toolchain/ /opt/cp2k/tools/toolchain/
|
||||
|
||||
# Create links to CP2K binaries
|
||||
RUN /bin/bash -c -o pipefail \
|
||||
"for binary in cp2k dumpdcd graph xyz2dcd; do \
|
||||
ln -sf /opt/cp2k/exe/local_cuda/\${binary}.psmp \
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/usr/local/bin/\${binary}; \
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done; \
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||||
ln -sf /opt/cp2k/exe/local_cuda/cp2k.psmp \
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/usr/local/bin/cp2k_shell; \
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||||
ln -sf /opt/cp2k/exe/local_cuda/cp2k.psmp \
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/usr/local/bin/cp2k.popt"
|
||||
|
||||
# Create entrypoint script file
|
||||
RUN printf "#!/bin/bash\n\
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ulimit -c 0 -s unlimited\n\
|
||||
export CUDA_CACHE_DISABLE=1\n\
|
||||
export CUDA_PATH=/usr/local/cuda\n\
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||||
export LD_LIBRARY_PATH=\${LD_LIBRARY_PATH}:\${CUDA_PATH}/lib64\n\
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||||
export OMP_STACKSIZE=16M\n\
|
||||
export PATH=/opt/cp2k/exe/local_cuda:\${PATH}\n\
|
||||
source /opt/cp2k/tools/toolchain/install/setup\n\
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\"\$@\"" \
|
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>/usr/local/bin/entrypoint.sh && chmod 755 /usr/local/bin/entrypoint.sh
|
||||
|
||||
# Create shortcut for regression test
|
||||
RUN printf "/opt/cp2k/tools/regtesting/do_regtest.py --maxtasks 8 --workbasedir /mnt \$* local_cuda psmp" \
|
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>/usr/local/bin/run_tests && chmod 755 /usr/local/bin/run_tests
|
||||
|
||||
# Define entrypoint
|
||||
WORKDIR /mnt
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||||
ENTRYPOINT ["/usr/local/bin/entrypoint.sh"]
|
||||
CMD ["cp2k", "--help"]
|
||||
|
||||
# Label docker image
|
||||
LABEL author="CP2K Developers" \
|
||||
cp2k_version="2023.2" \
|
||||
dockerfile_generator_version="0.2"
|
||||
|
||||
# EOF
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||||
|
|
@ -1,105 +0,0 @@
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#
|
||||
# This file was created by generate_docker_files.py
|
||||
#
|
||||
# Usage: docker build -f ./Dockerfile.2023.2_mpich_znver2_psmp -t cp2k/cp2k:2023.2_mpich_znver2_psmp .
|
||||
|
||||
# Stage 1: build step
|
||||
FROM ubuntu:22.04 AS build
|
||||
|
||||
|
||||
# Install packages required for the CP2K toolchain build
|
||||
RUN apt-get update -qq && apt-get install -qq --no-install-recommends \
|
||||
g++ gcc gfortran libmpich-dev mpich openssh-client python3 \
|
||||
bzip2 ca-certificates git make patch pkg-config unzip wget zlib1g-dev
|
||||
|
||||
# Download CP2K
|
||||
RUN git clone --recursive -b support/v2023.2 https://github.com/cp2k/cp2k.git /opt/cp2k
|
||||
|
||||
# Build CP2K toolchain for target CPU znver2
|
||||
WORKDIR /opt/cp2k/tools/toolchain
|
||||
RUN /bin/bash -c -o pipefail \
|
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"./install_cp2k_toolchain.sh -j 8 \
|
||||
--install-all \
|
||||
--enable-cuda=no \
|
||||
--target-cpu=znver2 \
|
||||
--with-cusolvermp=no \
|
||||
--with-gcc=system \
|
||||
--with-mpich=system"
|
||||
|
||||
# Build CP2K for target CPU znver2
|
||||
WORKDIR /opt/cp2k
|
||||
RUN /bin/bash -c -o pipefail \
|
||||
"cp ./tools/toolchain/install/arch/local.psmp ./arch/; \
|
||||
source ./tools/toolchain/install/setup; \
|
||||
make -j 8 ARCH=local VERSION=psmp"
|
||||
|
||||
# Collect components for installation and remove symbolic links
|
||||
RUN /bin/bash -c -o pipefail \
|
||||
"mkdir -p /toolchain/install /toolchain/scripts; \
|
||||
for libdir in \$(ldd ./exe/local/cp2k.psmp | \
|
||||
grep /opt/cp2k/tools/toolchain/install | \
|
||||
awk '{print \$3}' | cut -d/ -f7 | \
|
||||
sort | uniq) setup; do \
|
||||
cp -ar /opt/cp2k/tools/toolchain/install/\${libdir} /toolchain/install; \
|
||||
done; \
|
||||
cp /opt/cp2k/tools/toolchain/scripts/tool_kit.sh /toolchain/scripts; \
|
||||
unlink ./exe/local/cp2k.popt; \
|
||||
unlink ./exe/local/cp2k_shell.psmp"
|
||||
|
||||
# Stage 2: install step
|
||||
FROM ubuntu:22.04 AS install
|
||||
|
||||
# Install required packages
|
||||
RUN apt-get update -qq && apt-get install -qq --no-install-recommends \
|
||||
g++ gcc gfortran libmpich-dev mpich openssh-client python3 && rm -rf /var/lib/apt/lists/*
|
||||
|
||||
# Install CP2K binaries
|
||||
COPY --from=build /opt/cp2k/exe/local/ /opt/cp2k/exe/local/
|
||||
|
||||
# Install CP2K regression tests
|
||||
COPY --from=build /opt/cp2k/tests/ /opt/cp2k/tests/
|
||||
COPY --from=build /opt/cp2k/tools/regtesting/ /opt/cp2k/tools/regtesting/
|
||||
COPY --from=build /opt/cp2k/src/grid/sample_tasks/ /opt/cp2k/src/grid/sample_tasks/
|
||||
|
||||
# Install CP2K database files
|
||||
COPY --from=build /opt/cp2k/data/ /opt/cp2k/data/
|
||||
|
||||
# Install shared libraries required by the CP2K binaries
|
||||
COPY --from=build /toolchain/ /opt/cp2k/tools/toolchain/
|
||||
|
||||
# Create links to CP2K binaries
|
||||
RUN /bin/bash -c -o pipefail \
|
||||
"for binary in cp2k dumpdcd graph xyz2dcd; do \
|
||||
ln -sf /opt/cp2k/exe/local/\${binary}.psmp \
|
||||
/usr/local/bin/\${binary}; \
|
||||
done; \
|
||||
ln -sf /opt/cp2k/exe/local/cp2k.psmp \
|
||||
/usr/local/bin/cp2k_shell; \
|
||||
ln -sf /opt/cp2k/exe/local/cp2k.psmp \
|
||||
/usr/local/bin/cp2k.popt"
|
||||
|
||||
# Create entrypoint script file
|
||||
RUN printf "#!/bin/bash\n\
|
||||
ulimit -c 0 -s unlimited\n\
|
||||
\
|
||||
export OMP_STACKSIZE=16M\n\
|
||||
export PATH=/opt/cp2k/exe/local:\${PATH}\n\
|
||||
source /opt/cp2k/tools/toolchain/install/setup\n\
|
||||
\"\$@\"" \
|
||||
>/usr/local/bin/entrypoint.sh && chmod 755 /usr/local/bin/entrypoint.sh
|
||||
|
||||
# Create shortcut for regression test
|
||||
RUN printf "/opt/cp2k/tools/regtesting/do_regtest.py --maxtasks 8 --workbasedir /mnt \$* local psmp" \
|
||||
>/usr/local/bin/run_tests && chmod 755 /usr/local/bin/run_tests
|
||||
|
||||
# Define entrypoint
|
||||
WORKDIR /mnt
|
||||
ENTRYPOINT ["/usr/local/bin/entrypoint.sh"]
|
||||
CMD ["cp2k", "--help"]
|
||||
|
||||
# Label docker image
|
||||
LABEL author="CP2K Developers" \
|
||||
cp2k_version="2023.2" \
|
||||
dockerfile_generator_version="0.2"
