comp-chem/cp2k
1
0
Fork 0
mirror of https://github.com/cp2k/cp2k.git synced 2026-07-28 14:15:19 -04:00
Code Issues Projects Releases Packages Wiki Activity Actions

Docker: Remove HIP CUDA tests

Browse source
This commit is contained in:
Ole Schütt 2025-10-20 11:10:42 +02:00 • committed by Ole Schütt
parent 28de6a4bd4
commit 5f8386580f
6 changed files with 0 additions and 698 deletions
Download patch file Download diff file Expand all files Collapse all files

7
tools/dashboard/dashboard.conf
View file

@ -207,13 +207,6 @@ timeout: 170
host: GCP
report_url: https://storage.googleapis.com/cp2k-ci/dashboard_cuda-pascal_report.txt
[hip-pascal]
sortkey: 1012
name: HIP Pascal (psmp)
timeout: 170
host: GCP
report_url: https://storage.googleapis.com/cp2k-ci/dashboard_hip-pascal_report.txt
[hip-rocm-build]
sortkey: 1013
name: HIP ROCm build (psmp)

189
tools/docker/Dockerfile.test_hip_cuda_A100
View file

@ -1,189 +0,0 @@
#
# This file was created by generate_dockerfiles.py.
# Usage: podman build --shm-size=1g -f ./Dockerfile.test_hip_cuda_A100 ../../
#
FROM nvidia/cuda:12.9.1-devel-ubuntu24.04
# Setup CUDA environment.
ENV CUDA_PATH /usr/local/cuda
ENV LD_LIBRARY_PATH /usr/local/cuda/lib64
ENV HIP_PLATFORM nvidia
ENV ROCM_VER 4.5.2
ENV HIP_DIR /opt/HIP-rocm-4.5.2
ENV HIPAMD_DIR /opt/hipamd-rocm-4.5.2
# 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
RUN export DEBIAN_FRONTEND=noninteractive DEBCONF_NONINTERACTIVE_SEEN=true \
&& apt-get update -qq && apt-get install -qq --no-install-recommends \
ca-certificates \
build-essential \
cmake \
git \
gfortran \
mpich \
libmpich-dev \
wget \
libssl-dev \
&& rm -rf /var/lib/apt/lists/*
# Install HIP from source because the hip-nvcc package drags in 10GB of unnecessary dependencies.
WORKDIR /opt
RUN wget -q https://github.com/Kitware/CMake/releases/download/v3.20.6/cmake-3.20.6-Linux-x86_64.sh \
&& echo "4772100c2578927eed5aa9e1a80694c0d64410448c0fda73d31b0eae18645784 cmake-3.20.6-Linux-x86_64.sh" | sha256sum --check \
&& sh cmake-3.20.6-Linux-x86_64.sh --prefix=/usr/local --skip-license \
&& rm -f cmake-3.20.6-Linux-x86_64.sh \
&& cmake --version
RUN wget -q https://github.com/ROCm-Developer-Tools/HIP/archive/refs/tags/rocm-${ROCM_VER}.tar.gz -O HIP-rocm-${ROCM_VER}.tar.gz\
&& echo "c2113dc3c421b8084cd507d91b6fbc0170765a464b71fb0d96bb875df368f160 HIP-rocm-${ROCM_VER}.tar.gz" | sha256sum --check \
&& tar -xzf HIP-rocm-*.tar.gz \
&& wget -q https://github.com/ROCm-Developer-Tools/hipamd/archive/refs/tags/rocm-${ROCM_VER}.tar.gz -O hipamd-rocm-${ROCM_VER}.tar.gz \
&& echo "b6f35b1a1d0c466b5af28e26baf646ae63267eccc4852204db1e0c7222a39ce2 hipamd-rocm-${ROCM_VER}.tar.gz" | sha256sum --check \
&& tar -xzf hipamd-rocm-*.tar.gz \
&& wget -q https://github.com/ROCmSoftwarePlatform/hipBLAS/archive/refs/tags/rocm-${ROCM_VER}.tar.gz -O hipBLAS-rocm-${ROCM_VER}.tar.gz \
&& echo "82dd82a41bbadbb2a91a2a44a5d8e0d2e4f36d3078286ed4db3549b1fb6d6978 hipBLAS-rocm-${ROCM_VER}.tar.gz" | sha256sum --check \
&& tar -xzf hipBLAS-rocm-*.tar.gz \
&& wget -q https://github.com/ROCmSoftwarePlatform/hipFFT/archive/refs/tags/rocm-${ROCM_VER}.tar.gz -O hipFFT-rocm-${ROCM_VER}.tar.gz \
&& echo "32ba6a5f50cfede3777a43794371ffb1363302131d8a0382d96df90ed7bc911a hipFFT-rocm-${ROCM_VER}.tar.gz" | sha256sum --check \
&& tar -xzf hipFFT-rocm-*.tar.gz
RUN cd ${HIPAMD_DIR} \
&& mkdir -p build \
&& cd build \
&& mkdir /opt/rocm-${ROCM_VER} \
&& cmake -DHIP_COMMON_DIR=${HIP_DIR} -DHIP_PLATFORM=nvidia -DCMAKE_INSTALL_PREFIX=/opt/rocm-${ROCM_VER}/hip .. > /dev/null 2>&1 \
&& make -j > /dev/null 2>&1 \
&& make install > /dev/null 2>&1 \
&& cd ../..
