StartDate: 2026-06-16 06:22:34+00:00 CpuId: 12x Intel Xeon W 2000 / D-2100 (Skylake / Cascade Lake) {Skylake}, 14nm GpuId: 1x Tesla V100-SXM2-16GB CommitSHA: 4d701726f9b1d78eef2c3b2a7eca32c49a9f2371 CommitTime: 2026-06-15 10:59:06 +0200 CommitAuthor: SY Wang CommitSubject: Toolchain: Print categorized configuration summary (#5397) #################### Building Image cp2k-perf-cuda-volta #################### Dockerfile: /tools/docker/Dockerfile.test_performance_cuda_V100 Build-Path: / Build-Args: GIT_COMMIT_SHA=4d701726f9b1d78eef2c3b2a7eca32c49a9f2371 SPACK_CACHE=gs://cp2k-spack-cache 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 420.6MB Step 1/46 : FROM nvidia/cuda:12.9.1-devel-ubuntu24.04 12.9.1-devel-ubuntu24.04: Pulling from nvidia/cuda 32f112e3802c: Pulling fs layer 644e9b203583: Pulling fs layer 02559cd4bc8d: Pulling fs layer 2cd52cbb1ebe: Pulling fs layer 6e8af4fd0a07: Pulling fs layer 15a17189b2df: Pulling fs layer 02cb0e091e33: Pulling fs layer 9c3d619183d2: Pulling fs layer 7f7602a82106: Pulling fs layer 5a2aba542b08: Pulling fs layer 6cb9b761b877: Pulling fs layer 15a17189b2df: Waiting 02cb0e091e33: Waiting 9c3d619183d2: Waiting 7f7602a82106: Waiting 5a2aba542b08: Waiting 6cb9b761b877: Waiting 2cd52cbb1ebe: Waiting 6e8af4fd0a07: Waiting 644e9b203583: Download complete 2cd52cbb1ebe: Verifying Checksum 2cd52cbb1ebe: Download complete 6e8af4fd0a07: Verifying Checksum 6e8af4fd0a07: Download complete 32f112e3802c: Download complete 02cb0e091e33: Verifying Checksum 02cb0e091e33: Download complete 9c3d619183d2: Download complete 7f7602a82106: Download complete 02559cd4bc8d: Verifying Checksum 02559cd4bc8d: Download complete 6cb9b761b877: Download complete 32f112e3802c: Pull complete 644e9b203583: Pull complete 02559cd4bc8d: Pull complete 2cd52cbb1ebe: Pull complete 6e8af4fd0a07: Pull complete 15a17189b2df: Verifying Checksum 15a17189b2df: Download complete 5a2aba542b08: Verifying Checksum 5a2aba542b08: Download complete 15a17189b2df: Pull complete 02cb0e091e33: Pull complete 9c3d619183d2: Pull complete 7f7602a82106: Pull complete 5a2aba542b08: Pull complete 6cb9b761b877: Pull complete Digest: sha256:020bc241a628776338f4d4053fed4c38f6f7f3d7eb5919fecb8de313bb8ba47c Status: Downloaded newer image for nvidia/cuda:12.9.1-devel-ubuntu24.04 ---> eecafe98c3e1 Step 2/46 : ENV CUDA_PATH /usr/local/cuda ---> Using cache ---> 780681fb1fee Step 3/46 : ENV LD_LIBRARY_PATH /usr/local/cuda/lib64 ---> Using cache ---> ba98a15dc225 Step 4/46 : ENV CUDA_CACHE_DISABLE 1 ---> Using cache ---> 3932740340f7 Step 5/46 : RUN apt-get update -qq && apt-get install -qq --no-install-recommends gfortran && rm -rf /var/lib/apt/lists/* ---> Using cache ---> a06eb14abc29 Step 6/46 : WORKDIR /opt/cp2k-toolchain ---> Using cache ---> 082681bac850 Step 7/46 : COPY ./tools/toolchain/install_requirements*.sh ./ ---> Using cache ---> d8bfc1674c90 Step 8/46 : RUN ./install_requirements.sh ubuntu ---> Using cache ---> de928c312410 Step 9/46 : RUN mkdir scripts ---> Using cache ---> 4aed4b85b643 Step 10/46 : 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 ./tools/build_utils/fypp ./scripts/ ---> 1ee684822519 Step 11/46 : COPY ./tools/toolchain/install_cp2k_toolchain.sh . ---> 2bb4369399f2 Step 12/46 : RUN ./install_cp2k_toolchain.sh --with-mpich=install --mpi-mode=mpich --enable-cuda=yes --with-sirius=install --gpu-ver=V100 --dry-run ---> Running in 538505077e8d No MPI installation detected. (Ignore this message if a fresh MPI installation is requested.) Toolchain script received the following options: --with-mpich=install --mpi-mode=mpich --enable-cuda=yes --with-sirius=install --gpu-ver=V100 --dry-run Parsing options and resolving conflicts... WARNING: (./install_cp2k_toolchain.sh, line 1172) Installing one of the packages requires CMake but CMake is not found in system, so a new copy of CMake will be installed first.  Toolchain configuration summary ------------------------------- System specifications: -j = 6 --target-cpu = native --gpu-ver = V100 --mpi-mode = mpich --math-mode = openblas Enabled features: --enable-tsan = no --enable-cuda = yes --enable-gauxc-cutlass = no --enable-hip = no --enable-opencl = no --enable-cray = no Packages to be installed: - cmake - mpich - openblas - fftw - libint - libxc - libxsmm - libxs - cosma - scalapack - elpa - dbcsr - spfft - spla - gsl - spglib - hdf5 - libvdwxc - sirius - libvori - tblite - pugixml - fmt Packages to be detected from system: - gcc Packages not used: - intel - amd - ninja - openmpi - intelmpi - mkl - acml - gauxc - libxstream - cusolvermp - plumed - libtorch - deepmd - ace - dftd4 - libsmeagol - trexio - libfci - greenx - gmp - mcl With --dry-run option, this script concludes with above report. The setup, toolchain env and conf files are written to /opt/cp2k-toolchain/install. ---> Removed intermediate container 538505077e8d ---> 0bbc3ceaa9d4 Step 13/46 : COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/ ---> c793c69d1ad7 Step 14/46 : RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build ---> Running in 8cd93039e088 ==================== Finding GCC from system paths ==================== path to gcc is /usr/bin/gcc path to g++ is /usr/bin/g++ path to gfortran is /usr/bin/gfortran GCC compiler version 13.3.0 found Found include directory /usr/include Found lib directory /usr/lib/x86_64-linux-gnu Step gcc took 0.00 seconds. Step intel took 0.00 seconds. Step amd took 0.00 seconds. ==================== Getting proc arch info using OpenBLAS tools ==================== wget --quiet https://www.cp2k.org/static/downloads/OpenBLAS-0.3.33.tar.gz -O OpenBLAS-0.3.33.tar.gz OpenBLAS-0.3.33.tar.gz: OK Checksum of OpenBLAS-0.3.33.tar.gz Ok OpenBLAS detected LIBCORE = skylakex OpenBLAS detected ARCH = x86_64 ==================== Installing CMake ==================== wget --quiet https://www.cp2k.org/static/downloads/cmake-4.3.0-linux-x86_64.tar.gz -O cmake-4.3.0-linux-x86_64.tar.gz cmake-4.3.0-linux-x86_64.tar.gz: OK Checksum of cmake-4.3.0-linux-x86_64.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/cmake-4.3.0 Step cmake took 5.00 seconds. Step ninja took 0.00 seconds. ---> Removed intermediate container 8cd93039e088 ---> 6c6b93c2e336 Step 15/46 : COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/ ---> c4274745838a Step 16/46 : RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build ---> Running in 8aa671b20863 ==================== Installing MPICH ==================== wget --quiet https://www.cp2k.org/static/downloads/mpich-5.0.1.tar.gz -O mpich-5.0.1.tar.gz mpich-5.0.1.tar.gz: OK Checksum of mpich-5.0.1.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/mpich-5.0.1 for MPICH device ch4 Found directory /opt/cp2k-toolchain/install/mpich-5.0.1/bin Found directory /opt/cp2k-toolchain/install/mpich-5.0.1/lib Found directory /opt/cp2k-toolchain/install/mpich-5.0.1/include mpiexec is installed as /opt/cp2k-toolchain/install/mpich-5.0.1/bin/mpiexec mpicc is installed as /opt/cp2k-toolchain/install/mpich-5.0.1/bin/mpicc mpicxx is installed as /opt/cp2k-toolchain/install/mpich-5.0.1/bin/mpicxx mpifort is installed as /opt/cp2k-toolchain/install/mpich-5.0.1/bin/mpifort Step mpich took 642.00 seconds. ---> Removed intermediate container 8aa671b20863 ---> 232ecdd14a02 Step 17/46 : COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/ ---> 4cc37ac9b8c1 Step 18/46 : RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build ---> Running in 5187cf2db574 ==================== Installing OpenBLAS ==================== wget --quiet https://www.cp2k.org/static/downloads/OpenBLAS-0.3.33.tar.gz -O OpenBLAS-0.3.33.tar.gz OpenBLAS-0.3.33.tar.gz: OK Checksum of OpenBLAS-0.3.33.