|
||||
|
||||
# EOF
|
||||
|
|
@ -1,105 +0,0 @@
|
|||
#
|
||||
# This file was created by generate_docker_files.py
|
||||
#
|
||||
# Usage: docker build -f ./Dockerfile.2023.2_mpich_znver3_psmp -t cp2k/cp2k:2023.2_mpich_znver3_psmp .
|
||||
|
||||
# Stage 1: build step
|
||||
FROM ubuntu:22.04 AS build
|
||||
|
||||
|
||||
# Install packages required for the CP2K toolchain build
|
||||
RUN apt-get update -qq && apt-get install -qq --no-install-recommends \
|
||||
g++ gcc gfortran libmpich-dev mpich openssh-client python3 \
|
||||
bzip2 ca-certificates git make patch pkg-config unzip wget zlib1g-dev
|
||||
|
||||
# Download CP2K
|
||||
RUN git clone --recursive -b support/v2023.2 https://github.com/cp2k/cp2k.git /opt/cp2k
|
||||
|
||||
# Build CP2K toolchain for target CPU znver3
|
||||
WORKDIR /opt/cp2k/tools/toolchain
|
||||
RUN /bin/bash -c -o pipefail \
|
||||
"./install_cp2k_toolchain.sh -j 8 \
|
||||
--install-all \
|
||||
--enable-cuda=no \
|
||||
--target-cpu=znver3 \
|
||||
--with-cusolvermp=no \
|
||||
--with-gcc=system \
|
||||
--with-mpich=system"
|
||||
|
||||
# Build CP2K for target CPU znver3
|
||||
WORKDIR /opt/cp2k
|
||||
RUN /bin/bash -c -o pipefail \
|
||||
"cp ./tools/toolchain/install/arch/local.psmp ./arch/; \
|
||||
source ./tools/toolchain/install/setup; \
|
||||
make -j 8 ARCH=local VERSION=psmp"
|
||||
|
||||
# Collect components for installation and remove symbolic links
|
||||
RUN /bin/bash -c -o pipefail \
|
||||
"mkdir -p /toolchain/install /toolchain/scripts; \
|
||||
for libdir in \$(ldd ./exe/local/cp2k.psmp | \
|
||||
grep /opt/cp2k/tools/toolchain/install | \
|
||||
awk '{print \$3}' | cut -d/ -f7 | \
|
||||
sort | uniq) setup; do \
|
||||
cp -ar /opt/cp2k/tools/toolchain/install/\${libdir} /toolchain/install; \
|
||||
done; \
|
||||
cp /opt/cp2k/tools/toolchain/scripts/tool_kit.sh /toolchain/scripts; \
|
||||
unlink ./exe/local/cp2k.popt; \
|
||||
unlink ./exe/local/cp2k_shell.psmp"
|
||||
|
||||
# Stage 2: install step
|
||||
FROM ubuntu:22.04 AS install
|
||||
|
||||
# Install required packages
|
||||
RUN apt-get update -qq && apt-get install -qq --no-install-recommends \
|
||||
g++ gcc gfortran libmpich-dev mpich openssh-client python3 && rm -rf /var/lib/apt/lists/*
|
||||
|
||||
# Install CP2K binaries
|
||||
COPY --from=build /opt/cp2k/exe/local/ /opt/cp2k/exe/local/
|
||||
|
||||
# Install CP2K regression tests
|
||||
COPY --from=build /opt/cp2k/tests/ /opt/cp2k/tests/
|
||||
COPY --from=build /opt/cp2k/tools/regtesting/ /opt/cp2k/tools/regtesting/
|
||||
COPY --from=build /opt/cp2k/src/grid/sample_tasks/ /opt/cp2k/src/grid/sample_tasks/
|
||||
|
||||
# Install CP2K database files
|
||||
COPY --from=build /opt/cp2k/data/ /opt/cp2k/data/
|
||||
|
||||
# Install shared libraries required by the CP2K binaries
|
||||
COPY --from=build /toolchain/ /opt/cp2k/tools/toolchain/
|
||||
|
||||
# Create links to CP2K binaries
|
||||
RUN /bin/bash -c -o pipefail \
|
||||
"for binary in cp2k dumpdcd graph xyz2dcd; do \
|
||||
ln -sf /opt/cp2k/exe/local/\${binary}.psmp \
|
||||
/usr/local/bin/\${binary}; \
|
||||
done; \
|
||||
ln -sf /opt/cp2k/exe/local/cp2k.psmp \
|
||||
/usr/local/bin/cp2k_shell; \
|
||||
ln -sf /opt/cp2k/exe/local/cp2k.psmp \
|
||||
/usr/local/bin/cp2k.popt"
|
||||
|
||||
# Create entrypoint script file
|
||||
RUN printf "#!/bin/bash\n\
|
||||
ulimit -c 0 -s unlimited\n\
|
||||
\
|
||||
export OMP_STACKSIZE=16M\n\
|
||||
export PATH=/opt/cp2k/exe/local:\${PATH}\n\
|
||||
source /opt/cp2k/tools/toolchain/install/setup\n\
|
||||
\"\$@\"" \
|
||||
>/usr/local/bin/entrypoint.sh && chmod 755 /usr/local/bin/entrypoint.sh
|
||||
|
||||
# Create shortcut for regression test
|
||||
RUN printf "/opt/cp2k/tools/regtesting/do_regtest.py --maxtasks 8 --workbasedir /mnt \$* local psmp" \
|
||||
>/usr/local/bin/run_tests && chmod 755 /usr/local/bin/run_tests
|
||||
|
||||
# Define entrypoint
|
||||
WORKDIR /mnt
|
||||
ENTRYPOINT ["/usr/local/bin/entrypoint.sh"]
|
||||
CMD ["cp2k", "--help"]
|
||||
|
||||
# Label docker image
|
||||
LABEL author="CP2K Developers" \
|
||||
cp2k_version="2023.2" \
|
||||
dockerfile_generator_version="0.2"
|
||||
|
||||
# EOF
|
||||
|
|
@ -1,117 +0,0 @@
|
|||
#
|
||||
# This file was created by generate_docker_files.py
|
||||
#
|
||||
# Usage: docker build -f ./Dockerfile.2023.2_openmpi_generic_cuda_A100_psmp -t cp2k/cp2k:2023.2_openmpi_generic_cuda_A100_psmp .