# Install hipBLAS from source.
RUN cd hipBLAS-rocm-* \
&& mkdir build \
&& cd build \
&& cmake -DCMAKE_INSTALL_PREFIX=/opt/rocm-${ROCM_VER} -DUSE_CUDA=YES -DCMAKE_MODULE_PATH=/opt/rocm-${ROCM_VER} -DCMAKE_MODULE_PATH=/opt/rocm-${ROCM_VER}/hip/cmake .. > /dev/null 2>&1 \
&& make -j > /dev/null 2>&1 \
&& make install > /dev/null 2>&1 \
&& cd .. \
&& rm -rf hipBLAS-rocm-*
ENV CPATH ${CPATH}:/opt/rocm-${ROCM_VER}/hip/include
# Install hipFFT from source.
RUN cd hipFFT-rocm-* \
&& mkdir build \
&& cd build \
&& cmake -DCMAKE_INSTALL_PREFIX=/opt/rocm-${ROCM_VER} -DBUILD_WITH_LIB=CUDA .. > /dev/null 2>&1 \
&& make -j > /dev/null 2>&1 \
&& make install > /dev/null 2>&1 \
&& rm -rf hipFFT*
# Workaround for HIP installer.
RUN cp -f /opt/hipBLAS-rocm-${ROCM_VER}/build/library/src/libhipblas.so /opt/rocm-${ROCM_VER}/hipblas/lib/ && \
cp -f /opt/hipFFT-rocm-${ROCM_VER}/build/library/libhipfft.so /opt/rocm-${ROCM_VER}/hipfft/lib/
# This is the alternative installation path via Ubuntu packages.
## https://rocmdocs.amd.com/en/latest/Installation_Guide/Installation-Guide.html#ubuntu
## https://rocmdocs.amd.com/en/latest/Installation_Guide/HIP-Installation.html#nvidia-platform
#RUN apt-key adv --fetch-keys https://repo.radeon.com/rocm/rocm.gpg.key
#RUN echo 'deb [arch=amd64] https://repo.radeon.com/rocm/apt/debian/ ubuntu main' > /etc/apt/sources.list.d/rocm.list
#RUN export DEBIAN_FRONTEND=noninteractive DEBCONF_NONINTERACTIVE_SEEN=true \
# && apt-get update -qq \
# && apt-get install --yes --no-install-recommends hip-nvcc hipblas \
# && rm -rf /var/lib/apt/lists/*
# Setup HIP environment.
ENV ROCM_PATH /opt/rocm-${ROCM_VER}
ENV PATH ${PATH}:${ROCM_PATH}/hip/bin
ENV LD_LIBRARY_PATH ${LD_LIBRARY_PATH}:${ROCM_PATH}/lib
ENV HIP_PLATFORM nvidia
RUN hipconfig
# 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-hip=yes \
--gpu-ver=A100 \
--with-dbcsr=no \
--dry-run
# Dry-run leaves behind config files for the followup install scripts.
# This breaks up the lengthy installation into smaller 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/stage9/ ./scripts/stage9/
RUN ./scripts/stage9/install_stage9.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_hip.psmp.
WORKDIR /opt/cp2k
COPY ./Makefile .