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/openblas-0.3.33 Installing OpenBLAS library for target SKYLAKEX Step openblas took 324.00 seconds. Step gmp took 0.00 seconds. ---> Removed intermediate container 5187cf2db574 ---> 1f17b114b8fe Step 19/46 : COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/ ---> 148079c2e0a9 Step 20/46 : RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build ---> Running in a8d85f0f19bb ==================== Installing FFTW ==================== wget --quiet https://www.cp2k.org/static/downloads/fftw-3.3.11.tar.gz -O fftw-3.3.11.tar.gz fftw-3.3.11.tar.gz: OK Checksum of fftw-3.3.11.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/fftw-3.3.11 Step fftw took 183.00 seconds. ==================== Installing LIBINT ==================== wget --quiet https://www.cp2k.org/static/downloads/libint-v2.13.1-cp2k-lmax-5.tar.xz -O libint-v2.13.1-cp2k-lmax-5.tar.xz libint-v2.13.1-cp2k-lmax-5.tar.xz: OK Checksum of libint-v2.13.1-cp2k-lmax-5.tar.xz Ok Installing from scratch into /opt/cp2k-toolchain/install/libint-v2.13.1-cp2k-lmax-5 Step libint took 569.00 seconds. ==================== Installing LIBXC ==================== wget --quiet https://www.cp2k.org/static/downloads/libxc-7.0.0.tar.bz2 -O libxc-7.0.0.tar.bz2 libxc-7.0.0.tar.bz2: OK Checksum of libxc-7.0.0.tar.bz2 Ok Installing from scratch into /opt/cp2k-toolchain/install/libxc-7.0.0 Step libxc took 393.00 seconds. Step greenx took 0.00 seconds. ---> Removed intermediate container a8d85f0f19bb ---> 4ad306890198 Step 21/46 : COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/ ---> 313c571dc4e9 Step 22/46 : RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build ---> Running in 70875d8f818a ==================== Installing Libxsmm ==================== wget --quiet https://codeload.github.com/libxsmm/libxsmm/tar.gz/79033a7 -O libxsmm-79033a7.tar.gz libxsmm-79033a7.tar.gz: OK Checksum of 79033a7 Ok Installing from scratch into /opt/cp2k-toolchain/install/libxsmm-79033a7 Step libxsmm took 22.00 seconds. ==================== Installing LIBXS ==================== wget --quiet https://codeload.github.com/hfp/libxs/tar.gz/81914e7 -O libxs-81914e7.tar.gz libxs-81914e7.tar.gz: OK Checksum of 81914e7 Ok Installing from scratch into /opt/cp2k-toolchain/install/libxs-81914e7 Step libxs took 7.00 seconds. Step libxstream took 0.00 seconds. ==================== Installing ScaLAPACK ==================== wget --quiet https://www.cp2k.org/static/downloads/scalapack-2.2.3.tar.gz -O scalapack-2.2.3.tar.gz scalapack-2.2.3.tar.gz: OK Checksum of scalapack-2.2.3.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/scalapack-2.2.3 Step scalapack took 41.00 seconds. Step cusolvermp took 0.00 seconds. ==================== Installing COSMA ==================== wget --quiet https://www.cp2k.org/static/downloads/COSMA-v2.8.4.tar.gz -O COSMA-v2.8.4.tar.gz COSMA-v2.8.4.tar.gz: OK Checksum of COSMA-v2.8.4.tar.gz Ok wget --quiet https://www.cp2k.org/static/downloads/COSTA-v2.3.2.tar.gz -O COSTA-v2.3.2.tar.gz COSTA-v2.3.2.tar.gz: OK Checksum of COSTA-v2.3.2.tar.gz Ok wget --quiet https://www.cp2k.org/static/downloads/Tiled-MM-v2.3.2.tar.gz -O Tiled-MM-v2.3.2.tar.gz Tiled-MM-v2.3.2.tar.gz: OK Checksum of Tiled-MM-v2.3.2.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/COSMA-2.8.4 Step cosma took 65.00 seconds. ---> Removed intermediate container 70875d8f818a ---> e2b912136528 Step 23/46 : COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/ ---> 3188062d0908 Step 24/46 : RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build ---> Running in 8e868b6933c4 ==================== Installing ELPA ==================== wget --quiet https://www.cp2k.org/static/downloads/elpa-2026.02.001.tar.gz -O elpa-2026.02.001.tar.gz elpa-2026.02.001.tar.gz: OK Checksum of elpa-2026.02.001.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/elpa-2026.02.001 Installing from scratch into /opt/cp2k-toolchain/install/elpa-2026.02.001/cpu Installing from scratch into /opt/cp2k-toolchain/install/elpa-2026.02.001/nvidia Step elpa took 802.00 seconds. ---> Removed intermediate container 8e868b6933c4 ---> 9a513c575d36 Step 25/46 : COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/ ---> a30613f39bde Step 26/46 : RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build ---> Running in 361ae9c8d87f ==================== Installing GSL ==================== wget --quiet https://www.cp2k.org/static/downloads/gsl-2.8.tar.gz -O gsl-2.8.tar.gz gsl-2.8.tar.gz: OK Checksum of gsl-2.8.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/gsl-2.8 Step gsl took 76.00 seconds. Step plumed took 0.00 seconds. Step libtorch took 0.00 seconds. Step gauxc took 0.00 seconds. Step deepmd took 0.00 seconds. Step ace took 0.00 seconds. ---> Removed intermediate container 361ae9c8d87f ---> b6bc41a68d3d Step 27/46 : COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ ---> 287ace35fc54 Step 28/46 : RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build ---> Running in 2edf19f7881a ==================== Installing HDF5 ==================== wget --quiet https://www.cp2k.org/static/downloads/hdf5-2.1.1.tar.gz -O hdf5-2.1.1.tar.gz hdf5-2.1.1.tar.gz: OK Checksum of hdf5-2.1.1.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/hdf5-2.1.1 Step hdf5 took 130.00 seconds. ==================== Installing libvdwxc ==================== wget --quiet https://www.cp2k.org/static/downloads/libvdwxc-0.5.0.tar.gz -O libvdwxc-0.5.0.tar.gz libvdwxc-0.5.0.tar.gz: OK Checksum of libvdwxc-0.5.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libvdwxc-0.5.0 Step libvdwxc took 14.00 seconds. ==================== Installing Spglib ==================== wget --quiet https://www.cp2k.org/static/downloads/spglib-2.7.0.tar.gz -O spglib-2.7.0.tar.gz spglib-2.7.0.tar.gz: OK Checksum of spglib-2.7.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/spglib-2.7.0 Step spglib took 5.00 seconds. ==================== Installing libvori ==================== wget --quiet https://www.cp2k.org/static/downloads/libvori-220621.tar.gz -O 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 24.00 seconds. Step libsmeagol took 0.00 seconds. ==================== Installing fmt ==================== wget --quiet https://www.cp2k.org/static/downloads/fmt-12.1.0.zip -O fmt-12.1.0.zip fmt-12.1.0.zip: OK Checksum of fmt-12.1.0.zip Ok Installing from scratch into /opt/cp2k-toolchain/install/fmt-12.1.0 Step fmt took 8.00 seconds. ---> Removed intermediate container 2edf19f7881a ---> 90e92269eeeb Step 29/46 : COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ ---> 373300dd7775 Step 30/46 : RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build ---> Running in d47e12f6c1ff Step dftd4 took 0.00 seconds. ==================== Installing tblite ==================== wget --quiet https://www.cp2k.org/static/downloads/tblite-0.6.0.tar.xz -O tblite-0.6.0.tar.xz tblite-0.6.0.tar.xz: OK Checksum of tblite-0.6.0.tar.xz Ok Step tblite took 41.00 seconds. ==================== Installing pugixml ==================== wget --quiet https://www.cp2k.org/static/downloads/pugixml-1.15.tar.gz -O pugixml-1.15.tar.gz pugixml-1.15.tar.gz: OK Checksum of pugixml-1.15.