|
||||
|
||||
# Stage 1: build step
|
||||
FROM nvidia/cuda:12.2.0-devel-ubuntu22.04 AS build
|
||||
|
||||
# Setup CUDA environment
|
||||
ENV CUDA_PATH /usr/local/cuda
|
||||
ENV LD_LIBRARY_PATH /usr/local/cuda/lib64
|
||||
|
||||
# Disable JIT cache as there seems to be an issue with file locking on overlayfs
|
||||
# See also https://github.com/cp2k/cp2k/pull/2337
|
||||
ENV CUDA_CACHE_DISABLE 1
|
||||
|
||||
# Install packages required for the CP2K toolchain build
|
||||
RUN apt-get update -qq && apt-get install -qq --no-install-recommends \
|
||||
g++ gcc gfortran openssh-client python3 libtool libtool-bin \
|
||||
bzip2 ca-certificates git make patch pkg-config unzip wget zlib1g-dev
|
||||
|
||||
# Download CP2K
|
||||
RUN git clone --recursive -b support/v2023.2 https://github.com/cp2k/cp2k.git /opt/cp2k
|
||||
|
||||
# Build CP2K toolchain for target CPU generic
|
||||
WORKDIR /opt/cp2k/tools/toolchain
|
||||
RUN /bin/bash -c -o pipefail \
|
||||
"./install_cp2k_toolchain.sh -j 8 \
|
||||
--install-all \
|
||||
--enable-cuda=yes --gpu-ver=A100 --with-libtorch=no \
|
||||
--target-cpu=generic \
|
||||
--with-cusolvermp=no \
|
||||
--with-gcc=system \
|
||||
--with-openmpi=install"
|
||||
|
||||
# Build CP2K for target CPU generic
|
||||
WORKDIR /opt/cp2k
|
||||
RUN /bin/bash -c -o pipefail \
|
||||
"cp ./tools/toolchain/install/arch/local_cuda.psmp ./arch/; \
|
||||
source ./tools/toolchain/install/setup; \
|
||||
make -j 8 ARCH=local_cuda VERSION=psmp"
|
||||
|
||||
# Collect components for installation and remove symbolic links
|
||||
RUN /bin/bash -c -o pipefail \
|
||||
"mkdir -p /toolchain/install /toolchain/scripts; \
|
||||
for libdir in \$(ldd ./exe/local_cuda/cp2k.psmp | \
|
||||
grep /opt/cp2k/tools/toolchain/install | \
|
||||
awk '{print \$3}' | cut -d/ -f7 | \
|
||||
sort | uniq) setup; do \
|
||||
cp -ar /opt/cp2k/tools/toolchain/install/\${libdir} /toolchain/install; \
|
||||
done; \
|
||||
cp /opt/cp2k/tools/toolchain/scripts/tool_kit.sh /toolchain/scripts; \
|
||||
unlink ./exe/local_cuda/cp2k.popt; \
|
||||
unlink ./exe/local_cuda/cp2k_shell.psmp"
|
||||
|
||||
# Stage 2: install step
|
||||
FROM nvidia/cuda:12.2.0-devel-ubuntu22.04 AS install
|
||||
|
||||
# Install required packages
|
||||
RUN apt-get update -qq && apt-get install -qq --no-install-recommends \
|
||||
g++ gcc gfortran openssh-client python3 && rm -rf /var/lib/apt/lists/*
|
||||
|
||||
# Install CP2K binaries
|
||||
COPY --from=build /opt/cp2k/exe/local_cuda/ /opt/cp2k/exe/local_cuda/
|
||||
|
||||
# Install CP2K regression tests
|
||||
COPY --from=build /opt/cp2k/tests/ /opt/cp2k/tests/
|
||||
COPY --from=build /opt/cp2k/tools/regtesting/ /opt/cp2k/tools/regtesting/
|
||||
COPY --from=build /opt/cp2k/src/grid/sample_tasks/ /opt/cp2k/src/grid/sample_tasks/
|
||||
|
||||
# Install CP2K database files
|
||||
COPY --from=build /opt/cp2k/data/ /opt/cp2k/data/
|
||||
|
||||
# Install shared libraries required by the CP2K binaries
|
||||
COPY --from=build /toolchain/ /opt/cp2k/tools/toolchain/
|
||||
|
||||
# Create links to CP2K binaries
|
||||
RUN /bin/bash -c -o pipefail \
|
||||
"for binary in cp2k dumpdcd graph xyz2dcd; do \
|
||||
ln -sf /opt/cp2k/exe/local_cuda/\${binary}.psmp \
|
||||
/usr/local/bin/\${binary}; \
|
||||
done; \
|
||||
ln -sf /opt/cp2k/exe/local_cuda/cp2k.psmp \
|
||||
/usr/local/bin/cp2k_shell; \
|
||||
ln -sf /opt/cp2k/exe/local_cuda/cp2k.psmp \
|
||||
/usr/local/bin/cp2k.popt"
|
||||
|
||||
# Create entrypoint script file
|
||||
RUN printf "#!/bin/bash\n\
|
||||
ulimit -c 0 -s unlimited\n\
|
||||
export CUDA_CACHE_DISABLE=1\n\
|
||||
export CUDA_PATH=/usr/local/cuda\n\
|
||||
export LD_LIBRARY_PATH=\${LD_LIBRARY_PATH}:\${CUDA_PATH}/lib64\n\
|
||||
export OMPI_ALLOW_RUN_AS_ROOT=1\n\
|
||||
export OMPI_ALLOW_RUN_AS_ROOT_CONFIRM=1\n\
|
||||
export OMPI_MCA_btl_vader_single_copy_mechanism=none\n\
|
||||
export OMP_STACKSIZE=16M\n\
|
||||
export PATH=/opt/cp2k/exe/local_cuda:\${PATH}\n\
|
||||
source /opt/cp2k/tools/toolchain/install/setup\n\
|
||||
\"\$@\"" \
|
||||
>/usr/local/bin/entrypoint.sh && chmod 755 /usr/local/bin/entrypoint.sh
|
||||
|
||||
# Create shortcut for regression test
|
||||
RUN printf "/opt/cp2k/tools/regtesting/do_regtest.py --mpiexec \"mpiexec --bind-to none\" --maxtasks 8 --workbasedir /mnt \$* local_cuda psmp" \
|
||||
>/usr/local/bin/run_tests && chmod 755 /usr/local/bin/run_tests
|
||||
|
||||
# Define entrypoint
|
||||
WORKDIR /mnt
|
||||
ENTRYPOINT ["/usr/local/bin/entrypoint.sh"]
|
||||
CMD ["cp2k", "--help"]
|
||||
|
||||
# Label docker image
|
||||
LABEL author="CP2K Developers" \
|
||||
cp2k_version="2023.2" \
|
||||
dockerfile_generator_version="0.2"
|
||||
|
||||
# EOF
|
||||
|
|
@ -1,117 +0,0 @@
|
|||
#
|
||||
# This file was created by generate_docker_files.py
|
||||
#
|
||||
# Usage: docker build -f ./Dockerfile.2023.2_openmpi_native_cuda_A100_psmp -t cp2k/cp2k:2023.2_openmpi_native_cuda_A100_psmp .