COPY ./src ./src
COPY ./exts ./exts
COPY ./tools/build_utils ./tools/build_utils
RUN /bin/bash -c " \
mkdir -p arch && \
ln -vs /opt/cp2k-toolchain/install/arch/local_hip.psmp ./arch/"
COPY ./data ./data
COPY ./tests ./tests
COPY ./tools/regtesting ./tools/regtesting
# Run regression tests.
ARG TESTOPTS=""
COPY ./tools/docker/scripts/test_regtest.sh ./
RUN /bin/bash -o pipefail -c " \
TESTOPTS='${TESTOPTS}' \
./test_regtest.sh 'local_hip' 'psmp' |& tee report.log && \
rm -rf regtesting"
# Output the report if the image is old and was therefore pulled from the build cache.
CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/'
ENTRYPOINT []
#EOF

189
tools/docker/Dockerfile.test_hip_cuda_P100
View file

@ -1,189 +0,0 @@
#
# This file was created by generate_dockerfiles.py.
# Usage: podman build --shm-size=1g -f ./Dockerfile.test_hip_cuda_P100 ../../
#
FROM nvidia/cuda:12.9.1-devel-ubuntu24.04
# Setup CUDA environment.
ENV CUDA_PATH /usr/local/cuda
ENV LD_LIBRARY_PATH /usr/local/cuda/lib64
ENV HIP_PLATFORM nvidia
ENV ROCM_VER 4.5.2
ENV HIP_DIR /opt/HIP-rocm-4.5.2
ENV HIPAMD_DIR /opt/hipamd-rocm-4.5.2
# 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
RUN export DEBIAN_FRONTEND=noninteractive DEBCONF_NONINTERACTIVE_SEEN=true \
&& apt-get update -qq && apt-get install -qq --no-install-recommends \
ca-certificates \
build-essential \
cmake \
git \
gfortran \
mpich \
libmpich-dev \
wget \
libssl-dev \
&& rm -rf /var/lib/apt/lists/*
# Install HIP from source because the hip-nvcc package drags in 10GB of unnecessary dependencies.
WORKDIR /opt
RUN wget -q https://github.com/Kitware/CMake/releases/download/v3.20.6/cmake-3.20.6-Linux-x86_64.sh \
&& echo "4772100c2578927eed5aa9e1a80694c0d64410448c0fda73d31b0eae18645784 cmake-3.20.6-Linux-x86_64.sh" | sha256sum --check \
&& sh cmake-3.20.6-Linux-x86_64.sh --prefix=/usr/local --skip-license \
&& rm -f cmake-3.20.6-Linux-x86_64.sh \
&& cmake --version
RUN wget -q https://github.com/ROCm-Developer-Tools/HIP/archive/refs/tags/rocm-${ROCM_VER}.tar.gz -O HIP-rocm-${ROCM_VER}.tar.gz\
&& echo "c2113dc3c421b8084cd507d91b6fbc0170765a464b71fb0d96bb875df368f160 HIP-rocm-${ROCM_VER}.tar.gz" | sha256sum --check \
&& tar -xzf HIP-rocm-*.tar.gz \
&& wget -q https://github.com/ROCm-Developer-Tools/hipamd/archive/refs/tags/rocm-${ROCM_VER}.tar.gz -O hipamd-rocm-${ROCM_VER}.tar.gz \
&& echo "b6f35b1a1d0c466b5af28e26baf646ae63267eccc4852204db1e0c7222a39ce2 hipamd-rocm-${ROCM_VER}.tar.gz" | sha256sum --check \
&& tar -xzf hipamd-rocm-*.tar.gz \
&& wget -q https://github.com/ROCmSoftwarePlatform/hipBLAS/archive/refs/tags/rocm-${ROCM_VER}.tar.gz -O hipBLAS-rocm-${ROCM_VER}.tar.gz \
&& echo "82dd82a41bbadbb2a91a2a44a5d8e0d2e4f36d3078286ed4db3549b1fb6d6978 hipBLAS-rocm-${ROCM_VER}.tar.gz" | sha256sum --check \
&& tar -xzf hipBLAS-rocm-*.tar.gz \
&& wget -q https://github.com/ROCmSoftwarePlatform/hipFFT/archive/refs/tags/rocm-${ROCM_VER}.tar.gz -O hipFFT-rocm-${ROCM_VER}.tar.gz \
&& echo "32ba6a5f50cfede3777a43794371ffb1363302131d8a0382d96df90ed7bc911a hipFFT-rocm-${ROCM_VER}.tar.gz" | sha256sum --check \
&& tar -xzf hipFFT-rocm-*.tar.gz
RUN cd ${HIPAMD_DIR} \
&& mkdir -p build \
&& cd build \
&& mkdir /opt/rocm-${ROCM_VER} \
&& cmake -DHIP_COMMON_DIR=${HIP_DIR} -DHIP_PLATFORM=nvidia -DCMAKE_INSTALL_PREFIX=/opt/rocm-${ROCM_VER}/hip .. > /dev/null 2>&1 \
&& make -j > /dev/null 2>&1 \
&& make install > /dev/null 2>&1 \
&& cd ../..
