StartDate: 2024-07-24 08:04:44+00:00 CpuId: 32x AMD EPYC (3rd Gen) (Milan) [Zen 3], 7nm (SMT disabled) CommitSHA: 28cdd9fdab67f4119b2bf8c07bd8e0de835c337c CommitTime: 2024-07-23 21:56:20 +0200 CommitAuthor: Hans Pabst CommitSubject: Removed plan_mpi_omp from tools #################### Building Image cp2k-hip-rocm-build #################### Dockerfile: /tools/docker/Dockerfile.build_hip_rocm_Mi100 Build-Path: / Build-Args: GIT_COMMIT_SHA=28cdd9fdab67f4119b2bf8c07bd8e0de835c337c Build-Cache: Yes Populating docker build cache... done. DEPRECATED: The legacy builder is deprecated and will be removed in a future release. BuildKit is currently disabled; enable it by removing the DOCKER_BUILDKIT=0 environment-variable. Sending build context to Docker daemon 393.1MB Step 1/47 : FROM rocm/dev-ubuntu-22.04:5.3.2-complete 5.3.2-complete: Pulling from rocm/dev-ubuntu-22.04 e96e057aae67: Already exists 5aaf392dce58: Already exists 1f126d0f78e5: Already exists 9acbe3e75c55: Already exists Digest: sha256:a7b6fb55d3b7344788af9e0f69fc15cf8b66112bf2984441edfad3948b895d44 Status: Downloaded newer image for rocm/dev-ubuntu-22.04:5.3.2-complete ---> 3cc7535ba714 Step 2/47 : RUN apt-get update -qq && apt-get install -qq --no-install-recommends hipblas gfortran mpich libmpich-dev && rm -rf /var/lib/apt/lists/* ---> Using cache ---> 7c305b66bbab Step 3/47 : ENV ROCM_PATH /opt/rocm ---> Using cache ---> 00f60746864d Step 4/47 : ENV PATH ${PATH}:${ROCM_PATH}/bin ---> Using cache ---> c7691a4625c0 Step 5/47 : ENV LD_LIBRARY_PATH ${LD_LIBRARY_PATH}:${ROCM_PATH}/lib ---> Using cache ---> 71797c5053fd Step 6/47 : ENV HIP_PLATFORM amd ---> Using cache ---> 4d13be977e04 Step 7/47 : RUN hipconfig ---> Using cache ---> 48dfa2dd9ea5 Step 8/47 : WORKDIR /opt/cp2k-toolchain ---> Using cache ---> 022e1aef521d Step 9/47 : COPY ./tools/toolchain/install_requirements*.sh ./ ---> Using cache ---> 5517f06c9cbd Step 10/47 : RUN ./install_requirements.sh ubuntu ---> Using cache ---> fd9dce80445b Step 11/47 : RUN mkdir scripts ---> Using cache ---> 125afb7ee239 Step 12/47 : 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/ ---> Using cache ---> d6a9b472b1a9 Step 13/47 : COPY ./tools/toolchain/install_cp2k_toolchain.sh . ---> Using cache ---> 0ddd4adcefb0 Step 14/47 : RUN ./install_cp2k_toolchain.sh --mpi-mode=mpich --enable-hip=yes --gpu-ver=Mi100 --dry-run ---> Using cache ---> 64c7ff8dab23 Step 15/47 : COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/ ---> Using cache ---> 9d96be3d1f8b Step 16/47 : RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build ---> Using cache ---> 39e58ad39ada Step 17/47 : COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/ ---> c1ec4227bd6c Step 18/47 : RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build ---> Running in a442d42ff95b ==================== Finding MPICH from system paths ==================== path to mpiexec is /usr/bin/mpiexec path to mpicc is /usr/bin/mpicc path to mpicxx is /usr/bin/mpicxx path to mpifort is /usr/bin/mpifort libmpifort is found in ld search path libmpicxx is found in ld search path libmpi is found in ld search path Step mpich took 0.00 seconds. Removing intermediate container a442d42ff95b ---> 23926a2c4dcf Step 19/47 : COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/ ---> 4325f024ccdc Step 20/47 : RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build ---> Running in 6addbf7e4a06 ==================== Installing OpenBLAS ==================== wget --quiet https://www.cp2k.org/static/downloads/OpenBLAS-0.3.27.tar.gz OpenBLAS-0.3.27.tar.gz: OK Checksum of OpenBLAS-0.3.27.