|
||||
|
||||
# Stage 1: build step
|
||||
FROM nvidia/cuda:12.2.0-devel-ubuntu22.04 AS build
|
||||
|
||||
# Setup CUDA environment
|
||||
ENV CUDA_PATH /usr/local/cuda
|
||||
ENV LD_LIBRARY_PATH /usr/local/cuda/lib64
|
||||
|
||||
# Disable JIT cache as there seems to be an issue with file locking on overlayfs
|
||||
# See also https://github.com/cp2k/cp2k/pull/2337
|
||||
ENV CUDA_CACHE_DISABLE 1
|
||||
|
||||
# Install packages required for the CP2K toolchain build
|
||||
RUN apt-get update -qq && apt-get install -qq --no-install-recommends \
|
||||
g++ gcc gfortran openssh-client python3 libtool libtool-bin \
|
||||
bzip2 ca-certificates git make patch pkg-config unzip wget zlib1g-dev
|
||||
|
||||
# Download CP2K
|
||||
RUN git clone --recursive -b support/v2023.2 https://github.com/cp2k/cp2k.git /opt/cp2k
|
||||
|
||||
# Build CP2K toolchain for target CPU native
|
||||
WORKDIR /opt/cp2k/tools/toolchain
|
||||
RUN /bin/bash -c -o pipefail \
|
||||
"./install_cp2k_toolchain.sh -j 8 \
|
||||
--install-all \
|
||||
--enable-cuda=yes --gpu-ver=A100 --with-libtorch=no \
|
||||
--target-cpu=native \
|
||||
--with-cusolvermp=no \
|
||||
--with-gcc=system \
|
||||
--with-openmpi=install"
|
||||
|
||||
# Build CP2K for target CPU native
|
||||
WORKDIR /opt/cp2k
|
||||
RUN /bin/bash -c -o pipefail \
|
||||
"cp ./tools/toolchain/install/arch/local_cuda.psmp ./arch/; \
|
||||
source ./tools/toolchain/install/setup; \
|
||||
make -j 8 ARCH=local_cuda VERSION=psmp"
|
||||
|
||||
# Collect components for installation and remove symbolic links
|
||||
RUN /bin/bash -c -o pipefail \
|
||||
"mkdir -p /toolchain/install /toolchain/scripts; \
|
||||
for libdir in \$(ldd ./exe/local_cuda/cp2k.psmp | \
|
||||
grep /opt/cp2k/tools/toolchain/install | \
|
||||
awk '{print \$3}' | cut -d/ -f7 | \
|
||||
sort | uniq) setup; do \
|
||||
cp -ar /opt/cp2k/tools/toolchain/install/\${libdir} /toolchain/install; \
|
||||
done; \
|
||||
cp /opt/cp2k/tools/toolchain/scripts/tool_kit.sh /toolchain/scripts; \
|
||||
unlink ./exe/local_cuda/cp2k.popt; \
|
||||
unlink ./exe/local_cuda/cp2k_shell.psmp"
|
||||
|
||||
# Stage 2: install step
|
||||
FROM nvidia/cuda:12.2.0-devel-ubuntu22.04 AS install
|
||||
|
||||
# Install required packages
|
||||
RUN apt-get update -qq && apt-get install -qq --no-install-recommends \
|
||||
g++ gcc gfortran openssh-client python3 && rm -rf /var/lib/apt/lists/*
|
||||
|
||||
# Install CP2K binaries
|
||||
COPY --from=build /opt/cp2k/exe/local_cuda/ /opt/cp2k/exe/local_cuda/
|
||||
|
||||
# Install CP2K regression tests
|
||||
COPY --from=build /opt/cp2k/tests/ /opt/cp2k/tests/
|
||||
COPY --from=build /opt/cp2k/tools/regtesting/ /opt/cp2k/tools/regtesting/
|
||||
COPY --from=build /opt/cp2k/src/grid/sample_tasks/ /opt/cp2k/src/grid/sample_tasks/
|
||||
|
||||
# Install CP2K database files
|
||||
COPY --from=build /opt/cp2k/data/ /opt/cp2k/data/
|
||||
|
||||
# Install shared libraries required by the CP2K binaries
|
||||
COPY --from=build /toolchain/ /opt/cp2k/tools/toolchain/
|
||||
|
||||
# Create links to CP2K binaries
|
||||
RUN /bin/bash -c -o pipefail \
|
||||
"for binary in cp2k dumpdcd graph xyz2dcd; do \
|
||||
ln -sf /opt/cp2k/exe/local_cuda/\${binary}.psmp \
|
||||
/usr/local/bin/\${binary}; \
|
||||
done; \
|
||||
ln -sf /opt/cp2k/exe/local_cuda/cp2k.psmp \
|
||||
/usr/local/bin/cp2k_shell; \
|
||||
ln -sf /opt/cp2k/exe/local_cuda/cp2k.psmp \
|
||||
/usr/local/bin/cp2k.popt"
|
||||
|
||||
# Create entrypoint script file
|
||||
RUN printf "#!/bin/bash\n\
|
||||
ulimit -c 0 -s unlimited\n\
|
||||
export CUDA_CACHE_DISABLE=1\n\
|
||||
export CUDA_PATH=/usr/local/cuda\n\
|
||||
export LD_LIBRARY_PATH=\${LD_LIBRARY_PATH}:\${CUDA_PATH}/lib64\n\
|
||||
export OMPI_ALLOW_RUN_AS_ROOT=1\n\
|
||||
export OMPI_ALLOW_RUN_AS_ROOT_CONFIRM=1\n\
|
||||
export OMPI_MCA_btl_vader_single_copy_mechanism=none\n\
|
||||
export OMP_STACKSIZE=16M\n\
|
||||
export PATH=/opt/cp2k/exe/local_cuda:\${PATH}\n\
|
||||
source /opt/cp2k/tools/toolchain/install/setup\n\
|
||||
\"\$@\"" \
|
||||
>/usr/local/bin/entrypoint.sh && chmod 755 /usr/local/bin/entrypoint.sh
|
||||
|
||||
# Create shortcut for regression test
|
||||
RUN printf "/opt/cp2k/tools/regtesting/do_regtest.py --mpiexec \"mpiexec --bind-to none\" --maxtasks 8 --workbasedir /mnt \$* local_cuda psmp" \
|
||||
>/usr/local/bin/run_tests && chmod 755 /usr/local/bin/run_tests
|
||||
|
||||
# Define entrypoint
|
||||
WORKDIR /mnt
|
||||
ENTRYPOINT ["/usr/local/bin/entrypoint.sh"]
|
||||
CMD ["cp2k", "--help"]
|
||||
|
||||
# Label docker image
|
||||
LABEL author="CP2K Developers" \
|
||||
cp2k_version="2023.2" \
|
||||
dockerfile_generator_version="0.2"