# Install hipBLAS from source.
RUN cd hipBLAS-rocm-* \
&& mkdir build \
&& cd build \
&& cmake -DCMAKE_INSTALL_PREFIX=/opt/rocm-${ROCM_VER} -DUSE_CUDA=YES -DCMAKE_MODULE_PATH=/opt/rocm-${ROCM_VER} -DCMAKE_MODULE_PATH=/opt/rocm-${ROCM_VER}/hip/cmake .. > /dev/null 2>&1 \
&& make -j > /dev/null 2>&1 \
&& make install > /dev/null 2>&1 \
&& cd .. \
&& rm -rf hipBLAS-rocm-*
ENV CPATH ${CPATH}:/opt/rocm-${ROCM_VER}/hip/include
# Install hipFFT from source.
RUN cd hipFFT-rocm-* \
&& mkdir build \
&& cd build \
&& cmake -DCMAKE_INSTALL_PREFIX=/opt/rocm-${ROCM_VER} -DBUILD_WITH_LIB=CUDA .. > /dev/null 2>&1 \
&& make -j > /dev/null 2>&1 \
&& make install > /dev/null 2>&1 \
&& rm -rf hipFFT*
# Workaround for HIP installer.
RUN cp -f /opt/hipBLAS-rocm-${ROCM_VER}/build/library/src/libhipblas.so /opt/rocm-${ROCM_VER}/hipblas/lib/ && \
cp -f /opt/hipFFT-rocm-${ROCM_VER}/build/library/libhipfft.so /opt/rocm-${ROCM_VER}/hipfft/lib/
# This is the alternative installation path via Ubuntu packages.
## https://rocmdocs.amd.com/en/latest/Installation_Guide/Installation-Guide.html#ubuntu
## https://rocmdocs.amd.com/en/latest/Installation_Guide/HIP-Installation.html#nvidia-platform
#RUN apt-key adv --fetch-keys https://repo.radeon.com/rocm/rocm.gpg.key
#RUN echo 'deb [arch=amd64] https://repo.radeon.com/rocm/apt/debian/ ubuntu main' > /etc/apt/sources.list.d/rocm.list
#RUN export DEBIAN_FRONTEND=noninteractive DEBCONF_NONINTERACTIVE_SEEN=true \
# && apt-get update -qq \
# && apt-get install --yes --no-install-recommends hip-nvcc hipblas \
# && rm -rf /var/lib/apt/lists/*
# Setup HIP environment.
ENV ROCM_PATH /opt/rocm-${ROCM_VER}
ENV PATH ${PATH}:${ROCM_PATH}/hip/bin
ENV LD_LIBRARY_PATH ${LD_LIBRARY_PATH}:${ROCM_PATH}/lib
ENV HIP_PLATFORM nvidia
RUN hipconfig
# 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-hip=yes \
--gpu-ver=P100 \
--with-dbcsr=no \
--dry-run
# Dry-run leaves behind config files for the followup install scripts.
# This breaks up the lengthy installation into smaller 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/stage9/ ./scripts/stage9/
RUN ./scripts/stage9/install_stage9.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_hip.psmp.
WORKDIR /opt/cp2k
COPY ./Makefile .
