StartDate: 2026-06-06 06:42:49+00:00 CpuId: 12x Intel Xeon W 2000 / D-2100 (Skylake / Cascade Lake) {Skylake}, 14nm GpuId: 1x Tesla V100-SXM2-16GB CommitSHA: e0f0c179264e9b32184eb80bae544c589135706a CommitTime: 2026-06-06 00:14:32 +0200 CommitAuthor: SY Wang CommitSubject: Adjust regtests and ignore tblite SCC mixer residual for OT/LS_SCF (#5357) #################### Building Image cp2k-perf-cuda-volta #################### Dockerfile: /tools/docker/Dockerfile.test_performance_cuda_V100 Build-Path: / Build-Args: GIT_COMMIT_SHA=e0f0c179264e9b32184eb80bae544c589135706a 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 420.4MB 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 2cd52cbb1ebe: Waiting 6e8af4fd0a07: Waiting 15a17189b2df: Waiting 02cb0e091e33: Waiting 9c3d619183d2: Waiting 7f7602a82106: Waiting 5a2aba542b08: Waiting 6cb9b761b877: Waiting 32f112e3802c: Verifying Checksum 32f112e3802c: Download complete 644e9b203583: Verifying Checksum 644e9b203583: Download complete 2cd52cbb1ebe: Verifying Checksum 2cd52cbb1ebe: Download complete 6e8af4fd0a07: Verifying Checksum 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 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/ ---> 4f245c47dcf3 Step 11/46 : COPY ./tools/toolchain/install_cp2k_toolchain.sh . ---> d128d341e179 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 963bfdd53cd3 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 1156) Installing one of the packages requires CMake but CMake is not found in system, so a new copy of CMake will be installed first. With --dry-run option, this script concludes with a report. The setup, toolchain env and conf files are written to ./install. System specifications: -j = 6 --target-cpu = native --gpu-ver = V100 --mpi-mode = mpich --math-mode = openblas --enable-tsan = __FALSE__ --enable-cuda = __TRUE__ --enable-hip = __FALSE__ --enable-opencl = __FALSE__ --enable-cray = __FALSE__ List of effective settings after resolving package conflicts: --with-gcc = __SYSTEM__ --with-intel = __DONTUSE__ --with-amd = __DONTUSE__ --with-cmake = __INSTALL__ --with-ninja = __DONTUSE__ --with-mpich = __INSTALL__ --with-openmpi = __DONTUSE__ --with-intelmpi = __DONTUSE__ --with-mkl = __DONTUSE__ --with-acml = __SYSTEM__ --with-openblas = __INSTALL__ --with-fftw = __INSTALL__ --with-libint = __INSTALL__ --with-libxc = __INSTALL__ --with-gauxc = __DONTUSE__ --with-libxsmm = __INSTALL__ --with-libxs = __INSTALL__ --with-libxstream = __DONTUSE__ --with-cosma = __INSTALL__ --with-scalapack = __INSTALL__ --with-elpa = __INSTALL__ --with-dbcsr = __INSTALL__ --with-cusolvermp = __DONTUSE__ --with-plumed = __DONTUSE__ --with-spfft = __INSTALL__ --with-spla = __INSTALL__ --with-gsl = __INSTALL__ --with-spglib = __INSTALL__ --with-hdf5 = __INSTALL__ --with-libvdwxc = __INSTALL__ --with-sirius = __INSTALL__ --with-libvori = __INSTALL__ --with-libtorch = __DONTUSE__ --with-deepmd = __DONTUSE__ --with-ace = __DONTUSE__ --with-dftd4 = __DONTUSE__ --with-tblite = __INSTALL__ --with-pugixml = __INSTALL__ --with-libsmeagol = __DONTUSE__ --with-fmt = __INSTALL__ --with-trexio = __DONTUSE__ --with-libfci = __DONTUSE__ --with-greenx = __DONTUSE__ --with-gmp = __DONTUSE__ --with-mcl = __DONTUSE__ ---> Removed intermediate container 963bfdd53cd3 ---> 402ba325a68e Step 13/46 : COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/ ---> 0c07c4f0b1a3 Step 14/46 : RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build ---> Running in 0d25dffeebcc ==================== 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 6.00 seconds. Step ninja took 0.00 seconds. ---> Removed intermediate container 0d25dffeebcc ---> d815866fb921 Step 15/46 : COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/ ---> 868b8766f0e6 Step 16/46 : RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build ---> Running in 22f924207229 ==================== 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 675.00 seconds. ---> Removed intermediate container 22f924207229 ---> 93a55446ec73 Step 17/46 : COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/ ---> a3695b83062e Step 18/46 : RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build ---> Running in 89436632456c ==================== 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 339.00 seconds. Step gmp took 0.00 seconds. ---> Removed intermediate container 89436632456c ---> 8b06ad363e9e Step 19/46 : COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/ ---> b8f658c91591 Step 20/46 : RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build ---> Running in ce1c8c60f68b ==================== 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 191.00 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 591.00 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 410.00 seconds. Step greenx took 0.00 seconds. ---> Removed intermediate container ce1c8c60f68b ---> f65e3fa3613f Step 21/46 : COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/ ---> e53d15e37a9d Step 22/46 : RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build ---> Running in 730af7c3a4e1 ==================== Installing Libxsmm ==================== wget --quiet https://www.cp2k.org/static/downloads/libxsmm-0cea22fdc34ec54bc59ffb47a43cb3e28b26d3e0.tar.gz -O libxsmm-0cea22fdc34ec54bc59ffb47a43cb3e28b26d3e0.tar.gz wget --quiet https://github.com/libxsmm/libxsmm/archive/0cea22fdc34ec54bc59ffb47a43cb3e28b26d3e0.tar.gz -O libxsmm-0cea22fdc34ec54bc59ffb47a43cb3e28b26d3e0.tar.gz libxsmm-0cea22fdc34ec54bc59ffb47a43cb3e28b26d3e0.tar.gz: OK Checksum of 0cea22fdc34ec54bc59ffb47a43cb3e28b26d3e0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libxsmm-0cea22fdc34ec54bc59ffb47a43cb3e28b26d3e0 Step libxsmm took 28.00 seconds. ==================== Installing LIBXS ==================== wget --quiet https://www.cp2k.org/static/downloads/libxs-ab416130f8c9f7edb8c1bf3d3abaf402f61d0fe0.tar.gz -O libxs-ab416130f8c9f7edb8c1bf3d3abaf402f61d0fe0.tar.gz wget --quiet https://github.com/hfp/libxs/archive/ab416130f8c9f7edb8c1bf3d3abaf402f61d0fe0.tar.gz -O libxs-ab416130f8c9f7edb8c1bf3d3abaf402f61d0fe0.tar.gz libxs-ab416130f8c9f7edb8c1bf3d3abaf402f61d0fe0.tar.gz: OK Checksum of ab416130f8c9f7edb8c1bf3d3abaf402f61d0fe0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libxs-ab416130f8c9f7edb8c1bf3d3abaf402f61d0fe0 Step libxs took 13.00 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 43.00 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 68.00 seconds. ---> Removed intermediate container 730af7c3a4e1 ---> 8c4165d9a06d Step 23/46 : COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/ ---> abbd5e6eea56 Step 24/46 : RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build ---> Running in e145a7cd5226 ==================== 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 851.00 seconds. ---> Removed intermediate container e145a7cd5226 ---> e9b4c2754d97 Step 25/46 : COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/ ---> 3478cf16e32f Step 26/46 : RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build ---> Running in 23c5a3173b09 ==================== 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 82.00 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 23c5a3173b09 ---> 86ad45d78f07 Step 27/46 : COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ ---> d730213a31c1 Step 28/46 : RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build ---> Running in 1405c2ad9812 ==================== 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 148.00 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 