|
||||
|
||||
# EOF
|
||||
|
|
@ -1,108 +0,0 @@
|
|||
#
|
||||
# This file was created by generate_docker_files.py
|
||||
#
|
||||
# Usage: docker build -f ./Dockerfile.2023.2_openmpi_znver2_psmp -t cp2k/cp2k:2023.2_openmpi_znver2_psmp .
|
||||
|
||||
# Stage 1: build step
|
||||
FROM ubuntu:22.04 AS build
|
||||
|
||||
|
||||
# Install packages required for the CP2K toolchain build
|
||||
RUN apt-get update -qq && apt-get install -qq --no-install-recommends \
|
||||
g++ gcc gfortran openssh-client python3 \
|
||||
bzip2 ca-certificates git make patch pkg-config unzip wget zlib1g-dev
|
||||
|
||||
# Download CP2K
|
||||
RUN git clone --recursive -b support/v2023.2 https://github.com/cp2k/cp2k.git /opt/cp2k
|
||||
|
||||
# Build CP2K toolchain for target CPU znver2
|
||||
WORKDIR /opt/cp2k/tools/toolchain
|
||||
RUN /bin/bash -c -o pipefail \
|
||||
"./install_cp2k_toolchain.sh -j 8 \
|
||||
--install-all \
|
||||
--enable-cuda=no \
|
||||
--target-cpu=znver2 \
|
||||
--with-cusolvermp=no \
|
||||
--with-gcc=system \
|
||||
--with-openmpi=install"
|
||||
|
||||
# Build CP2K for target CPU znver2
|
||||
WORKDIR /opt/cp2k
|
||||
RUN /bin/bash -c -o pipefail \
|
||||
"cp ./tools/toolchain/install/arch/local.psmp ./arch/; \
|
||||
source ./tools/toolchain/install/setup; \
|
||||
make -j 8 ARCH=local VERSION=psmp"
|
||||
|
||||
# Collect components for installation and remove symbolic links
|
||||
RUN /bin/bash -c -o pipefail \
|
||||
"mkdir -p /toolchain/install /toolchain/scripts; \
|
||||
for libdir in \$(ldd ./exe/local/cp2k.psmp | \
|
||||
grep /opt/cp2k/tools/toolchain/install | \
|
||||
awk '{print \$3}' | cut -d/ -f7 | \
|
||||
sort | uniq) setup; do \
|
||||
cp -ar /opt/cp2k/tools/toolchain/install/\${libdir} /toolchain/install; \
|
||||
done; \
|
||||
cp /opt/cp2k/tools/toolchain/scripts/tool_kit.sh /toolchain/scripts; \
|
||||
unlink ./exe/local/cp2k.popt; \
|
||||
unlink ./exe/local/cp2k_shell.psmp"
|
||||
|
||||
# Stage 2: install step
|
||||
FROM ubuntu:22.04 AS install
|
||||
|
||||
# Install required packages
|
||||
RUN apt-get update -qq && apt-get install -qq --no-install-recommends \
|
||||
g++ gcc gfortran openssh-client python3 && rm -rf /var/lib/apt/lists/*
|
||||
|
||||
# Install CP2K binaries
|
||||
COPY --from=build /opt/cp2k/exe/local/ /opt/cp2k/exe/local/
|
||||
|
||||
# Install CP2K regression tests
|
||||
COPY --from=build /opt/cp2k/tests/ /opt/cp2k/tests/
|
||||
COPY --from=build /opt/cp2k/tools/regtesting/ /opt/cp2k/tools/regtesting/
|
||||
COPY --from=build /opt/cp2k/src/grid/sample_tasks/ /opt/cp2k/src/grid/sample_tasks/
|
||||
|
||||
# Install CP2K database files
|
||||
COPY --from=build /opt/cp2k/data/ /opt/cp2k/data/
|
||||
|
||||
# Install shared libraries required by the CP2K binaries
|
||||
COPY --from=build /toolchain/ /opt/cp2k/tools/toolchain/
|
||||
|
||||
# Create links to CP2K binaries
|
||||
RUN /bin/bash -c -o pipefail \
|
||||
"for binary in cp2k dumpdcd graph xyz2dcd; do \
|
||||
ln -sf /opt/cp2k/exe/local/\${binary}.psmp \
|
||||
/usr/local/bin/\${binary}; \
|
||||
done; \
|
||||
ln -sf /opt/cp2k/exe/local/cp2k.psmp \
|
||||
/usr/local/bin/cp2k_shell; \
|
||||
ln -sf /opt/cp2k/exe/local/cp2k.psmp \
|
||||
/usr/local/bin/cp2k.popt"
|
||||
|
||||
# Create entrypoint script file
|
||||
RUN printf "#!/bin/bash\n\
|
||||
ulimit -c 0 -s unlimited\n\
|
||||
\
|
||||
export OMPI_ALLOW_RUN_AS_ROOT=1\n\
|
||||
export OMPI_ALLOW_RUN_AS_ROOT_CONFIRM=1\n\
|
||||
export OMPI_MCA_btl_vader_single_copy_mechanism=none\n\
|
||||
export OMP_STACKSIZE=16M\n\
|
||||
export PATH=/opt/cp2k/exe/local:\${PATH}\n\
|
||||
source /opt/cp2k/tools/toolchain/install/setup\n\
|
||||
\"\$@\"" \
|
||||
>/usr/local/bin/entrypoint.sh && chmod 755 /usr/local/bin/entrypoint.sh
|
||||
|
||||
# Create shortcut for regression test
|
||||
RUN printf "/opt/cp2k/tools/regtesting/do_regtest.py --mpiexec \"mpiexec --bind-to none\" --maxtasks 8 --workbasedir /mnt \$* local psmp" \
|
||||
>/usr/local/bin/run_tests && chmod 755 /usr/local/bin/run_tests
|
||||
|
||||
# Define entrypoint
|
||||
WORKDIR /mnt
|
||||
ENTRYPOINT ["/usr/local/bin/entrypoint.sh"]
|
||||
CMD ["cp2k", "--help"]
|
||||
|
||||
# Label docker image
|
||||
LABEL author="CP2K Developers" \
|
||||
cp2k_version="2023.2" \
|
||||
dockerfile_generator_version="0.2"