COPY ./src ./src
COPY ./exts ./exts
COPY ./tools/build_utils ./tools/build_utils
RUN /bin/bash -c " \
mkdir -p arch && \
ln -vs /opt/cp2k-toolchain/install/arch/local_hip.psmp ./arch/"
COPY ./data ./data
COPY ./tests ./tests
COPY ./tools/regtesting ./tools/regtesting
# Run regression tests.
ARG TESTOPTS=""
COPY ./tools/docker/scripts/test_regtest.sh ./
RUN /bin/bash -o pipefail -c " \
TESTOPTS='${TESTOPTS}' \
./test_regtest.sh 'local_hip' 'psmp' |& tee report.log && \
rm -rf regtesting"
# Output the report if the image is old and was therefore pulled from the build cache.
CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/'
ENTRYPOINT []
#EOF

189
tools/docker/Dockerfile.test_hip_cuda_V100
View file

@ -1,189 +0,0 @@
#
# This file was created by generate_dockerfiles.py.
# Usage: podman build --shm-size=1g -f ./Dockerfile.test_hip_cuda_V100 ../../
#
FROM nvidia/cuda:12.9.1-devel-ubuntu24.04
# Setup CUDA environment.
ENV CUDA_PATH /usr/local/cuda
ENV LD_LIBRARY_PATH /usr/local/cuda/lib64
ENV HIP_PLATFORM nvidia
ENV ROCM_VER 4.5.2
ENV HIP_DIR /opt/HIP-rocm-4.5.2
ENV HIPAMD_DIR /opt/hipamd-rocm-4.5.2
# 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
RUN export DEBIAN_FRONTEND=noninteractive DEBCONF_NONINTERACTIVE_SEEN=true \
&& apt-get update -qq && apt-get install -qq --no-install-recommends \
ca-certificates \
build-essential \
cmake \
git \
gfortran \
mpich \
libmpich-dev \
wget \
libssl-dev \
&& rm -rf /var/lib/apt/lists/*
# Install HIP from source because the hip-nvcc package drags in 10GB of unnecessary dependencies.
WORKDIR /opt
RUN wget -q https://github.com/Kitware/CMake/releases/download/v3.20.6/cmake-3.20.6-Linux-x86_64.sh \
&& echo "4772100c2578927eed5aa9e1a80694c0d64410448c0fda73d31b0eae18645784 cmake-3.20.6-Linux-x86_64.sh" | sha256sum --check \
&& sh cmake-3.20.6-Linux-x86_64.sh --prefix=/usr/local --skip-license \
&& rm -f cmake-3.20.6-Linux-x86_64.sh \
&& cmake --version
RUN wget -q https://github.com/ROCm-Developer-Tools/HIP/archive/refs/tags/rocm-${ROCM_VER}.tar.gz -O HIP-rocm-${ROCM_VER}.tar.gz\
&& echo "c2113dc3c421b8084cd507d91b6fbc0170765a464b71fb0d96bb875df368f160 HIP-rocm-${ROCM_VER}.tar.gz" | sha256sum --check \
&& tar -xzf HIP-rocm-*.tar.gz \
&& wget -q https://github.com/ROCm-Developer-Tools/hipamd/archive/refs/tags/rocm-${ROCM_VER}.tar.gz -O hipamd-rocm-${ROCM_VER}.tar.gz \
&& echo "b6f35b1a1d0c466b5af28e26baf646ae63267eccc4852204db1e0c7222a39ce2 hipamd-rocm-${ROCM_VER}.tar.gz" | sha256sum --check \
&& tar -xzf hipamd-rocm-*.tar.gz \
&& wget -q https://github.com/ROCmSoftwarePlatform/hipBLAS/archive/refs/tags/rocm-${ROCM_VER}.tar.gz -O hipBLAS-rocm-${ROCM_VER}.tar.gz \
&& echo "82dd82a41bbadbb2a91a2a44a5d8e0d2e4f36d3078286ed4db3549b1fb6d6978 hipBLAS-rocm-${ROCM_VER}.tar.gz" | sha256sum --check \
&& tar -xzf hipBLAS-rocm-*.tar.gz \
&& wget -q https://github.com/ROCmSoftwarePlatform/hipFFT/archive/refs/tags/rocm-${ROCM_VER}.tar.gz -O hipFFT-rocm-${ROCM_VER}.tar.gz \
&& echo "32ba6a5f50cfede3777a43794371ffb1363302131d8a0382d96df90ed7bc911a hipFFT-rocm-${ROCM_VER}.tar.gz" | sha256sum --check \
&& tar -xzf hipFFT-rocm-*.tar.gz
RUN cd ${HIPAMD_DIR} \
&& mkdir -p build \
&& cd build \
&& mkdir /opt/rocm-${ROCM_VER} \
&& cmake -DHIP_COMMON_DIR=${HIP_DIR} -DHIP_PLATFORM=nvidia -DCMAKE_INSTALL_PREFIX=/opt/rocm-${ROCM_VER}/hip .. > /dev/null 2>&1 \
&& make -j > /dev/null 2>&1 \
&& make install > /dev/null 2>&1 \
&& cd ../..
