StartDate: 2026-06-17 10:06:55+00:00 CpuId: 24x Intel Xeon W 2000 / D-2100 (Skylake / Cascade Lake) {Skylake}, 14nm GpuId: 1x Tesla P4 CommitSHA: 9ca34697db2ebb6305462e6856aa6c1bb4721204 CommitTime: 2026-06-17 11:56:47 +0200 CommitAuthor: SY Wang CommitSubject: Improve CP2K CMake package metadata exports (#5400) #################### Building Image cp2k-cuda-pascal #################### Dockerfile: /tools/docker/Dockerfile.test_cuda_P100 Build-Path: / Build-Args: GIT_COMMIT_SHA=9ca34697db2ebb6305462e6856aa6c1bb4721204 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 02cb0e091e33: Waiting 9c3d619183d2: Waiting 7f7602a82106: Waiting 5a2aba542b08: Waiting 6cb9b761b877: Waiting 2cd52cbb1ebe: Waiting 6e8af4fd0a07: Waiting 15a17189b2df: Waiting 644e9b203583: Verifying Checksum 644e9b203583: Download complete 2cd52cbb1ebe: Verifying Checksum 2cd52cbb1ebe: Download complete 32f112e3802c: Verifying Checksum 32f112e3802c: Download complete 6e8af4fd0a07: Download complete 02cb0e091e33: Download complete 9c3d619183d2: Download complete 7f7602a82106: Verifying Checksum 7f7602a82106: Download complete 02559cd4bc8d: Verifying Checksum 02559cd4bc8d: Download complete 6cb9b761b877: Verifying Checksum 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 ---> dd198ffaee8d Step 3/46 : ENV LD_LIBRARY_PATH /usr/local/cuda/lib64 ---> Using cache ---> 73ef028ad9fa Step 4/46 : ENV CUDA_CACHE_DISABLE 1 ---> Using cache ---> b2ee83e57131 Step 5/46 : RUN apt-get update -qq && apt-get install -qq --no-install-recommends gfortran && rm -rf /var/lib/apt/lists/* ---> Using cache ---> b474d38d2b9a Step 6/46 : WORKDIR /opt/cp2k-toolchain ---> Using cache ---> 25b5402f6955 Step 7/46 : COPY ./tools/toolchain/install_requirements*.sh ./ ---> Using cache ---> bf209d8b5f58 Step 8/46 : RUN ./install_requirements.sh ubuntu ---> Using cache ---> dc112dbc942d Step 9/46 : RUN mkdir scripts ---> Using cache ---> db17cf9a8974 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/ ---> 428e15b05133 Step 11/46 : COPY ./tools/toolchain/install_cp2k_toolchain.sh . ---> 70463fac6760 Step 12/46 : RUN ./install_cp2k_toolchain.sh --with-mpich=install --mpi-mode=mpich --enable-cuda=yes --with-sirius=install --gpu-ver=P100 --dry-run ---> Running in 3522f3134c53 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=P100 --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 = 12 --target-cpu = native --gpu-ver = P100 --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 3522f3134c53 ---> cf3ef07c3a42 Step 13/46 : COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/ ---> d8b9f7d91240 Step 14/46 : RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build ---> Running in 31bc60b390bc ==================== 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 1.00 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 6.00 seconds. Step ninja took 0.00 seconds. ---> Removed intermediate container 31bc60b390bc ---> 896fb41b409b Step 15/46 : COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/ ---> 82ec7620edce Step 16/46 : RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build ---> Running in 68ab59251d9d ==================== 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 485.00 seconds. ---> Removed intermediate container 68ab59251d9d ---> 5d0f699c25ae Step 17/46 : COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/ ---> 4b897433647a Step 18/46 : RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build ---> Running in c9380ebe6498 ==================== 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 243.00 seconds. Step gmp took 0.00 seconds. ---> Removed intermediate container c9380ebe6498 ---> 744057bd5ea4 Step 19/46 : COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/ ---> 66b58627c5a1 Step 20/46 : RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build ---> Running in f1760270697b ==================== 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 150.00 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 339.00 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 387.00 seconds. Step greenx took 0.00 seconds. ---> Removed intermediate container f1760270697b ---> bf6f7a3e390a Step 21/46 : COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/ ---> 72cc8c69aea7 Step 22/46 : RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build ---> Running in d9802da11ea5 ==================== 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 16.00 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 29.00 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 67.00 seconds. ---> Removed intermediate container d9802da11ea5 ---> d3aa36af6ef8 Step 23/46 : COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/ ---> 4b0fc6126378 Step 24/46 : RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build ---> Running in e081e0de6767 ==================== 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 333.00 seconds. ---> Removed intermediate container e081e0de6767 ---> 6d1e4196a377 Step 25/46 : COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/ ---> 968b19706661 Step 26/46 : RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build ---> Running in e14f97356a2c ==================== 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 74.00 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 e14f97356a2c ---> 73696012e7f2 Step 27/46 : COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ ---> a1ed1372f972 Step 28/46 : RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build ---> Running in f84d0f43f6a4 ==================== 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 107.00 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 16.00 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 22.00 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 9.00 seconds. ---> Removed intermediate container f84d0f43f6a4 ---> f7ef7fce953f Step 29/46 : COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ ---> 33a13e5fbdb9 Step 30/46 : RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build ---> Running in 6f7a77d1b49c 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 39.00 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 9.00 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 20.00 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 23.00 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 368.00 seconds. Step libfci took 0.00 seconds. Step trexio took 0.00 seconds. Step MCL took 0.00 seconds. ---> Removed intermediate container 6f7a77d1b49c ---> 7485d357bccc Step 31/46 : COPY ./tools/toolchain/scripts/stage9/ ./scripts/stage9/ ---> 31de693e7132 Step 32/46 : RUN ./scripts/stage9/install_stage9.sh && rm -rf ./build ---> Running in 42cd8418394c ==================== 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 152.00 seconds. ---> Removed intermediate container 42cd8418394c ---> f2b69c336764 Step 33/46 : WORKDIR /opt/cp2k ---> Running in c4a8426fbd75 ---> Removed intermediate container c4a8426fbd75 ---> 5c72bf125db6 Step 34/46 : COPY ./src ./src ---> 58ddfbee7ea5 Step 35/46 : COPY ./data ./data ---> 459d97508393 Step 36/46 : COPY ./tools/build_utils ./tools/build_utils ---> d56a104e4307 Step 37/46 : COPY ./cmake ./cmake ---> 50ad0e71295a Step 38/46 : COPY ./CMakeLists.txt . ---> c2e16d685f8f Step 39/46 : COPY ./tools/docker/scripts/build_cp2k.sh . ---> fc1ed119bafb Step 40/46 : RUN ./build_cp2k.sh toolchain_cuda_P100 psmp ---> Running in b0643824d2e3 ==================== 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 (14.8s) -- Generating done (0.6s) -- Build files have been written to: /opt/cp2k/build Compiling CP2K ... failed. 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-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_miniapp.dir/grid/dgemm/grid_dgemm_integrate.c.o -MF src/CMakeFiles/grid_miniapp.dir/grid/dgemm/grid_dgemm_integrate.c.o.d -o src/CMakeFiles/grid_miniapp.dir/grid/dgemm/grid_dgemm_integrate.c.o -c /opt/cp2k/src/grid/dgemm/grid_dgemm_integrate.c [39/4163] /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_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 [40/4163] /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_miniapp.dir/grid/ref/grid_ref_task_list.c.o -MF src/CMakeFiles/grid_miniapp.dir/grid/ref/grid_ref_task_list.c.o.d -o src/CMakeFiles/grid_miniapp.dir/grid/ref/grid_ref_task_list.c.o -c /opt/cp2k/src/grid/ref/grid_ref_task_list.c [41/4163] /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/grid_task_list.c.o -MF src/CMakeFiles/grid_unittest.dir/grid/grid_task_list.c.o.d -o 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src/CMakeFiles/grid_miniapp.dir/grid/cpu/grid_cpu_task_list.c.o -MF src/CMakeFiles/grid_miniapp.dir/grid/cpu/grid_cpu_task_list.c.o.d -o src/CMakeFiles/grid_miniapp.dir/grid/cpu/grid_cpu_task_list.c.o -c /opt/cp2k/src/grid/cpu/grid_cpu_task_list.c [43/4163] /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_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". [44/4163] /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/dbm_miniapp.dir/dbm/dbm_multiply_gpu_kernel.cu.o -MF src/CMakeFiles/dbm_miniapp.dir/dbm/dbm_multiply_gpu_kernel.cu.o.d -x cu -c /opt/cp2k/src/dbm/dbm_multiply_gpu_kernel.cu -o src/CMakeFiles/dbm_miniapp.dir/dbm/dbm_multiply_gpu_kernel.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). [45/4163] /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". [46/4163] /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/ref/grid_ref_prepare_pab.c.o -MF src/CMakeFiles/grid_unittest.dir/grid/ref/grid_ref_prepare_pab.c.o.d -o 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/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_unittest.dir/grid/gpu/grid_gpu_collocate.cu.o -MF src/CMakeFiles/grid_unittest.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_unittest.dir/grid/gpu/grid_gpu_collocate.cu.o FAILED: src/CMakeFiles/grid_unittest.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_unittest.dir/grid/gpu/grid_gpu_collocate.cu.o -MF src/CMakeFiles/grid_unittest.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_unittest.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". [59/4163] /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/ref/grid_ref_collocate.c.o -MF src/CMakeFiles/grid_unittest.dir/grid/ref/grid_ref_collocate.c.o.d -o 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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 -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_context.cu.o -MF src/CMakeFiles/grid_miniapp.dir/grid/gpu/grid_gpu_context.cu.o.d -x cu -c /opt/cp2k/src/grid/gpu/grid_gpu_context.cu -o src/CMakeFiles/grid_miniapp.dir/grid/gpu/grid_gpu_context.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). [64/4163] /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_prepare_pab.c.o -MF src/CMakeFiles/grid_unittest.dir/grid/dgemm/grid_dgemm_prepare_pab.c.o.d -o 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/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/grid/cpu/grid_cpu_collocate.c.o -MF src/CMakeFiles/grid_miniapp.dir/grid/cpu/grid_cpu_collocate.c.o.d -o src/CMakeFiles/grid_miniapp.dir/grid/cpu/grid_cpu_collocate.c.o -c /opt/cp2k/src/grid/cpu/grid_cpu_collocate.c [68/4163] /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/cpu/grid_cpu_collocate.c.o -MF src/CMakeFiles/grid_unittest.dir/grid/cpu/grid_cpu_collocate.c.o.d -o src/CMakeFiles/grid_unittest.dir/grid/cpu/grid_cpu_collocate.c.o -c /opt/cp2k/src/grid/cpu/grid_cpu_collocate.c ninja: build stopped: subcommand failed. Summary: Compilation failed Status: FAILED The command '/bin/sh -c ./build_cp2k.sh toolchain_cuda_P100 psmp' returned a non-zero code: 1 Pushing image of last succesful step fc1ed119bafb... done. EndDate: 2026-06-17 11:03:58+00:00