|
||||
|
||||
# EOF
|
||||
|
|
@ -1,108 +0,0 @@
|
|||
#
|
||||
# This file was created by generate_docker_files.py
|
||||
#
|
||||
# Usage: docker build -f ./Dockerfile.2023.2_openmpi_znver3_psmp -t cp2k/cp2k:2023.2_openmpi_znver3_psmp .
|
||||
|
||||
# Stage 1: build step
|
||||
FROM ubuntu:22.04 AS build
|
||||
|
||||
|
||||
# Install packages required for the CP2K toolchain build
|
||||
RUN apt-get update -qq && apt-get install -qq --no-install-recommends \
|
||||
g++ gcc gfortran openssh-client python3 \
|
||||
bzip2 ca-certificates git make patch pkg-config unzip wget zlib1g-dev
|
||||
|
||||
# Download CP2K
|
||||
RUN git clone --recursive -b support/v2023.2 https://github.com/cp2k/cp2k.git /opt/cp2k
|
||||
|
||||
# Build CP2K toolchain for target CPU znver3
|
||||
WORKDIR /opt/cp2k/tools/toolchain
|
||||
RUN /bin/bash -c -o pipefail \
|
||||
"./install_cp2k_toolchain.sh -j 8 \
|
||||
--install-all \
|
||||
--enable-cuda=no \
|
||||
--target-cpu=znver3 \
|
||||
--with-cusolvermp=no \
|
||||
--with-gcc=system \
|
||||
--with-openmpi=install"
|
||||
|
||||
# Build CP2K for target CPU znver3
|
||||
WORKDIR /opt/cp2k
|
||||
RUN /bin/bash -c -o pipefail \
|
||||
"cp ./tools/toolchain/install/arch/local.psmp ./arch/; \
|
||||
source ./tools/toolchain/install/setup; \
|
||||
make -j 8 ARCH=local VERSION=psmp"
|
||||
|
||||
# Collect components for installation and remove symbolic links
|
||||
RUN /bin/bash -c -o pipefail \
|
||||
"mkdir -p /toolchain/install /toolchain/scripts; \
|
||||
for libdir in \$(ldd ./exe/local/cp2k.psmp | \
|
||||
grep /opt/cp2k/tools/toolchain/install | \
|
||||
awk '{print \$3}' | cut -d/ -f7 | \
|
||||
sort | uniq) setup; do \
|
||||
cp -ar /opt/cp2k/tools/toolchain/install/\${libdir} /toolchain/install; \
|
||||
done; \
|
||||
cp /opt/cp2k/tools/toolchain/scripts/tool_kit.sh /toolchain/scripts; \
|
||||
unlink ./exe/local/cp2k.popt; \
|
||||
unlink ./exe/local/cp2k_shell.psmp"
|
||||
|
||||
# Stage 2: install step
|
||||
FROM ubuntu:22.04 AS install
|
||||
|
||||
# Install required packages
|
||||
RUN apt-get update -qq && apt-get install -qq --no-install-recommends \
|
||||
g++ gcc gfortran openssh-client python3 && rm -rf /var/lib/apt/lists/*
|
||||
|
||||
# Install CP2K binaries
|
||||
COPY --from=build /opt/cp2k/exe/local/ /opt/cp2k/exe/local/
|
||||
|
||||
# Install CP2K regression tests
|
||||
COPY --from=build /opt/cp2k/tests/ /opt/cp2k/tests/
|
||||
COPY --from=build /opt/cp2k/tools/regtesting/ /opt/cp2k/tools/regtesting/
|
||||
COPY --from=build /opt/cp2k/src/grid/sample_tasks/ /opt/cp2k/src/grid/sample_tasks/
|
||||
|
||||
# Install CP2K database files
|
||||
COPY --from=build /opt/cp2k/data/ /opt/cp2k/data/
|
||||
|
||||
# Install shared libraries required by the CP2K binaries
|
||||
COPY --from=build /toolchain/ /opt/cp2k/tools/toolchain/
|
||||
|
||||
# Create links to CP2K binaries
|
||||
RUN /bin/bash -c -o pipefail \
|
||||
"for binary in cp2k dumpdcd graph xyz2dcd; do \
|
||||
ln -sf /opt/cp2k/exe/local/\${binary}.psmp \
|
||||
/usr/local/bin/\${binary}; \
|
||||
done; \
|
||||
ln -sf /opt/cp2k/exe/local/cp2k.psmp \
|
||||
/usr/local/bin/cp2k_shell; \
|
||||
ln -sf /opt/cp2k/exe/local/cp2k.psmp \
|
||||
/usr/local/bin/cp2k.popt"
|
||||
|
||||
# Create entrypoint script file
|
||||
RUN printf "#!/bin/bash\n\
|
||||
ulimit -c 0 -s unlimited\n\
|
||||
\
|
||||
export OMPI_ALLOW_RUN_AS_ROOT=1\n\
|
||||
export OMPI_ALLOW_RUN_AS_ROOT_CONFIRM=1\n\
|
||||
export OMPI_MCA_btl_vader_single_copy_mechanism=none\n\
|
||||
export OMP_STACKSIZE=16M\n\
|
||||
export PATH=/opt/cp2k/exe/local:\${PATH}\n\
|
||||
source /opt/cp2k/tools/toolchain/install/setup\n\
|
||||
\"\$@\"" \
|
||||
>/usr/local/bin/entrypoint.sh && chmod 755 /usr/local/bin/entrypoint.sh
|
||||
|
||||
# Create shortcut for regression test
|
||||
RUN printf "/opt/cp2k/tools/regtesting/do_regtest.py --mpiexec \"mpiexec --bind-to none\" --maxtasks 8 --workbasedir /mnt \$* local psmp" \
|
||||
>/usr/local/bin/run_tests && chmod 755 /usr/local/bin/run_tests
|
||||
|
||||
# Define entrypoint
|
||||
WORKDIR /mnt
|
||||
ENTRYPOINT ["/usr/local/bin/entrypoint.sh"]
|
||||
CMD ["cp2k", "--help"]
|
||||
|
||||
# Label docker image
|
||||
LABEL author="CP2K Developers" \
|
||||
cp2k_version="2023.2" \
|
||||
dockerfile_generator_version="0.2"
|
||||
|
||||
# EOF
|
||||
|
|
@ -1,105 +0,0 @@
|
|||
#
|
||||
# This file was created by generate_docker_files.py
|
||||
#
|
||||
# Usage: docker build -f ./Dockerfile.master_intelmpi_znver2_psmp -t cp2k/cp2k:master$(date +%Y%m%d)_intelmpi_znver2_psmp .