# Install hipBLAS from source.
RUN cd hipBLAS-rocm-* \
&& mkdir build \
&& cd build \
&& cmake -DCMAKE_INSTALL_PREFIX=/opt/rocm-${ROCM_VER} -DUSE_CUDA=YES -DCMAKE_MODULE_PATH=/opt/rocm-${ROCM_VER} -DCMAKE_MODULE_PATH=/opt/rocm-${ROCM_VER}/hip/cmake .. > /dev/null 2>&1 \
&& make -j > /dev/null 2>&1 \
&& make install > /dev/null 2>&1 \
&& cd .. \
&& rm -rf hipBLAS-rocm-*
ENV CPATH ${CPATH}:/opt/rocm-${ROCM_VER}/hip/include
# Install hipFFT from source.
RUN cd hipFFT-rocm-* \
&& mkdir build \
&& cd build \
&& cmake -DCMAKE_INSTALL_PREFIX=/opt/rocm-${ROCM_VER} -DBUILD_WITH_LIB=CUDA .. > /dev/null 2>&1 \
&& make -j > /dev/null 2>&1 \
&& make install > /dev/null 2>&1 \
&& rm -rf hipFFT*
# Workaround for HIP installer.
RUN cp -f /opt/hipBLAS-rocm-${ROCM_VER}/build/library/src/libhipblas.so /opt/rocm-${ROCM_VER}/hipblas/lib/ && \
cp -f /opt/hipFFT-rocm-${ROCM_VER}/build/library/libhipfft.so /opt/rocm-${ROCM_VER}/hipfft/lib/
# This is the alternative installation path via Ubuntu packages.
## https://rocmdocs.amd.com/en/latest/Installation_Guide/Installation-Guide.html#ubuntu
## https://rocmdocs.amd.com/en/latest/Installation_Guide/HIP-Installation.html#nvidia-platform
#RUN apt-key adv --fetch-keys https://repo.radeon.com/rocm/rocm.gpg.key
#RUN echo 'deb [arch=amd64] https://repo.radeon.com/rocm/apt/debian/ ubuntu main' > /etc/apt/sources.list.d/rocm.list
#RUN export DEBIAN_FRONTEND=noninteractive DEBCONF_NONINTERACTIVE_SEEN=true \
# && apt-get update -qq \
# && apt-get install --yes --no-install-recommends hip-nvcc hipblas \
# && rm -rf /var/lib/apt/lists/*
# Setup HIP environment.
ENV ROCM_PATH /opt/rocm-${ROCM_VER}
ENV PATH ${PATH}:${ROCM_PATH}/hip/bin
ENV LD_LIBRARY_PATH ${LD_LIBRARY_PATH}:${ROCM_PATH}/lib
ENV HIP_PLATFORM nvidia
RUN hipconfig
# 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-hip=yes \
--gpu-ver=V100 \
--with-dbcsr=no \
--dry-run
# Dry-run leaves behind config files for the followup install scripts.
# This breaks up the lengthy installation into smaller 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/stage9/ ./scripts/stage9/
RUN ./scripts/stage9/install_stage9.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_hip.psmp.
WORKDIR /opt/cp2k
COPY ./Makefile .
COPY ./src ./src
COPY ./exts ./exts
COPY ./tools/build_utils ./tools/build_utils
RUN /bin/bash -c " \
mkdir -p arch && \
ln -vs /opt/cp2k-toolchain/install/arch/local_hip.psmp ./arch/"
COPY ./data ./data
COPY ./tests ./tests
COPY ./tools/regtesting ./tools/regtesting
# Run regression tests.
ARG TESTOPTS=""
COPY ./tools/docker/scripts/test_regtest.sh ./
RUN /bin/bash -o pipefail -c " \
TESTOPTS='${TESTOPTS}' \
./test_regtest.sh 'local_hip' 'psmp' |& tee report.log && \
rm -rf regtesting"