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/pugixml-1.15 Step pugixml took 8.00 seconds. ==================== Installing SpFFT ==================== wget --quiet https://www.cp2k.org/static/downloads/SpFFT-1.1.1.tar.gz -O SpFFT-1.1.1.tar.gz SpFFT-1.1.1.tar.gz: OK Checksum of SpFFT-1.1.1.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/SpFFT-1.1.1 Step spfft took 23.00 seconds. ==================== Installing SpLA ==================== wget --quiet https://www.cp2k.org/static/downloads/SpLA-1.6.1.tar.gz -O 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 25.00 seconds. ==================== Installing SIRIUS ==================== wget --quiet https://www.cp2k.org/static/downloads/SIRIUS-7.11.1.tar.gz -O SIRIUS-7.11.1.tar.gz SIRIUS-7.11.1.tar.gz: OK Checksum of SIRIUS-7.11.1.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/sirius-7.11.1 Step sirius took 454.00 seconds. Step libfci took 0.00 seconds. Step trexio took 0.00 seconds. Step MCL took 0.00 seconds. ---> Removed intermediate container d47e12f6c1ff ---> 4a50a684d0b6 Step 31/46 : COPY ./tools/toolchain/scripts/stage9/ ./scripts/stage9/ ---> 99c219bb4fcd Step 32/46 : RUN ./scripts/stage9/install_stage9.sh && rm -rf ./build ---> Running in 52c2edc32e07 ==================== Installing DBCSR ==================== wget --quiet https://codeload.github.com/cp2k/dbcsr/tar.gz/4d85b72 -O dbcsr-4d85b72.tar.gz dbcsr-4d85b72.tar.gz: OK Checksum of 4d85b72 Ok Installing from scratch into /opt/cp2k-toolchain/install/dbcsr-4d85b72 Step DBCSR took 135.00 seconds. ---> Removed intermediate container 52c2edc32e07 ---> a3df5f3b95d6 Step 33/46 : WORKDIR /opt/cp2k ---> Running in 2facd503ec76 ---> Removed intermediate container 2facd503ec76 ---> 295557d2b22d Step 34/46 : COPY ./src ./src ---> 4a84b5ba2985 Step 35/46 : COPY ./data ./data ---> 7eb353ee11ca Step 36/46 : COPY ./tools/build_utils ./tools/build_utils ---> d65cce5b07fa Step 37/46 : COPY ./cmake ./cmake ---> ba02be346000 Step 38/46 : COPY ./CMakeLists.txt . ---> 8fc68555bca2 Step 39/46 : COPY ./tools/docker/scripts/build_cp2k.sh . ---> f2648170fc61 Step 40/46 : RUN ./build_cp2k.sh toolchain_cuda_V100 psmp ---> Running in 88d063886d07 ==================== Building CP2K ==================== -- The Fortran compiler identification is GNU 13.3.0 -- The C compiler identification is GNU 13.3.0 -- The CXX compiler identification is GNU 13.3.0 -- Detecting Fortran compiler ABI info -- Detecting Fortran compiler ABI info - done -- Check for working Fortran compiler: /usr/bin/gfortran - skipped -- Detecting C compiler ABI info -- Detecting C compiler ABI info - done -- Check for working C compiler: /usr/bin/gcc - skipped -- Detecting C compile features -- Detecting C compile features - done -- Detecting CXX compiler ABI info -- Detecting CXX compiler ABI info - done -- Check for working CXX compiler: /usr/bin/g++ - skipped -- Detecting CXX compile features -- Detecting CXX compile features - done -- Found PkgConfig: /usr/bin/pkg-config (found version "1.8.1") -- Found Python: /usr/bin/python3.12 (found version "3.12.3") found components: Interpreter -- Found MPI_C: /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpi.so (found version "5.0") -- Found MPI_CXX: /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpicxx.so (found version "5.0") -- Found MPI_Fortran: /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpifort.so (found version "5.0") -- Found MPI: TRUE (found version "5.0") found components: C CXX Fortran -- Performing Test CMAKE_HAVE_LIBC_PTHREAD -- Performing Test CMAKE_HAVE_LIBC_PTHREAD - Success -- Found Threads: TRUE -- Found MPI: TRUE (found version "5.0") found components: CXX C Fortran -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") found components: CXX C Fortran -- Could NOT find MKL (missing: CP2K_MKL_INCLUDE_DIRS) -- Checking for module 'openblas' -- Found openblas, version 0.3.33 -- Found OpenBLAS: /opt/cp2k-toolchain/install/openblas-0.3.33/include -- Found Blas: /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so -- Found Lapack: /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so ------------------------------------------------------------ - DBCSR - ------------------------------------------------------------ -- Found MPI: TRUE (found version "5.0") -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") -- The CUDA compiler identification is NVIDIA 12.9.86 with host compiler GNU 13.3.0 -- Detecting CUDA compiler ABI info -- Detecting CUDA compiler ABI info - done -- Check for working CUDA compiler: /usr/local/cuda/bin/nvcc - skipped -- Detecting CUDA compile features -- Detecting CUDA compile features - done -- Found CUDAToolkit: /usr/local/cuda/targets/x86_64-linux/include (found version "12.9.86") -- Using LIBXS + LIBXSMM for Small Matrix Multiplication -- Checking for module 'scalapack' -- Package 'mpi', required by 'scalapack', not found Package 'lapack', required by 'scalapack', not found Package 'blas', required by 'scalapack', not found -- Found SCALAPACK: /opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a ----------------------------------------------------------- - CUDA - ----------------------------------------------------------- -- GPU architecture number: 52 -- GPU profiling enabled: OFF -- CUDA compiler and libraries found ------------------------------------------------------------ - OPENMP - ------------------------------------------------------------ -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") found components: Fortran C CXX ------------------------------------------------------------ - Other dependencies - ------------------------------------------------------------ -- Checking for one of the modules 'elpa_openmp' -- Found Elpa: /opt/cp2k-toolchain/install/elpa-2026.02.001/nvidia/lib/libelpa_openmp.so;cudart;cublasLt;cublas;/opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a;:libopenblas.a -- Found HDF5: hdf5-shared;hdf5_fortran-shared (found version "2.1.1") found components: C Fortran -- Found MPI: TRUE (found version "5.0") found components: CXX -- Found OPENBLAS: /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so -- Found Blas: /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so -- Checking for one of the modules 'fftw3' -- Checking for one of the modules 'fftw3f' -- Checking for one of the modules 'fftw3l' -- Checking for one of the modules 'fftw3q' -- Found Fftw: /opt/cp2k-toolchain/install/fftw-3.3.11/include -- Checking for module 'libint2' -- Package 'libint2', required by 'virtual:world', not found -- Found Libint2: /opt/cp2k-toolchain/install/libint-v2.13.1-cp2k-lmax-5/include -- Looking for Fortran sgemm -- Looking for Fortran sgemm - found -- mctc-lib: Find installed package -- multicharge: Find installed package -- DFTD4: found version 4.2.0, using v4.2+ API -- toml-f: Find installed package -- s-dftd3: Find installed package -- DFTD4: found version 4.2.0, using