|
||||
|
||||
# Stage 1: build step
|
||||
FROM intel/oneapi-hpckit:2023.2.1-devel-ubuntu22.04 AS build
|
||||
|
||||
|
||||
# Install packages required for the CP2K toolchain build
|
||||
RUN apt-get update -qq; true && apt-get install -qq --no-install-recommends \
|
||||
g++ gcc gfortran python3 \
|
||||
bzip2 ca-certificates git make patch pkg-config unzip wget zlib1g-dev
|
||||
|
||||
# Download CP2K
|
||||
RUN git clone --recursive https://github.com/cp2k/cp2k.git /opt/cp2k
|
||||
|
||||
# Build CP2K toolchain for target CPU znver2
|
||||
WORKDIR /opt/cp2k/tools/toolchain
|
||||
RUN /bin/bash -c -o pipefail \
|
||||
"./install_cp2k_toolchain.sh -j 8 \
|
||||
--install-all \
|
||||
--enable-cuda=no \
|
||||
--target-cpu=znver2 \
|
||||
--with-cusolvermp=no \
|
||||
--with-intel=system --with-intelmpi=system --with-libtorch=no --with-mkl=system \
|
||||
--with-intelmpi=system"
|
||||
|
||||
# Build CP2K for target CPU znver2
|
||||
WORKDIR /opt/cp2k
|
||||
RUN /bin/bash -c -o pipefail \
|
||||
"cp ./tools/toolchain/install/arch/local.psmp ./arch/; \
|
||||
source ./tools/toolchain/install/setup; \
|
||||
make -j 8 ARCH=local VERSION=psmp"
|
||||
|
||||
# Collect components for installation and remove symbolic links
|
||||
RUN /bin/bash -c -o pipefail \
|
||||
"mkdir -p /toolchain/install /toolchain/scripts; \
|
||||
for libdir in \$(ldd ./exe/local/cp2k.psmp | \
|
||||
grep /opt/cp2k/tools/toolchain/install | \
|
||||
awk '{print \$3}' | cut -d/ -f7 | \
|
||||
sort | uniq) setup; do \
|
||||
cp -ar /opt/cp2k/tools/toolchain/install/\${libdir} /toolchain/install; \
|
||||
done; \
|
||||
cp /opt/cp2k/tools/toolchain/scripts/tool_kit.sh /toolchain/scripts; \
|
||||
unlink ./exe/local/cp2k.popt; \
|
||||
unlink ./exe/local/cp2k_shell.psmp"
|
||||
|
||||
# Stage 2: install step
|
||||
FROM intel/oneapi-hpckit:2023.2.1-devel-ubuntu22.04 AS install
|
||||
|
||||
# Install required packages
|
||||
RUN apt-get update -qq; true && apt-get install -qq --no-install-recommends \
|
||||
g++ gcc gfortran python3 && rm -rf /var/lib/apt/lists/*
|
||||
|
||||
# Install CP2K binaries
|
||||
COPY --from=build /opt/cp2k/exe/local/ /opt/cp2k/exe/local/
|
||||
|
||||
# Install CP2K regression tests
|
||||
COPY --from=build /opt/cp2k/tests/ /opt/cp2k/tests/
|
||||
COPY --from=build /opt/cp2k/tools/regtesting/ /opt/cp2k/tools/regtesting/
|
||||
COPY --from=build /opt/cp2k/src/grid/sample_tasks/ /opt/cp2k/src/grid/sample_tasks/
|
||||
|
||||
# Install CP2K database files
|
||||
COPY --from=build /opt/cp2k/data/ /opt/cp2k/data/
|
||||
|
||||
# Install shared libraries required by the CP2K binaries
|
||||
COPY --from=build /toolchain/ /opt/cp2k/tools/toolchain/
|
||||
|
||||
# Create links to CP2K binaries
|
||||
RUN /bin/bash -c -o pipefail \
|
||||
"for binary in cp2k dumpdcd graph xyz2dcd; do \
|
||||
ln -sf /opt/cp2k/exe/local/\${binary}.psmp \
|
||||
/usr/local/bin/\${binary}; \
|
||||
done; \
|
||||
ln -sf /opt/cp2k/exe/local/cp2k.psmp \
|
||||
/usr/local/bin/cp2k_shell; \
|
||||
ln -sf /opt/cp2k/exe/local/cp2k.psmp \
|
||||
/usr/local/bin/cp2k.popt"
|
||||
|
||||
# Create entrypoint script file
|
||||
RUN printf "#!/bin/bash\n\
|
||||
ulimit -c 0 -s unlimited\n\
|
||||
\
|
||||
export OMP_STACKSIZE=16M\n\
|
||||
export PATH=/opt/cp2k/exe/local:\${PATH}\n\
|
||||
source /opt/cp2k/tools/toolchain/install/setup\n\
|
||||
\"\$@\"" \
|
||||
>/usr/local/bin/entrypoint.sh && chmod 755 /usr/local/bin/entrypoint.sh
|
||||
|
||||
# Create shortcut for regression test
|
||||
RUN printf "/opt/cp2k/tests/do_regtest.py --maxtasks 8 --workbasedir /mnt \$* local psmp" \
|
||||
>/usr/local/bin/run_tests && chmod 755 /usr/local/bin/run_tests
|
||||
|
||||
# Define entrypoint
|
||||
WORKDIR /mnt
|
||||
ENTRYPOINT ["/usr/local/bin/entrypoint.sh"]
|
||||
CMD ["cp2k", "--help"]
|
||||
|
||||
# Label docker image
|
||||
LABEL author="CP2K Developers" \
|
||||
cp2k_version="master" \
|
||||
dockerfile_generator_version="0.2"
|
||||
|
||||
# EOF
|
||||
|
|
@ -1,105 +0,0 @@
|
|||
#
|
||||
# This file was created by generate_docker_files.py
|
||||
#
|
||||
# Usage: docker build -f ./Dockerfile.master_intelmpi_znver3_psmp -t cp2k/cp2k:master$(date +%Y%m%d)_intelmpi_znver3_psmp .