# Output the report if the image is old and was therefore pulled from the build cache.
CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/'
ENTRYPOINT []
#EOF

9
tools/docker/cp2k-ci.conf
View file

@ -324,15 +324,6 @@ nodepools: pool-nvidia-pascal
build_path: /
dockerfile: /tools/docker/Dockerfile.test_cuda_P100
[hip-pascal]
display_name: HIP Pascal Regtest
tags: weekly-afternoon
cpu: 24
gpu: 1
nodepools: pool-nvidia-pascal
build_path: /
dockerfile: /tools/docker/Dockerfile.test_hip_cuda_P100
[hip-rocm-build]
display_name: HIP ROCm Build
tags: weekly-morning

115
tools/docker/generate_dockerfiles.py
View file

@ -83,10 +83,6 @@ def main() -> None:
f.write(install_deps_toolchain_cuda(gpu_ver=gpu_ver))
f.write(regtest_cmake(f"toolchain_cuda_{gpu_ver}", "psmp"))
with OutputFile(f"Dockerfile.test_hip_cuda_{gpu_ver}", args.check) as f:
f.write(install_deps_toolchain_hip_cuda(gpu_ver=gpu_ver))
f.write(regtest("psmp", "local_hip"))
with OutputFile(f"Dockerfile.test_performance_cuda_{gpu_ver}", args.check) as f:
f.write(install_deps_toolchain_cuda(gpu_ver=gpu_ver))
f.write(performance(f"toolchain_cuda_{gpu_ver}"))
@ -572,117 +568,6 @@ RUN apt-get update -qq && apt-get install -qq --no-install-recommends \
return deps
# ======================================================================================
def install_deps_toolchain_hip_cuda(gpu_ver: str) -> str:
return rf"""
FROM nvidia/cuda:12.9.1-devel-ubuntu24.04
# Setup CUDA environment.
ENV CUDA_PATH /usr/local/cuda
ENV LD_LIBRARY_PATH /usr/local/cuda/lib64
ENV HIP_PLATFORM nvidia
ENV ROCM_VER 4.5.2
ENV HIP_DIR /opt/HIP-rocm-4.5.2
ENV HIPAMD_DIR /opt/hipamd-rocm-4.5.2
# 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
RUN export DEBIAN_FRONTEND=noninteractive DEBCONF_NONINTERACTIVE_SEEN=true \
&& apt-get update -qq && apt-get install -qq --no-install-recommends \
ca-certificates \
build-essential \
cmake \
git \
gfortran \
mpich \
libmpich-dev \
wget \
libssl-dev \
&& rm -rf /var/lib/apt/lists/*
# Install HIP from source because the hip-nvcc package drags in 10GB of unnecessary dependencies.
WORKDIR /opt
RUN wget -q https://github.com/Kitware/CMake/releases/download/v3.20.6/cmake-3.20.6-Linux-x86_64.sh \
&& echo "4772100c2578927eed5aa9e1a80694c0d64410448c0fda73d31b0eae18645784 cmake-3.20.6-Linux-x86_64.sh" | sha256sum --check \
&& sh cmake-3.20.6-Linux-x86_64.sh --prefix=/usr/local --skip-license \
&& rm -f cmake-3.20.6-Linux-x86_64.sh \
&& cmake --version
RUN wget -q https://github.com/ROCm-Developer-Tools/HIP/archive/refs/tags/rocm-${{ROCM_VER}}.tar.gz -O HIP-rocm-${{ROCM_VER}}.tar.gz\
&& echo "c2113dc3c421b8084cd507d91b6fbc0170765a464b71fb0d96bb875df368f160 HIP-rocm-${{ROCM_VER}}.tar.gz" | sha256sum --check \
&& tar -xzf HIP-rocm-*.tar.gz \
&& wget -q https://github.com/ROCm-Developer-Tools/hipamd/archive/refs/tags/rocm-${{ROCM_VER}}.tar.gz -O hipamd-rocm-${{ROCM_VER}}.tar.gz \
&& echo "b6f35b1a1d0c466b5af28e26baf646ae63267eccc4852204db1e0c7222a39ce2 hipamd-rocm-${{ROCM_VER}}.tar.gz" | sha256sum --check \
&& tar -xzf hipamd-rocm-*.tar.gz \
&& wget -q https://github.com/ROCmSoftwarePlatform/hipBLAS/archive/refs/tags/rocm-${{ROCM_VER}}.tar.gz -O hipBLAS-rocm-${{ROCM_VER}}.tar.gz \
&& echo "82dd82a41bbadbb2a91a2a44a5d8e0d2e4f36d3078286ed4db3549b1fb6d6978 hipBLAS-rocm-${{ROCM_VER}}.tar.gz" | sha256sum --check \
&& tar -xzf hipBLAS-rocm-*.tar.gz \
&& wget -q https://github.com/ROCmSoftwarePlatform/hipFFT/archive/refs/tags/rocm-${{ROCM_VER}}.tar.gz -O hipFFT-rocm-${{ROCM_VER}}.tar.gz \
&& echo "32ba6a5f50cfede3777a43794371ffb1363302131d8a0382d96df90ed7bc911a hipFFT-rocm-${{ROCM_VER}}.tar.gz" | sha256sum --check \
&& tar -xzf hipFFT-rocm-*.tar.gz
RUN cd ${{HIPAMD_DIR}} \
&& mkdir -p build \
&& cd build \
&& mkdir /opt/rocm-${{ROCM_VER}} \
&& cmake -DHIP_COMMON_DIR=${{HIP_DIR}} -DHIP_PLATFORM=nvidia -DCMAKE_INSTALL_PREFIX=/opt/rocm-${{ROCM_VER}}/hip .. > /dev/null 2>&1 \
&& make -j > /dev/null 2>&1 \
&& make install > /dev/null 2>&1 \
&& cd ../..