v4.2+ API -- Found GSL: /opt/cp2k-toolchain/install/gsl-2.8/include (found version "2.8") -- Checking for one of the modules 'libxc>=3.0.0' -- Found LibXC: /opt/cp2k-toolchain/install/libxc-7.0.0/lib/libxc.a (Required is at least version "3.0.0") -- Found LibSPG: /opt/cp2k-toolchain/install/spglib-2.7.0/lib/libsymspg.a -- Found HDF5: hdf5-shared (found version "2.1.1") found components: C -- Found FFTW: /opt/cp2k-toolchain/install/fftw-3.3.11/include -- Looking for Fortran sgemm -- Looking for Fortran sgemm - not found -- Found BLAS: /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP_CUDA: -fopenmp (found version "4.5") -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") -- Checking for one of the modules 's-dftd3' -- Checking for one of the modules 'mctc-lib' -- Found DFTD3: /opt/cp2k-toolchain/install/tblite-0.6.0/lib/libs-dftd3.a -- Checking for one of the modules 'dftd4' -- Checking for one of the modules 'multicharge' -- Found DFTD4: /opt/cp2k-toolchain/install/tblite-0.6.0/lib/libdftd4.a -- Looking for Fortran cheev -- Looking for Fortran cheev - found -- Found LAPACK: /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so;-lm;-ldl -- Checking for one of the modules 'elpa;elpa_openmp;elpa-openmp-2019.05.001;elpa_openmp-2019.11.001;elpa_openmp-2020.05.001;elpa-2019.05.001;elpa-2019.11.001;elpa-2020.05.001' -- Found Elpa: /opt/cp2k-toolchain/install/elpa-2026.02.001/nvidia/lib/libelpa_openmp.so -- Checking for module 'libvdwxc>=0.5.0' -- Found libvdwxc, version 0.5.0 -- Checking for module 'fftw3' -- Found fftw3, version 3.3.11 -- Found LibVDWXC: vdwxc;fftw3 (Required is at least version "0.5.0") -- Setting build type to 'Release' as none was specified. -- Performing Test f2008-norm2 -- Performing Test f2008-norm2 - Success -- Performing Test f2008-block_construct -- Performing Test f2008-block_construct - Success -- Performing Test f2008-contiguous -- Performing Test f2008-contiguous - Success -- Performing Test f95-reshape-order-allocatable -- Performing Test f95-reshape-order-allocatable - Success -- FYPP preprocessor found. -- Adding libxs_jit.F from dependency libxs for compilation -------------------------------------------------------------------- - - - Summary of enabled dependencies - - - -------------------------------------------------------------------- - BLAS - vendor: OpenBLAS - include directories: /opt/cp2k-toolchain/install/openblas-0.3.33/include - libraries: /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so - LAPACK - include directories: /opt/cp2k-toolchain/install/openblas-0.3.33/include - libraries: /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so - MPI - include directories: /opt/cp2k-toolchain/install/mpich-5.0.1/include - libraries: /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpicxx.so;/opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpi.so - MPI_F08: ON - ScaLAPACK - vendor: auto - include directories: - libraries: /opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a - Hardware Acceleration: - CUDA: - GPU architecture number: 52 - GPU profiling enabled: - GPU accelerated modules - ELPA module: ON - GRID module: ON - DBM module: ON - PW module: ON - LibXC - version: 7.0.0 - include directories: /opt/cp2k-toolchain/install/libxc-7.0.0/include/ - libraries: /opt/cp2k-toolchain/install/libxc-7.0.0/lib/libxcf03.a;/opt/cp2k-toolchain/install/libxc-7.0.0/lib/libxc.a - HDF5 - version: 2.1.1 - include directories: /opt/cp2k-toolchain/install/hdf5-2.1.1/include - libraries: hdf5-shared - FFTW3 - include directories: /opt/cp2k-toolchain/install/fftw-3.3.11/include - libraries: /opt/cp2k-toolchain/install/fftw-3.3.11/lib/libfftw3.a - LIBXS - include directories: - libraries: - SpLA - include directories: /opt/cp2k-toolchain/install/SpLA-1.6.1-cuda/include;/opt/cp2k-toolchain/install/SpLA-1.6.1-cuda/include/spla - libraries: $;$;$;$;MPI::MPI_CXX;MPI::MPI_C;MPI::MPI_Fortran - SpLA GEMM offloading - DFTD4 - include directories : /opt/cp2k-toolchain/install/tblite-0.6.0/include;/opt/cp2k-toolchain/install/tblite-0.6.0/include/dftd4/GNU-13.3.0 - libraries : - TBLITE : - include directories : /opt/cp2k-toolchain/install/tblite-0.6.0/include;/opt/cp2k-toolchain/install/tblite-0.6.0/include/tblite/GNU-13.3.0 - tblite libraries : - SIRIUS - include directories: - libraries: - COSMA - include directories: /opt/cp2k-toolchain/install/COSMA-2.8.4/include - libraries: MPI::MPI_CXX;costa::costa;$;$;$<$:cosma::BLAS::blas>;$;$<$:Tiled-MM::Tiled-MM>;$<$:Tiled-MM::Tiled-MM>;$<$:semiprof::semiprof>;$<$:cosma::scalapack::scalapack> - Libint2 - include directories: /opt/cp2k-toolchain/install/libint-v2.13.1-cp2k-lmax-5/include - libraries: /opt/cp2k-toolchain/install/libint-v2.13.1-cp2k-lmax-5/lib/libint2.a - ELPA - include directories: /opt/cp2k-toolchain/install/elpa-2026.02.001/nvidia/include/elpa_openmp-2026.02.001 - libraries: /opt/cp2k-toolchain/install/elpa-2026.02.001/nvidia/lib/libelpa_openmp.so;cudart;cublasLt;cublas;/opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a;:libopenblas.a -------------------------------------------------------------------- - - - List of dependencies not included in this build - - - -------------------------------------------------------------------- - DeePMD - PEXSI - ACE (libpace) - Spglib - LibSMEAGOL - MiMiC - openPMD - DLA-Future - PLUMED - LibFCI - GauXC - Libvori - LibTorch - TREXIO - GreenX After building and installing CP2K the regtests can be run with the following command: /opt/cp2k/tests/do_regtest.py /opt/cp2k/bin psmp -- Configuring done (12.5s) -- Generating done (0.5s) -- Build files have been written to: /opt/cp2k/build Compiling CP2K ... failed. 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/opt/cp2k-toolchain/install/libxs-81914e7/include -isystem /opt/cp2k-toolchain/install/libxs-81914e7/include/libxs -isystem /opt/cp2k-toolchain/install/libxsmm-79033a7/include -isystem /opt/cp2k-toolchain/install/mpich-5.0.1/include -O3 -std=gnu11 -fPIE -g -fno-omit-frame-pointer -Wno-deprecated-declarations -Wno-vla-parameter -O3 -march=native -mtune=native -funroll-loops -fopenmp -fopenmp -MD -MT src/CMakeFiles/grid_miniapp.dir/offload/offload_mempool.c.o -MF src/CMakeFiles/grid_miniapp.dir/offload/offload_mempool.c.o.d -o src/CMakeFiles/grid_miniapp.dir/offload/offload_mempool.c.o -c /opt/cp2k/src/offload/offload_mempool.c [44/4163] /usr/bin/gcc -DLIBXSMM_DEFAULT_CONFIG -D__BLAS -D__LIBXS -D__LIBXSMM -D__OFFLOAD_CUDA -I/opt/cp2k-toolchain/install/libint-v2.13.1-cp2k-lmax-5/include -I/opt/cp2k/src -I/opt/cp2k/build/src -I/opt/cp2k/src/base -I/opt/cp2k/src/common -I/opt/cp2k/src/motion -I/opt/cp2k/src/dbm -I/opt/cp2k/build/src/mod_files -isystem 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-I/opt/cp2k-toolchain/install/libint-v2.13.1-cp2k-lmax-5/include -I/opt/cp2k/src -I/opt/cp2k/build/src -I/opt/cp2k/src/base -I/opt/cp2k/src/common -I/opt/cp2k/src/motion -I/opt/cp2k/src/dbm -I/opt/cp2k/build/src/mod_files -isystem /usr/local/cuda/targets/x86_64-linux/include -isystem /opt/cp2k-toolchain/install/openblas-0.3.33/include -isystem /opt/cp2k-toolchain/install/libxs-81914e7/include -isystem /opt/cp2k-toolchain/install/libxs-81914e7/include/libxs -isystem /opt/cp2k-toolchain/install/libxsmm-79033a7/include -isystem /opt/cp2k-toolchain/install/mpich-5.0.1/include -allow-unsupported-compiler -O3 -DNDEBUG -std=c++14 "--generate-code=arch=compute_52,code=[compute_52,sm_52]" -Xcompiler=-fPIE -fno-omit-frame-pointer -fopenmp -MD -MT src/CMakeFiles/grid_miniapp.dir/grid/gpu/grid_gpu_collocate.cu.o -MF src/CMakeFiles/grid_miniapp.dir/grid/gpu/grid_gpu_collocate.cu.o.d -x cu -c /opt/cp2k/src/grid/gpu/grid_gpu_collocate.cu -o src/CMakeFiles/grid_miniapp.dir/grid/gpu/grid_gpu_collocate.cu.o FAILED: src/CMakeFiles/grid_miniapp.dir/grid/gpu/grid_gpu_collocate.cu.o /usr/local/cuda/bin/nvcc -forward-unknown-to-host-compiler -DLIBXSMM_DEFAULT_CONFIG -D__BLAS -D__LIBXS -D__LIBXSMM -D__OFFLOAD_CUDA -I/opt/cp2k-toolchain/install/libint-v2.13.1-cp2k-lmax-5/include -I/opt/cp2k/src -I/opt/cp2k/build/src -I/opt/cp2k/src/base -I/opt/cp2k/src/common -I/opt/cp2k/src/motion -I/opt/cp2k/src/dbm -I/opt/cp2k/build/src/mod_files -isystem /usr/local/cuda/targets/x86_64-linux/include -isystem /opt/cp2k-toolchain/install/openblas-0.3.33/include -isystem /opt/cp2k-toolchain/install/libxs-81914e7/include -isystem /opt/cp2k-toolchain/install/libxs-81914e7/include/libxs -isystem /opt/cp2k-toolchain/install/libxsmm-79033a7/include -isystem /opt/cp2k-toolchain/install/mpich-5.0.1/include -allow-unsupported-compiler -O3 -DNDEBUG -std=c++14 "--generate-code=arch=compute_52,code=[compute_52,sm_52]" -Xcompiler=-fPIE -fno-omit-frame-pointer -fopenmp -MD -MT src/CMakeFiles/grid_miniapp.dir/grid/gpu/grid_gpu_collocate.cu.o -MF src/CMakeFiles/grid_miniapp.dir/grid/gpu/grid_gpu_collocate.cu.o.d -x cu -c /opt/cp2k/src/grid/gpu/grid_gpu_collocate.cu -o src/CMakeFiles/grid_miniapp.dir/grid/gpu/grid_gpu_collocate.cu.o nvcc warning : Support for offline compilation for architectures prior to '_75' will be removed in a future release (Use -Wno-deprecated-gpu-targets to suppress warning). /opt/cp2k/src/grid/gpu/grid_gpu_internal_header.h(222): error: no instance of overloaded function "atomicAdd" matches the argument list argument types are: (double *, const double) atomicAdd(&cab[idx(b) * n + idx(a)], value); ^ /usr/local/cuda/targets/x86_64-linux/include/sm_20_atomic_functions.hpp(82): note #3326-D: function "atomicAdd(float *, float)" does not match because argument #1 does not match parameter static __inline__ __attribute__((device)) float atomicAdd(float *address, float val) ^ /usr/local/cuda/targets/x86_64-linux/include/device_atomic_functions.hpp(224): note #3326-D: function "atomicAdd(unsigned long long *, unsigned long long)" does not match because argument #1 does not match parameter static __inline__ __attribute__((device)) unsigned long long int atomicAdd(unsigned long long int *address, unsigned long long int val) ^ /usr/local/cuda/targets/x86_64-linux/include/device_atomic_functions.hpp(110): note #3326-D: function "atomicAdd(unsigned int *, unsigned int)" does not match because argument #1 does not match parameter static __inline__ __attribute__((device)) unsigned int atomicAdd(unsigned int *address, unsigned int val) ^ /usr/local/cuda/targets/x86_64-linux/include/device_atomic_functions.hpp(105): note #3326-D: function "atomicAdd(int *, int)" does not match because argument #1 does not match parameter static __inline__ __attribute__((device)) int atomicAdd(int *address, int val) ^ detected during: instantiation of "void rocm_backend::prep_term(rocm_backend::orbital, rocm_backend::orbital, T, int, T *) [with T=double]" at line 33 of /opt/cp2k/src/grid/gpu/grid_gpu_prepare_pab.h instantiation of "void rocm_backend::prepare_pab_AB(rocm_backend::orbital, rocm_backend::orbital, T, int, T *) [with T=double]" at line 261 of /opt/cp2k/src/grid/gpu/grid_gpu_prepare_pab.h instantiation of "void rocm_backend::prepare_pab(grid_func, rocm_backend::orbital, rocm_backend::orbital, T, T, T, int, T *) [with T=double]" at line 74 of /opt/cp2k/src/grid/gpu/grid_gpu_collocate.cu instantiation of "void rocm_backend::block_to_cab(const rocm_backend::kernel_params &, const rocm_backend::smem_task &, T *) [with T=double, IS_FUNC_AB=true]" at line 110 of /opt/cp2k/src/grid/gpu/grid_gpu_collocate.cu instantiation of "void rocm_backend::calculate_coefficients(rocm_backend::kernel_params) [with T=double, IS_FUNC_AB=true]" at line 453 of /opt/cp2k/src/grid/gpu/grid_gpu_collocate.cu /opt/cp2k/src/grid/gpu/grid_gpu_collocate.cu(426): error: no instance of overloaded function "atomicAdd" matches the argument list argument types are: (double *, double) atomicAdd(dev_.ptr_dev[1] + ^ /usr/local/cuda/targets/x86_64-linux/include/sm_20_atomic_functions.hpp(82): note #3326-D: function "atomicAdd(float *, float)" does not match because argument #1 does not match parameter static __inline__ __attribute__((device)) float atomicAdd(float *address, float val) ^ /usr/local/cuda/targets/x86_64-linux/include/device_atomic_functions.hpp(224): note #3326-D: function "atomicAdd(unsigned long long *, unsigned long long)" does not match because argument #1 does not match parameter static __inline__ __attribute__((device)) unsigned long long int atomicAdd(unsigned long long int *address, unsigned long long int val) ^ /usr/local/cuda/targets/x86_64-linux/include/device_atomic_functions.hpp(110): note #3326-D: function "atomicAdd(unsigned int *, unsigned int)" does not match because argument #1 does not match parameter static __inline__ __attribute__((device)) unsigned int atomicAdd(unsigned int *address, unsigned int val) ^ /usr/local/cuda/targets/x86_64-linux/include/device_atomic_functions.hpp(105): note #3326-D: function "atomicAdd(int *, int)" does not match because argument #1 does not match parameter static __inline__ __attribute__((device)) int atomicAdd(int *address, int val) ^ detected during instantiation of "void rocm_backend::collocate_kernel(rocm_backend::kernel_params) [with T=double, T3=double3, distributed__=true, orthorhombic_=true]" at line 488 /opt/cp2k/src/grid/gpu/grid_gpu_collocate.cu(426): error: no instance of overloaded function "atomicAdd" matches the argument list argument types are: (double *, double) atomicAdd(dev_.ptr_dev[1] + ^ /usr/local/cuda/targets/x86_64-linux/include/sm_20_atomic_functions.hpp(82): note #3326-D: function "atomicAdd(float *, float)" does not match because argument #1 does not match parameter static __inline__ __attribute__((device)) float atomicAdd(float *address, float val) ^ /usr/local/cuda/targets/x86_64-linux/include/device_atomic_functions.hpp(224): note #3326-D: function "atomicAdd(unsigned long long *, unsigned long long)" does not match because argument #1 does not match parameter static __inline__ __attribute__((device)) unsigned long long int atomicAdd(unsigned long long int *address, unsigned long long int val) ^ /usr/local/cuda/targets/x86_64-linux/include/device_atomic_functions.hpp(110): note #3326-D: function "atomicAdd(unsigned int *, unsigned int)" does not match because argument #1 does not match parameter static __inline__ __attribute__((device)) unsigned int atomicAdd(unsigned int *address, unsigned int val) ^ /usr/local/cuda/targets/x86_64-linux/include/device_atomic_functions.hpp(105): note #3326-D: function "atomicAdd(int *, int)" does not match because argument #1 does not match parameter static __inline__ __attribute__((device)) int