|
||||
|
||||
# Stage 1: build step
|
||||
FROM intel/oneapi-hpckit:2023.2.1-devel-ubuntu22.04 AS build
|
||||
|
||||
|
||||
# Install packages required for the CP2K toolchain build
|
||||
RUN apt-get update -qq; true && apt-get install -qq --no-install-recommends \
|
||||
g++ gcc gfortran python3 \
|
||||
bzip2 ca-certificates git make patch pkg-config unzip wget zlib1g-dev
|
||||
|
||||
# Download CP2K
|
||||
RUN git clone --recursive https://github.com/cp2k/cp2k.git /opt/cp2k
|
||||
|
||||
# Build CP2K toolchain for target CPU znver3
|
||||
WORKDIR /opt/cp2k/tools/toolchain
|
||||
RUN /bin/bash -c -o pipefail \
|
||||
"./install_cp2k_toolchain.sh -j 8 \
|
||||
--install-all \
|
||||
--enable-cuda=no \
|
||||
--target-cpu=znver3 \
|
||||
--with-cusolvermp=no \
|
||||
--with-intel=system --with-intelmpi=system --with-libtorch=no --with-mkl=system \
|
||||
--with-intelmpi=system"
|
||||
|
||||
# Build CP2K for target CPU znver3
|
||||
WORKDIR /opt/cp2k
|
||||
RUN /bin/bash -c -o pipefail \
|
||||
"cp ./tools/toolchain/install/arch/local.psmp ./arch/; \
|
||||
source ./tools/toolchain/install/setup; \
|
||||
make -j 8 ARCH=local VERSION=psmp"
|
||||
|
||||
# Collect components for installation and remove symbolic links
|
||||
RUN /bin/bash -c -o pipefail \
|
||||
"mkdir -p /toolchain/install /toolchain/scripts; \
|
||||
for libdir in \$(ldd ./exe/local/cp2k.psmp | \
|
||||
grep /opt/cp2k/tools/toolchain/install | \
|
||||
awk '{print \$3}' | cut -d/ -f7 | \
|
||||
sort | uniq) setup; do \
|
||||
cp -ar /opt/cp2k/tools/toolchain/install/\${libdir} /toolchain/install; \
|
||||
done; \
|
||||
cp /opt/cp2k/tools/toolchain/scripts/tool_kit.sh /toolchain/scripts; \
|
||||
unlink ./exe/local/cp2k.popt; \
|
||||
unlink ./exe/local/cp2k_shell.psmp"
|
||||
|
||||
# Stage 2: install step
|
||||
FROM intel/oneapi-hpckit:2023.2.1-devel-ubuntu22.04 AS install
|
||||
|
||||
# Install required packages
|
||||
RUN apt-get update -qq; true && apt-get install -qq --no-install-recommends \
|
||||
g++ gcc gfortran python3 && rm -rf /var/lib/apt/lists/*
|
||||
|
||||
# Install CP2K binaries
|
||||
COPY --from=build /opt/cp2k/exe/local/ /opt/cp2k/exe/local/
|
||||
|
||||
# Install CP2K regression tests
|
||||
COPY --from=build /opt/cp2k/tests/ /opt/cp2k/tests/
|
||||
COPY --from=build /opt/cp2k/tools/regtesting/ /opt/cp2k/tools/regtesting/
|
||||
COPY --from=build /opt/cp2k/src/grid/sample_tasks/ /opt/cp2k/src/grid/sample_tasks/
|
||||
|
||||
# Install CP2K database files
|
||||
COPY --from=build /opt/cp2k/data/ /opt/cp2k/data/
|
||||
|
||||
# Install shared libraries required by the CP2K binaries
|
||||
COPY --from=build /toolchain/ /opt/cp2k/tools/toolchain/
|
||||
|
||||
# Create links to CP2K binaries
|
||||
RUN /bin/bash -c -o pipefail \
|
||||
"for binary in cp2k dumpdcd graph xyz2dcd; do \
|
||||
ln -sf /opt/cp2k/exe/local/\${binary}.psmp \
|
||||
/usr/local/bin/\${binary}; \
|
||||
done; \
|
||||
ln -sf /opt/cp2k/exe/local/cp2k.psmp \
|
||||
/usr/local/bin/cp2k_shell; \
|
||||
ln -sf /opt/cp2k/exe/local/cp2k.psmp \
|
||||
/usr/local/bin/cp2k.popt"
|
||||
|
||||
# Create entrypoint script file
|
||||
RUN printf "#!/bin/bash\n\
|
||||
ulimit -c 0 -s unlimited\n\
|
||||
\
|
||||
export OMP_STACKSIZE=16M\n\
|
||||
export PATH=/opt/cp2k/exe/local:\${PATH}\n\
|
||||
source /opt/cp2k/tools/toolchain/install/setup\n\
|
||||
\"\$@\"" \
|
||||
>/usr/local/bin/entrypoint.sh && chmod 755 /usr/local/bin/entrypoint.sh
|
||||
|
||||
# Create shortcut for regression test
|
||||
RUN printf "/opt/cp2k/tests/do_regtest.py --maxtasks 8 --workbasedir /mnt \$* local psmp" \
|
||||
>/usr/local/bin/run_tests && chmod 755 /usr/local/bin/run_tests
|
||||
|
||||
# Define entrypoint
|
||||
WORKDIR /mnt
|
||||
ENTRYPOINT ["/usr/local/bin/entrypoint.sh"]
|
||||
CMD ["cp2k", "--help"]
|
||||
|
||||
# Label docker image
|
||||
LABEL author="CP2K Developers" \
|
||||
cp2k_version="master" \
|
||||
dockerfile_generator_version="0.2"
|
||||
|
||||
# EOF
|
||||
|
|
@ -13,7 +13,7 @@ import os
|
|||
cp2k_release_list = ["master", "2023.2"] # append new releases to list
|
||||
mpi_implementation_list = ["intelmpi", "mpich", "openmpi"]
|
||||
target_cpu_list = ["generic", "haswell", "native", "skylake-avx512", "znver2", "znver3"]
|
||||
target_gpu_list = ["A100", "P100", "V100"] # append new GPUs to list
|
||||
target_gpu_list = ["P100", "V100", "A100"] # append new GPUs to list
|
||||
|
||||
# ------------------------------------------------------------------------------
|
||||
|
||||
|
|
@ -23,6 +23,7 @@ def main() -> None:
|
|||
release_choices = ["all"] + cp2k_release_list
|
||||
target_cpu_choices = ["all"] + target_cpu_list
|
||||
target_gpu_choices = ["all"] + target_gpu_list
|
||||
version_choices = ["psmp", "ssmp", "pdbg", "sdbg"]
|
||||
|
||||
parser = argparse.ArgumentParser()
|
||||
parser.add_argument(
|
||||
|
|
@ -99,9 +100,20 @@ def main() -> None:
|
|||
dest="test_build",
|
||||
help="Run a full regression test during the build step",
|
||||
)
|
||||
parser.add_argument(
|
||||
"--version",
|
||||
choices=version_choices,
|
||||
default=version_choices[0],
|
||||
dest="version",
|
||||
help=(
|
||||
"Specify the version type of the CP2K binary "
|
||||
f"(default is {version_choices[0]})"
|
||||
),
|
||||
type=str,
|
||||
)
|
||||
args = parser.parse_args()
|
||||
|
||||
version = "psmp"
|
||||
version = args.version
|
||||
ncores = args.ncores
|
||||
no_tests = args.no_tests
|
||||
omp_stacksize = "16M"
|
||||
|
|
@ -135,6 +147,11 @@ def main() -> None:
|
|||
for target_cpu in target_cpu_list:
|
||||
if args.target_cpu != "all" and args.target_cpu != target_cpu:
|
||||
continue
|
||||
if "znver" in target_cpu and mpi_implementation == "intelmpi":
|
||||
continue
|
||||
if release != "master":
|
||||
if float(release) <= 2023.2 and "znver" in target_cpu:
|
||||
continue
|
||||
name = f"{release}_{mpi_implementation}_{target_cpu}_{version}"
|
||||
with OutputFile(f"Dockerfile.{name}", args.check) as f:
|
||||
f.write(
|
||||
|
|
@ -170,9 +187,12 @@ def main() -> None:
|
|||
# Restrict docker file generation for CUDA
|
||||
if target_cpu not in ["generic", "native", args.target_cpu]:
|
||||
continue
|
||||
for target_gpu in target_gpu_list:
|
||||
for igpu, target_gpu in enumerate(target_gpu_list):
|
||||
if args.target_gpu != "all" and args.target_gpu != target_gpu:
|
||||
continue
|
||||
if release != "master":
|
||||
if float(release) <= 2023.2 and igpu > 1:
|
||||
continue
|
||||
name = (
|
||||
f"{release}_{mpi_implementation}_{target_cpu}"
|
||||
f"_cuda_{target_gpu}_{version}"
|
||||
|
|
|
|||
Loading…
Add table
Add a link
Reference in a new issue