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/openblas-0.3.27 Installing OpenBLAS library for target ZEN Step openblas took 98.00 seconds. Removing intermediate container 6addbf7e4a06 ---> 2d9f956422ae Step 21/47 : COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/ ---> 56dbfd4457df Step 22/47 : RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build ---> Running in c0da175e3b34 ==================== Installing FFTW ==================== wget --quiet https://www.cp2k.org/static/downloads/fftw-3.3.10.tar.gz fftw-3.3.10.tar.gz: OK Checksum of fftw-3.3.10.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/fftw-3.3.10 Step fftw took 49.00 seconds. ==================== Installing LIBINT ==================== wget --quiet https://www.cp2k.org/static/downloads/libint-v2.6.0-cp2k-lmax-5.tgz libint-v2.6.0-cp2k-lmax-5.tgz: OK Checksum of libint-v2.6.0-cp2k-lmax-5.tgz Ok Installing from scratch into /opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5 Step libint took 286.00 seconds. ==================== Installing LIBXC ==================== wget --quiet https://www.cp2k.org/static/downloads/libxc-6.2.2.tar.gz libxc-6.2.2.tar.gz: OK Checksum of libxc-6.2.2.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libxc-6.2.2 Step libxc took 59.00 seconds. ==================== Installing LIBGRPP ==================== wget --quiet https://www.cp2k.org/static/downloads/libgrpp-main-20231215.zip libgrpp-main-20231215.zip: OK Checksum of libgrpp-main-20231215.zip Ok Installing from scratch into /opt/cp2k-toolchain/install/libgrpp-main-20231215 Step libgrpp took 10.00 seconds. Removing intermediate container c0da175e3b34 ---> 88dd426a9f3a Step 23/47 : COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/ ---> 789ce83f2647 Step 24/47 : RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build ---> Running in a6a2d5414025 ==================== Installing Libxsmm ==================== wget --quiet https://www.cp2k.org/static/downloads/libxsmm-1.17.tar.gz libxsmm-1.17.tar.gz: OK Checksum of libxsmm-1.17.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libxsmm-1.17 Step libxsmm took 12.00 seconds. ==================== Installing ScaLAPACK ==================== wget --quiet https://www.cp2k.org/static/downloads/scalapack-2.2.1.tgz scalapack-2.2.1.tgz: OK Checksum of scalapack-2.2.1.tgz Ok Installing from scratch into /opt/cp2k-toolchain/install/scalapack-2.2.1 Step scalapack took 13.00 seconds. ==================== Installing COSMA ==================== wget --quiet https://www.cp2k.org/static/downloads/COSMA-v2.6.6.tar.gz COSMA-v2.6.6.tar.gz: OK Checksum of COSMA-v2.6.6.tar.gz Ok wget --quiet https://www.cp2k.org/static/downloads/COSTA-v2.2.2.tar.gz COSTA-v2.2.2.tar.gz: OK Checksum of COSTA-v2.2.2.tar.gz Ok wget --quiet https://www.cp2k.org/static/downloads/Tiled-MM-v2.3.1.tar.gz Tiled-MM-v2.3.1.tar.gz: OK Checksum of Tiled-MM-v2.3.1.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/COSMA-2.6.6 Step cosma took 47.00 seconds. Removing intermediate container a6a2d5414025 ---> 3d2cb11c127f Step 25/47 : COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/ ---> 031f8d413c87 Step 26/47 : RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build ---> Running in 7b5d6a0e0919 ==================== Installing ELPA ==================== wget --quiet https://www.cp2k.org/static/downloads/elpa-2024.03.001.tar.gz elpa-2024.03.001.tar.gz: OK Checksum of elpa-2024.03.001.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/elpa-2024.03.001/cpu Step elpa took 99.00 seconds. Step ptscotch took 0.00 seconds. Step superlu took 0.00 seconds. Step pexsi took 0.00 seconds. Removing intermediate container 7b5d6a0e0919 ---> 0b0517d464e9 Step 27/47 : COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/ ---> d3baf5947bc0 Step 28/47 : RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build ---> Running in 848294a7a25e Step quip took 0.00 seconds. ==================== Installing gsl ==================== wget --quiet https://www.cp2k.org/static/downloads/gsl-2.7.tar.gz gsl-2.7.tar.gz: OK Checksum of gsl-2.7.