atomicAdd(int *address, int val) ^ detected during instantiation of "void rocm_backend::collocate_kernel(rocm_backend::kernel_params) [with T=double, T3=double3, distributed__=true, orthorhombic_=false]" at line 492 /opt/cp2k/src/grid/gpu/grid_gpu_collocate.cu(426): error: no instance of overloaded function "atomicAdd" matches the argument list argument types are: (double *, double) atomicAdd(dev_.ptr_dev[1] + ^ /usr/local/cuda/targets/x86_64-linux/include/sm_20_atomic_functions.hpp(82): note #3326-D: function "atomicAdd(float *, float)" does not match because argument #1 does not match parameter static __inline__ __attribute__((device)) float atomicAdd(float *address, float val) ^ /usr/local/cuda/targets/x86_64-linux/include/device_atomic_functions.hpp(224): note #3326-D: function "atomicAdd(unsigned long long *, unsigned long long)" does not match because argument #1 does not match parameter static __inline__ __attribute__((device)) unsigned long long int atomicAdd(unsigned long long int *address, unsigned long long int val) ^ /usr/local/cuda/targets/x86_64-linux/include/device_atomic_functions.hpp(110): note #3326-D: function "atomicAdd(unsigned int *, unsigned int)" does not match because argument #1 does not match parameter static __inline__ __attribute__((device)) unsigned int atomicAdd(unsigned int *address, unsigned int val) ^ /usr/local/cuda/targets/x86_64-linux/include/device_atomic_functions.hpp(105): note #3326-D: function "atomicAdd(int *, int)" does not match because argument #1 does not match parameter static __inline__ __attribute__((device)) int atomicAdd(int *address, int val) ^ detected during instantiation of "void rocm_backend::collocate_kernel(rocm_backend::kernel_params) [with T=double, T3=double3, distributed__=false, orthorhombic_=true]" at line 497 /opt/cp2k/src/grid/gpu/grid_gpu_collocate.cu(426): error: no instance of overloaded function "atomicAdd" matches the argument list argument types are: (double *, double) atomicAdd(dev_.ptr_dev[1] + ^ /usr/local/cuda/targets/x86_64-linux/include/sm_20_atomic_functions.hpp(82): note #3326-D: function "atomicAdd(float *, float)" does not match because argument #1 does not match parameter static __inline__ __attribute__((device)) float atomicAdd(float *address, float val) ^ /usr/local/cuda/targets/x86_64-linux/include/device_atomic_functions.hpp(224): note #3326-D: function "atomicAdd(unsigned long long *, unsigned long long)" does not match because argument #1 does not match parameter static __inline__ __attribute__((device)) unsigned long long int atomicAdd(unsigned long long int *address, unsigned long long int val) ^ /usr/local/cuda/targets/x86_64-linux/include/device_atomic_functions.hpp(110): note #3326-D: function "atomicAdd(unsigned int *, unsigned int)" does not match because argument #1 does not match parameter static __inline__ __attribute__((device)) unsigned int atomicAdd(unsigned int *address, unsigned int val) ^ /usr/local/cuda/targets/x86_64-linux/include/device_atomic_functions.hpp(105): note #3326-D: function "atomicAdd(int *, int)" does not match because argument #1 does not match parameter static __inline__ __attribute__((device)) int atomicAdd(int *address, int val) ^ detected during instantiation of "void rocm_backend::collocate_kernel(rocm_backend::kernel_params) [with T=double, T3=double3, distributed__=false, orthorhombic_=false]" at line 501 5 errors detected in the compilation of "/opt/cp2k/src/grid/gpu/grid_gpu_collocate.cu". [46/4163] /usr/local/cuda/bin/nvcc -forward-unknown-to-host-compiler -DLIBXSMM_DEFAULT_CONFIG -D__BLAS -D__LIBXS -D__LIBXSMM -D__OFFLOAD_CUDA -I/opt/cp2k-toolchain/install/libint-v2.13.1-cp2k-lmax-5/include -I/opt/cp2k/src -I/opt/cp2k/build/src -I/opt/cp2k/src/base -I/opt/cp2k/src/common -I/opt/cp2k/src/motion -I/opt/cp2k/src/dbm -I/opt/cp2k/build/src/mod_files -isystem /usr/local/cuda/targets/x86_64-linux/include -isystem /opt/cp2k-toolchain/install/openblas-0.3.33/include -isystem /opt/cp2k-toolchain/install/libxs-81914e7/include -isystem /opt/cp2k-toolchain/install/libxs-81914e7/include/libxs -isystem /opt/cp2k-toolchain/install/libxsmm-79033a7/include -isystem /opt/cp2k-toolchain/install/mpich-5.0.1/include -allow-unsupported-compiler -O3 -DNDEBUG -std=c++14 "--generate-code=arch=compute_52,code=[compute_52,sm_52]" -Xcompiler=-fPIE -fno-omit-frame-pointer -fopenmp -MD -MT src/CMakeFiles/grid_miniapp.dir/grid/gpu/grid_gpu_integrate.cu.o -MF src/CMakeFiles/grid_miniapp.dir/grid/gpu/grid_gpu_integrate.cu.o.d -x cu -c /opt/cp2k/src/grid/gpu/grid_gpu_integrate.cu -o src/CMakeFiles/grid_miniapp.dir/grid/gpu/grid_gpu_integrate.cu.o FAILED: src/CMakeFiles/grid_miniapp.dir/grid/gpu/grid_gpu_integrate.cu.o /usr/local/cuda/bin/nvcc -forward-unknown-to-host-compiler -DLIBXSMM_DEFAULT_CONFIG -D__BLAS -D__LIBXS -D__LIBXSMM -D__OFFLOAD_CUDA -I/opt/cp2k-toolchain/install/libint-v2.13.1-cp2k-lmax-5/include -I/opt/cp2k/src -I/opt/cp2k/build/src -I/opt/cp2k/src/base -I/opt/cp2k/src/common -I/opt/cp2k/src/motion -I/opt/cp2k/src/dbm -I/opt/cp2k/build/src/mod_files -isystem /usr/local/cuda/targets/x86_64-linux/include -isystem /opt/cp2k-toolchain/install/openblas-0.3.33/include -isystem /opt/cp2k-toolchain/install/libxs-81914e7/include -isystem /opt/cp2k-toolchain/install/libxs-81914e7/include/libxs -isystem /opt/cp2k-toolchain/install/libxsmm-79033a7/include -isystem /opt/cp2k-toolchain/install/mpich-5.0.1/include -allow-unsupported-compiler -O3 -DNDEBUG -std=c++14 "--generate-code=arch=compute_52,code=[compute_52,sm_52]" -Xcompiler=-fPIE -fno-omit-frame-pointer -fopenmp -MD -MT src/CMakeFiles/grid_miniapp.dir/grid/gpu/grid_gpu_integrate.cu.o -MF src/CMakeFiles/grid_miniapp.dir/grid/gpu/grid_gpu_integrate.cu.o.d -x cu -c /opt/cp2k/src/grid/gpu/grid_gpu_integrate.cu -o src/CMakeFiles/grid_miniapp.dir/grid/gpu/grid_gpu_integrate.cu.o nvcc warning : Support for offline compilation for architectures prior to '_75' will be removed in a future release (Use -Wno-deprecated-gpu-targets to suppress warning). /opt/cp2k/src/grid/gpu/grid_gpu_integrate.cu(296): error: no instance of overloaded function "atomicAdd" matches the argument list argument types are: (double *, double) atomicAdd(dev_.ptr_dev[5] + i, virial[i]); ^ /usr/local/cuda/targets/x86_64-linux/include/sm_20_atomic_functions.hpp(82): note #3326-D: function "atomicAdd(float *, float)" does not match because argument #1 does not match parameter static __inline__ __attribute__((device)) float atomicAdd(float *address, float val) ^ /usr/local/cuda/targets/x86_64-linux/include/device_atomic_functions.hpp(224): note #3326-D: function "atomicAdd(unsigned long long *, unsigned long long)" does not match because argument #1 does not match parameter static __inline__ __attribute__((device)) unsigned long long int atomicAdd(unsigned long long int *address, unsigned long long int val) ^ /usr/local/cuda/targets/x86_64-linux/include/device_atomic_functions.hpp(110): note #3326-D: function "atomicAdd(unsigned int *, unsigned int)" does not match because argument #1 does not match parameter static __inline__ __attribute__((device)) unsigned int atomicAdd(unsigned int *address, unsigned int val) ^ /usr/local/cuda/targets/x86_64-linux/include/device_atomic_functions.hpp(105): note #3326-D: function "atomicAdd(int *, int)" does not match because argument #1 does not match parameter static __inline__ __attribute__((device)) int atomicAdd(int *address, int val) ^ detected during instantiation of "void rocm_backend::compute_hab_v2(rocm_backend::kernel_params) [with T=double, T3=double3, COMPUTE_TAU=false, CALCULATE_FORCES=true]" at line 814 /opt/cp2k/src/grid/gpu/grid_gpu_integrate.cu(307): error: no instance of overloaded function "atomicAdd" matches the argument list argument types are: (double *, double) atomicAdd(forces_a + i, fa[i]); ^ /usr/local/cuda/targets/x86_64-linux/include/sm_20_atomic_functions.hpp(82): note #3326-D: function "atomicAdd(float *, float)" does not match because argument #1 does not match parameter static __inline__ __attribute__((device)) float atomicAdd(float *address, float val) ^ /usr/local/cuda/targets/x86_64-linux/include/device_atomic_functions.hpp(224): note #3326-D: function "atomicAdd(unsigned long long *, unsigned long long)" does not match because argument #1 does not match parameter static __inline__ __attribute__((device)) unsigned long long int atomicAdd(unsigned long long int *address, unsigned long long int val) ^ /usr/local/cuda/targets/x86_64-linux/include/device_atomic_functions.hpp(110): note #3326-D: function "atomicAdd(unsigned int *, unsigned int)" does not match because argument #1 does not match parameter static __inline__ __attribute__((device)) unsigned int atomicAdd(unsigned int *address, unsigned int val) ^ /usr/local/cuda/targets/x86_64-linux/include/device_atomic_functions.hpp(105): note #3326-D: function "atomicAdd(int *, int)" does not match because argument #1 does not match parameter static __inline__ __attribute__((device)) int atomicAdd(int *address, int val) ^ detected during instantiation of "void rocm_backend::compute_hab_v2(rocm_backend::kernel_params) [with T=double, T3=double3, COMPUTE_TAU=false, CALCULATE_FORCES=true]" at line 814 /opt/cp2k/src/grid/gpu/grid_gpu_integrate.cu(315): error: no instance of overloaded function "atomicAdd" matches the argument list argument types are: (double *, double) atomicAdd(forces_b + i, fb[i]); ^ /usr/local/cuda/targets/x86_64-linux/include/sm_20_atomic_functions.hpp(82): note #3326-D: function "atomicAdd(float *, float)" does not match because argument #1 does not match parameter static __inline__ __attribute__((device)) float atomicAdd(float *address, float val) ^ /usr/local/cuda/targets/x86_64-linux/include/device_atomic_functions.hpp(224): note #3326-D: function "atomicAdd(unsigned long long *, unsigned long long)" does not match because argument #1 does not match parameter static __inline__ __attribute__((device)) unsigned long long int atomicAdd(unsigned long long int *address, unsigned long long int val) ^ /usr/local/cuda/targets/x86_64-linux/include/device_atomic_functions.hpp(110): note #3326-D: function "atomicAdd(unsigned int *, unsigned int)" does not match because argument #1 does not match parameter static __inline__ __attribute__((device)) unsigned int atomicAdd(unsigned int *address, unsigned int val) ^ /usr/local/cuda/targets/x86_64-linux/include/device_atomic_functions.hpp(105): note #3326-D: function "atomicAdd(int *, int)" does not match because argument #1 does not match parameter static __inline__ __attribute__((device)) int atomicAdd(int *address, int val) ^ detected during instantiation of "void rocm_backend::compute_hab_v2(rocm_backend::kernel_params) [with T=double, T3=double3, COMPUTE_TAU=false, CALCULATE_FORCES=true]" at line 814 /opt/cp2k/src/grid/gpu/grid_gpu_integrate.cu(296): error: no instance of overloaded function "atomicAdd" matches the argument list argument types are: (double *, double) atomicAdd(dev_.ptr_dev[5] + i, virial[i]); ^ /usr/local/cuda/targets/x86_64-linux/include/sm_20_atomic_functions.hpp(82): note #3326-D: function "atomicAdd(float *, float)" does not match because argument #1 does not match parameter static __inline__ __attribute__((device)) float atomicAdd(float *address, float val) ^ /usr/local/cuda/targets/x86_64-linux/include/device_atomic_functions.hpp(224): note #3326-D: function "atomicAdd(unsigned long long *, unsigned long long)" does not match because argument #1 does not match parameter static __inline__ __attribute__((device)) unsigned long long int atomicAdd(unsigned long long int *address, unsigned long long int val) ^ /usr/local/cuda/targets/x86_64-linux/include/device_atomic_functions.hpp(110): note #3326-D: function "atomicAdd(unsigned int *, unsigned int)" does not match because argument #1 does not match parameter static __inline__ __attribute__((device)) unsigned int atomicAdd(unsigned int *address, unsigned int val) ^ /usr/local/cuda/targets/x86_64-linux/include/device_atomic_functions.hpp(105): note #3326-D: function "atomicAdd(int *, int)" does not match because argument #1 does not match parameter static __inline__ __attribute__((device)) int atomicAdd(int *address, int val) ^ detected during instantiation of "void rocm_backend::compute_hab_v2(rocm_backend::kernel_params) [with T=double, T3=double3, COMPUTE_TAU=true, CALCULATE_FORCES=true]" at line 821 /opt/cp2k/src/grid/gpu/grid_gpu_integrate.cu(307): error: no instance of overloaded function "atomicAdd" matches the argument list argument types are: (double *, double) atomicAdd(forces_a + i, fa[i]); ^ /usr/local/cuda/targets/x86_64-linux/include/sm_20_atomic_functions.hpp(82): note #3326-D: function "atomicAdd(float *, float)" does not match because argument #1 does not match parameter static __inline__ __attribute__((device)) float atomicAdd(float *address, float val) ^ /usr/local/cuda/targets/x86_64-linux/include/device_atomic_functions.hpp(224): note #3326-D: function "atomicAdd(unsigned long long *, unsigned long long)" does not match because argument #1 does not match parameter static __inline__ __attribute__((device)) unsigned long long int atomicAdd(unsigned long long int *address, unsigned long long int val) ^ /usr/local/cuda/targets/x86_64-linux/include/device_atomic_functions.hpp(110): note #3326-D: function "atomicAdd(unsigned int *, unsigned int)" does not match because argument #1 does not match parameter static __inline__ __attribute__((device)) unsigned int atomicAdd(unsigned int *address, unsigned int val) ^ /usr/local/cuda/targets/x86_64-linux/include/device_atomic_functions.hpp(105): note #3326-D: function "atomicAdd(int *, int)" does not match because argument #1 does not match parameter static __inline__ __attribute__((device)) int atomicAdd(int *address, int val) ^ detected during instantiation of "void rocm_backend::compute_hab_v2(rocm_backend::kernel_params) [with T=double, T3=double3, COMPUTE_TAU=true, CALCULATE_FORCES=true]" at line 821 /opt/cp2k/src/grid/gpu/grid_gpu_integrate.cu(315): error: no instance of overloaded function "atomicAdd" matches the argument list argument types are: (double *, double) atomicAdd(forces_b + i, fb[i]); ^ /usr/local/cuda/targets/x86_64-linux/include/sm_20_atomic_functions.hpp(82): note #3326-D: function "atomicAdd(float *, float)" does not match because argument #1 does not match parameter static __inline__ __attribute__((device)) float atomicAdd(float *address, float val) ^ /usr/local/cuda/targets/x86_64-linux/include/device_atomic_functions.hpp(224): note #3326-D: function "atomicAdd(unsigned long long *, unsigned long long)" does not match because argument #1 does not match parameter static __inline__ __attribute__((device)) unsigned long long int atomicAdd(unsigned long long int *address, unsigned long long int val) ^ /usr/local/cuda/targets/x86_64-linux/include/device_atomic_functions.hpp(110): note #3326-D: function "atomicAdd(unsigned int *, unsigned int)" does not match because argument #1 does not match parameter static __inline__ __attribute__((device)) unsigned int atomicAdd(unsigned int *address, unsigned int val) ^ /usr/local/cuda/targets/x86_64-linux/include/device_atomic_functions.hpp(105): note #3326-D: function "atomicAdd(int *, int)" does not match because argument #1 does not match parameter static __inline__ __attribute__((device)) int atomicAdd(int *address, int val) ^ detected during instantiation of "void rocm_backend::compute_hab_v2(rocm_backend::kernel_params) [with T=double, T3=double3, COMPUTE_TAU=true, CALCULATE_FORCES=true]" at line 821 /opt/cp2k/src/grid/gpu/grid_gpu_integrate.cu(296): error: no instance of overloaded function "atomicAdd" matches the argument list argument types are: (double *, double) atomicAdd(dev_.ptr_dev[5] + i, virial[i]); ^ /usr/local/cuda/targets/x86_64-linux/include/sm_20_atomic_functions.hpp(82): note #3326-D: function "atomicAdd(float *, float)" does not match because argument #1 does not match parameter static __inline__ __attribute__((device)) float atomicAdd(float *address, float val) ^ /usr/local/cuda/targets/x86_64-linux/include/device_atomic_functions.hpp(224): note #3326-D: function "atomicAdd(unsigned long long *, unsigned long long)" does not match because argument #1 does not match parameter static __inline__ __attribute__((device)) unsigned long long int atomicAdd(unsigned long long int *address, unsigned long long int val) ^ /usr/local/cuda/targets/x86_64-linux/include/device_atomic_functions.hpp(110): note #3326-D: function "atomicAdd(unsigned int *, unsigned int)" does not match because argument #1 does not match parameter static __inline__ __attribute__((device)) unsigned int atomicAdd(unsigned int *address, unsigned int val) ^ /usr/local/cuda/targets/x86_64-linux/include/device_atomic_functions.hpp(105): note #3326-D: function "atomicAdd(int *, int)" does not match because argument #1 does not match parameter static __inline__ __attribute__((device)) int atomicAdd(int *address, int val) ^ detected during instantiation of "void rocm_backend::compute_hab_v2(rocm_backend::kernel_params) [with T=double, T3=double3, COMPUTE_TAU=true, CALCULATE_FORCES=false]" at line 827 /opt/cp2k/src/grid/gpu/grid_gpu_integrate.cu(307): error: no instance of overloaded function "atomicAdd" matches the argument list argument types are: (double *, double) atomicAdd(forces_a + i, fa[i]); ^ /usr/local/cuda/targets/x86_64-linux/include/sm_20_atomic_functions.hpp(82): note #3326-D: function "atomicAdd(float *, float)" does not match because argument #1 does not match parameter static __inline__ __attribute__((device)) float atomicAdd(float *address, float val) ^ /usr/local/cuda/targets/x86_64-linux/include/device_atomic_functions.hpp(224): note #3326-D: function "atomicAdd(unsigned long long *, unsigned long long)" does not match because argument #1 does not match parameter static __inline__ __attribute__((device)) unsigned long long int atomicAdd(unsigned long long int *address, unsigned long long int val) ^ /usr/local/cuda/targets/x86_64-linux/include/device_atomic_functions.hpp(110): note #3326-D: function "atomicAdd(unsigned int *, unsigned int)" does not match because argument #1 does not match parameter static __inline__ __attribute__((device)) unsigned int atomicAdd(unsigned int *address, unsigned int val) ^ /usr/local/cuda/targets/x86_64-linux/include/device_atomic_functions.hpp(105): note #3326-D: function "atomicAdd(int *, int)" does not match because argument #1 does not match parameter static __inline__ __attribute__((device)) int atomicAdd(int *address, int val) ^ detected during instantiation of "void rocm_backend::compute_hab_v2(rocm_backend::kernel_params) [with T=double, T3=double3, COMPUTE_TAU=true, CALCULATE_FORCES=false]" at line 827 /opt/cp2k/src/grid/gpu/grid_gpu_integrate.cu(315): error: no instance of overloaded function "atomicAdd" matches the argument list argument types are: (double *, double) atomicAdd(forces_b + i, fb[i]); ^ /usr/local/cuda/targets/x86_64-linux/include/sm_20_atomic_functions.hpp(82): note #3326-D: function "atomicAdd(float *, float)" does not match because argument #1 does not match parameter static __inline__ __attribute__((device)) float atomicAdd(float *address, float val) ^ /usr/local/cuda/targets/x86_64-linux/include/device_atomic_functions.hpp(224): note #3326-D: function "atomicAdd(unsigned long long *, unsigned long long)" does not match because argument #1 does not match parameter static __inline__ __attribute__((device)) unsigned long long int atomicAdd(unsigned long long int *address, unsigned long long int val) ^ /usr/local/cuda/targets/x86_64-linux/include/device_atomic_functions.hpp(110): note #3326-D: function "atomicAdd(unsigned int *, unsigned int)" does not match because argument #1 does not match parameter static __inline__ __attribute__((device)) unsigned int atomicAdd(unsigned int *address, unsigned int val) ^ /usr/local/cuda/targets/x86_64-linux/include/device_atomic_functions.hpp(105): note #3326-D: function "atomicAdd(int *, int)" does not match because argument #1 does not match parameter static __inline__ __attribute__((device)) int atomicAdd(int *address, int val) ^ detected during instantiation of "void rocm_backend::compute_hab_v2(rocm_backend::kernel_params) [with T=double, T3=double3, COMPUTE_TAU=true, CALCULATE_FORCES=false]" at line 827 9 errors detected in the compilation of "/opt/cp2k/src/grid/gpu/grid_gpu_integrate.cu". [47/4163] /usr/bin/gcc -DLIBXSMM_DEFAULT_CONFIG -D__BLAS -D__LIBXS -D__LIBXSMM -D__OFFLOAD_CUDA -I/opt/cp2k-toolchain/install/libint-v2.13.1-cp2k-lmax-5/include -I/opt/cp2k/src -I/opt/cp2k/build/src -I/opt/cp2k/src/base -I/opt/cp2k/src/common -I/opt/cp2k/src/motion -I/opt/cp2k/src/dbm -I/opt/cp2k/build/src/mod_files -isystem /usr/local/cuda/targets/x86_64-linux/include -isystem /opt/cp2k-toolchain/install/openblas-0.3.33/include -isystem /opt/cp2k-toolchain/install/libxs-81914e7/include -isystem /opt/cp2k-toolchain/install/libxs-81914e7/include/libxs -isystem /opt/cp2k-toolchain/install/libxsmm-79033a7/include -isystem /opt/cp2k-toolchain/install/mpich-5.0.1/include -O3 -std=gnu11 -fPIE -g -fno-omit-frame-pointer -Wno-deprecated-declarations -Wno-vla-parameter -O3 -march=native -mtune=native -funroll-loops -fopenmp -fopenmp -MD -MT src/CMakeFiles/grid_unittest.dir/grid/dgemm/grid_dgemm_coefficients.c.o -MF src/CMakeFiles/grid_unittest.dir/grid/dgemm/grid_dgemm_coefficients.c.o.d -o 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Summary: Compilation failed Status: FAILED The command '/bin/sh -c ./build_cp2k.sh toolchain_cuda_V100 psmp' returned a non-zero code: 1 Pushing image of last succesful step f2648170fc61... done. EndDate: 2026-06-16 07:37:45+00:00