# Install hipBLAS from source.
RUN cd hipBLAS-rocm-* \
&& mkdir build \
&& cd build \
&& cmake -DCMAKE_INSTALL_PREFIX=/opt/rocm-${{ROCM_VER}} -DUSE_CUDA=YES -DCMAKE_MODULE_PATH=/opt/rocm-${{ROCM_VER}} -DCMAKE_MODULE_PATH=/opt/rocm-${{ROCM_VER}}/hip/cmake .. > /dev/null 2>&1 \
&& make -j > /dev/null 2>&1 \
&& make install > /dev/null 2>&1 \
&& cd .. \
&& rm -rf hipBLAS-rocm-*
ENV CPATH ${{CPATH}}:/opt/rocm-${{ROCM_VER}}/hip/include
# Install hipFFT from source.
RUN cd hipFFT-rocm-* \
&& mkdir build \
&& cd build \
&& cmake -DCMAKE_INSTALL_PREFIX=/opt/rocm-${{ROCM_VER}} -DBUILD_WITH_LIB=CUDA .. > /dev/null 2>&1 \
&& make -j > /dev/null 2>&1 \
&& make install > /dev/null 2>&1 \
&& rm -rf hipFFT*
# Workaround for HIP installer.
RUN cp -f /opt/hipBLAS-rocm-${{ROCM_VER}}/build/library/src/libhipblas.so /opt/rocm-${{ROCM_VER}}/hipblas/lib/ && \
cp -f /opt/hipFFT-rocm-${{ROCM_VER}}/build/library/libhipfft.so /opt/rocm-${{ROCM_VER}}/hipfft/lib/
# This is the alternative installation path via Ubuntu packages.
## https://rocmdocs.amd.com/en/latest/Installation_Guide/Installation-Guide.html#ubuntu
## https://rocmdocs.amd.com/en/latest/Installation_Guide/HIP-Installation.html#nvidia-platform
#RUN apt-key adv --fetch-keys https://repo.radeon.com/rocm/rocm.gpg.key
#RUN echo 'deb [arch=amd64] https://repo.radeon.com/rocm/apt/debian/ ubuntu main' > /etc/apt/sources.list.d/rocm.list
#RUN export DEBIAN_FRONTEND=noninteractive DEBCONF_NONINTERACTIVE_SEEN=true \
# && apt-get update -qq \
# && apt-get install --yes --no-install-recommends hip-nvcc hipblas \
# && rm -rf /var/lib/apt/lists/*
# Setup HIP environment.
ENV ROCM_PATH /opt/rocm-${{ROCM_VER}}
ENV PATH ${{PATH}}:${{ROCM_PATH}}/hip/bin
ENV LD_LIBRARY_PATH ${{LD_LIBRARY_PATH}}:${{ROCM_PATH}}/lib
ENV HIP_PLATFORM nvidia
RUN hipconfig
""" + install_toolchain(
base_image="ubuntu",
mpi_mode="mpich",
enable_hip="yes",
gpu_ver=gpu_ver,
with_dbcsr="no",
)
# ======================================================================================
def install_deps_toolchain_hip_rocm(gpu_ver: str) -> str:
return rf"""