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/gsl-2.7 Step gsl took 47.00 seconds. Step plumed took 0.00 seconds. Step deepmd took 0.00 seconds. Removing intermediate container 848294a7a25e ---> 9f01cc448ee5 Step 29/47 : COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ ---> eacacb342c55 Step 30/47 : RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build ---> Running in 5d9fd25c40a6 ==================== Installing hdf5 ==================== wget --quiet https://www.cp2k.org/static/downloads/hdf5-1.14.2.tar.bz2 hdf5-1.14.2.tar.bz2: OK Checksum of hdf5-1.14.2.tar.bz2 Ok Installing from scratch into /opt/cp2k-toolchain/install/hdf5-1.14.2 Step hdf5 took 61.00 seconds. ==================== Installing libvdwxc ==================== wget --quiet https://www.cp2k.org/static/downloads/libvdwxc-0.4.0.tar.gz libvdwxc-0.4.0.tar.gz: OK Checksum of libvdwxc-0.4.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libvdwxc-0.4.0 Step libvdwxc took 23.00 seconds. ==================== Installing spglib ==================== wget --quiet https://www.cp2k.org/static/downloads/spglib-2.3.1.tar.gz spglib-2.3.1.tar.gz: OK Checksum of spglib-2.3.1.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/spglib-2.3.1 Step spglib took 2.00 seconds. ==================== Installing libvori ==================== wget --quiet https://www.cp2k.org/static/downloads/libvori-220621.tar.gz libvori-220621.tar.gz: OK Checksum of libvori-220621.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libvori-220621 Step libvori took 16.00 seconds. Step libtorch took 0.00 seconds. Removing intermediate container 5d9fd25c40a6 ---> 207661c7eb7f Step 31/47 : COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ ---> a45fe365f615 Step 32/47 : RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build ---> Running in 82cd1e0c6082 ==================== Installing spfft ==================== wget --quiet https://www.cp2k.org/static/downloads/SpFFT-1.1.0.tar.gz SpFFT-1.1.0.tar.gz: OK Checksum of SpFFT-1.1.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/SpFFT-1.1.0 Step spfft took 14.00 seconds. ==================== Installing spla ==================== wget --quiet https://www.cp2k.org/static/downloads/SpLA-1.6.1.tar.gz SpLA-1.6.1.tar.gz: OK Checksum of SpLA-1.6.1.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/SpLA-1.6.1 Step spla took 16.00 seconds. ==================== Installing SIRIUS ==================== wget --quiet https://www.cp2k.org/static/downloads/SIRIUS-7.5.2.tar.gz SIRIUS-7.5.2.tar.gz: OK Checksum of SIRIUS-7.5.2.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/sirius-7.5.2 Step sirius took 87.00 seconds. Step dftd4 took 0.00 seconds. Removing intermediate container 82cd1e0c6082 ---> ca1c4f19f7ed Step 33/47 : COPY ./tools/toolchain/scripts/arch_base.tmpl ./tools/toolchain/scripts/generate_arch_files.sh ./scripts/ ---> 301c14fe20dd Step 34/47 : RUN ./scripts/generate_arch_files.sh && rm -rf ./build ---> Running in d52e45a03286 ==================== generating arch files ==================== arch files can be found in the /opt/cp2k-toolchain/install/arch subdirectory path to hipcc is /usr/bin/hipcc libhipblas is found in ld search path Found lib directory /opt/rocm-5.3.2/lib libhipfft is found in ld search path Found lib directory /opt/rocm-5.3.2/lib libamdhip64 is found in ld search path Found lib directory /opt/rocm-5.3.2/lib libhipfft is found in ld search path Found lib directory /opt/rocm-5.3.2/lib librocblas is found in ld search path Found lib directory /opt/rocm-5.3.2/lib libroctx64 is found in ld search path Found lib directory /opt/rocm-5.3.2/lib libroctracer64 is found in ld search path Found lib directory /opt/rocm-5.3.2/lib Wrote /opt/cp2k-toolchain/install/arch/local.ssmp Wrote /opt/cp2k-toolchain/install/arch/local_static.ssmp Wrote /opt/cp2k-toolchain/install/arch/local.sdbg Wrote /opt/cp2k-toolchain/install/arch/local_asan.ssmp Wrote /opt/cp2k-toolchain/install/arch/local_coverage.sdbg Wrote /opt/cp2k-toolchain/install/arch/local.psmp Wrote /opt/cp2k-toolchain/install/arch/local.pdbg Wrote /opt/cp2k-toolchain/install/arch/local_asan.psmp Wrote /opt/cp2k-toolchain/install/arch/local_static.psmp Wrote /opt/cp2k-toolchain/install/arch/local_warn.psmp Wrote /opt/cp2k-toolchain/install/arch/local_coverage.pdbg Wrote /opt/cp2k-toolchain/install/arch/local_hip.ssmp Wrote /opt/cp2k-toolchain/install/arch/local_hip.sdbg Wrote /opt/cp2k-toolchain/install/arch/local_hip.psmp Wrote /opt/cp2k-toolchain/install/arch/local_hip.pdbg Wrote /opt/cp2k-toolchain/install/arch/local_hip_warn.psmp Wrote /opt/cp2k-toolchain/install/arch/local_coverage_hip.pdbg ========================== usage ========================= Done! Now copy: cp /opt/cp2k-toolchain/install/arch/* to the cp2k/arch/ directory To use the installed tools and libraries and cp2k version compiled with it you will first need to execute at the prompt: source /opt/cp2k-toolchain/install/setup To build CP2K you should change directory: cd cp2k/ make -j 32 ARCH=local VERSION="ssmp sdbg psmp pdbg" arch files for GPU enabled CUDA versions are named "local_cuda.*" arch files for GPU enabled HIP versions are named "local_hip.*" arch files for OpenCL (GPU) versions are named "local_opencl.*" arch files for coverage versions are named "local_coverage.*" Note that these pre-built arch files are for the GNU compiler, users have to adapt them for other compilers. It is possible to use the provided CP2K arch files as guidance. Removing intermediate container d52e45a03286 ---> 30b25dbb8b8a Step 35/47 : WORKDIR /opt/cp2k ---> Running in 1d9230cdc608 Removing intermediate container 1d9230cdc608 ---> 3fd8eaafe159 Step 36/47 : COPY ./Makefile . ---> 199366390ff7 Step 37/47 : COPY ./src ./src ---> 43edd608cb94 Step 38/47 : COPY ./exts ./exts ---> 9e199bf8813b Step 39/47 : COPY ./tools/build_utils ./tools/build_utils ---> 8c07d90f74fa Step 40/47 : RUN /bin/bash -c " mkdir -p arch && ln -vs /opt/cp2k-toolchain/install/arch/local_hip.psmp ./arch/" ---> Running in f2fed9975f51 './arch/local_hip.psmp' -> '/opt/cp2k-toolchain/install/arch/local_hip.psmp' Removing intermediate container f2fed9975f51 ---> ff7ca5dfc2bc Step 41/47 : COPY ./data ./data ---> f54e3f0c9562 Step 42/47 : COPY ./tests ./tests ---> 20a616cc2e3c Step 43/47 : COPY ./tools/regtesting ./tools/regtesting ---> 045cddb459e7 Step 44/47 : COPY ./tools/docker/scripts/test_build.sh . ---> 024fb86389de Step 45/47 : RUN ./test_build.sh "local_hip" "psmp" 2>&1 | tee report.log ---> Running in a1bfb629c2d8 Compiling cp2k... done. Summary: Compilation works fine. Status: OK Removing intermediate container a1bfb629c2d8 ---> 0523ad5c7bdf Step 46/47 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Running in 58278ab71052 Removing intermediate container 58278ab71052 ---> dc6076eb26a7 Step 47/47 : ENTRYPOINT [] ---> Running in fa1acf89a5ab Removing intermediate container fa1acf89a5ab ---> 4940e3407c4b [Warning] One or more build-args [GIT_COMMIT_SHA] were not consumed Successfully built 4940e3407c4b Successfully tagged us-central1-docker.pkg.dev/cp2k-org-project/cp2kci/img_cp2k-hip-rocm-build:master Pushing new image... done. #################### Running Image cp2k-hip-rocm-build #################### EndDate: 2024-07-24 08:35:46+00:00