15.00 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 25.00 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 1405c2ad9812 ---> 752924ecb107 Step 29/46 : COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ ---> 55de1f9a0532 Step 30/46 : RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build ---> Running in e8e16d120bf6 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 44.00 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 26.00 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 27.00 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 482.00 seconds. Step libfci took 0.00 seconds. Step trexio took 0.00 seconds. Step MCL took 0.00 seconds. ---> Removed intermediate container e8e16d120bf6 ---> a9087b2dc9d6 Step 31/46 : COPY ./tools/toolchain/scripts/stage9/ ./scripts/stage9/ ---> 8700af2694d7 Step 32/46 : RUN ./scripts/stage9/install_stage9.sh && rm -rf ./build ---> Running in a62b26149251 ==================== Installing DBCSR ==================== wget --quiet https://www.cp2k.org/static/downloads/dbcsr-0df59460c6cb1e8069080f1ce9caf0d382b8d0ef.tar.gz -O dbcsr-0df59460c6cb1e8069080f1ce9caf0d382b8d0ef.tar.gz wget --quiet https://github.com/cp2k/dbcsr/archive/0df59460c6cb1e8069080f1ce9caf0d382b8d0ef.tar.gz -O dbcsr-0df59460c6cb1e8069080f1ce9caf0d382b8d0ef.tar.gz dbcsr-0df59460c6cb1e8069080f1ce9caf0d382b8d0ef.tar.gz: OK Checksum of 0df59460c6cb1e8069080f1ce9caf0d382b8d0ef.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/dbcsr-0df59460c6cb1e8069080f1ce9caf0d382b8d0ef Step DBCSR took 214.00 seconds. ---> Removed intermediate container a62b26149251 ---> fa8223b451cc Step 33/46 : WORKDIR /opt/cp2k ---> Running in b57960ba1f03 ---> Removed intermediate container b57960ba1f03 ---> 7be0c09689d3 Step 34/46 : COPY ./src ./src ---> 08ec1dc331fa Step 35/46 : COPY ./data ./data ---> ef68e0c4d0a8 Step 36/46 : COPY ./tools/build_utils ./tools/build_utils ---> 21c909b70034 Step 37/46 : COPY ./cmake ./cmake ---> 3676f5ce8e2a Step 38/46 : COPY ./CMakeLists.txt . ---> 10ef9b3a083e Step 39/46 : COPY ./tools/docker/scripts/build_cp2k.sh . ---> 9c2025226b65 Step 40/46 : RUN ./build_cp2k.sh toolchain_cuda_V100 psmp ---> Running in f5ae60864a68 ==================== 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") -- Checking for module 'libxs-shared' -- Found libxs-shared, version 0.0.0 -- Found LIBXS: /opt/cp2k-toolchain/install/libxs-ab416130f8c9f7edb8c1bf3d3abaf402f61d0fe0/include -- Found LIBXSMM: /opt/cp2k-toolchain/install/libxsmm-0cea22fdc34ec54bc59ffb47a43cb3e28b26d3e0/include -- 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 -- 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. -------------------------------------------------------------------- - - - 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: /opt/cp2k-toolchain/install/libxs-ab416130f8c9f7edb8c1bf3d3abaf402f61d0fe0/include - libraries: /opt/cp2k-toolchain/install/libxs-ab416130f8c9f7edb8c1bf3d3abaf402f61d0fe0/lib/libxs.so - 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 (13.4s) -- Generating done (0.6s) -- Build files have been written to: /opt/cp2k/build Compiling CP2K ... failed. [1/4152] /usr/bin/gcc -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-ab416130f8c9f7edb8c1bf3d3abaf402f61d0fe0/include -isystem /opt/cp2k-toolchain/install/libxsmm-0cea22fdc34ec54bc59ffb47a43cb3e28b26d3e0/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/dbm_miniapp.dir/offload/offload_library.c.o -MF src/CMakeFiles/dbm_miniapp.dir/offload/offload_library.c.o.d -o 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/opt/cp2k-toolchain/install/libxs-ab416130f8c9f7edb8c1bf3d3abaf402f61d0fe0/include -isystem /opt/cp2k-toolchain/install/libxsmm-0cea22fdc34ec54bc59ffb47a43cb3e28b26d3e0/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 -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-ab416130f8c9f7edb8c1bf3d3abaf402f61d0fe0/include -isystem /opt/cp2k-toolchain/install/libxsmm-0cea22fdc34ec54bc59ffb47a43cb3e28b26d3e0/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". [45/4152] /usr/bin/gcc -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-ab416130f8c9f7edb8c1bf3d3abaf402f61d0fe0/include -isystem /opt/cp2k-toolchain/install/libxsmm-0cea22fdc34ec54bc59ffb47a43cb3e28b26d3e0/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_tensor_local.c.o -MF src/CMakeFiles/grid_unittest.dir/grid/dgemm/grid_dgemm_tensor_local.c.o.d -o src/CMakeFiles/grid_unittest.dir/grid/dgemm/grid_dgemm_tensor_local.c.o -c /opt/cp2k/src/grid/dgemm/grid_dgemm_tensor_local.c [46/4152] /usr/local/cuda/bin/nvcc -forward-unknown-to-host-compiler -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-ab416130f8c9f7edb8c1bf3d3abaf402f61d0fe0/include -isystem /opt/cp2k-toolchain/install/libxsmm-0cea22fdc34ec54bc59ffb47a43cb3e28b26d3e0/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 -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-ab416130f8c9f7edb8c1bf3d3abaf402f61d0fe0/include -isystem /opt/cp2k-toolchain/install/libxsmm-0cea22fdc34ec54bc59ffb47a43cb3e28b26d3e0/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(689): warning #69-D: integer conversion resulted in truncation val += __shfl_down_sync(0xffffffffffffffff, val, offset); ^ detected during instantiation of "void rocm_backend::integrate_kernel(rocm_backend::kernel_params) [with T=double, T3=double3, distributed__=true, orthorhombic_=true, lbatch=10]" at line 767 Remark: The warnings can be suppressed with "-diag-suppress " /opt/cp2k/src/grid/gpu/grid_gpu_integrate.cu(689): warning #69-D: integer conversion resulted in truncation val += __shfl_down_sync(0xffffffffffffffff, val, offset); ^ detected during instantiation of "void rocm_backend::integrate_kernel(rocm_backend::kernel_params) [with T=double, T3=double3, distributed__=true, orthorhombic_=false, lbatch=10]" at line 771 /opt/cp2k/src/grid/gpu/grid_gpu_integrate.cu(689): warning #69-D: integer conversion resulted in truncation val += __shfl_down_sync(0xffffffffffffffff, val, offset); ^ detected during instantiation of "void rocm_backend::integrate_kernel(rocm_backend::kernel_params) [with T=double, T3=double3, distributed__=false, orthorhombic_=true, lbatch=10]" at line 777 /opt/cp2k/src/grid/gpu/grid_gpu_integrate.cu(689): warning #69-D: integer conversion resulted in truncation val += __shfl_down_sync(0xffffffffffffffff, val, offset); ^ detected during instantiation of "void rocm_backend::integrate_kernel(rocm_backend::kernel_params) [with T=double, T3=double3, distributed__=false, orthorhombic_=false, lbatch=10]" at line 781 /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 818 /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 818 /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 818 /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 825 /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 825 /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 825 /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 831 /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 831 /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 831 9 errors detected in the compilation of "/opt/cp2k/src/grid/gpu/grid_gpu_integrate.cu". [47/4152] /usr/bin/gcc -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-ab416130f8c9f7edb8c1bf3d3abaf402f61d0fe0/include -isystem /opt/cp2k-toolchain/install/libxsmm-0cea22fdc34ec54bc59ffb47a43cb3e28b26d3e0/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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-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-ab416130f8c9f7edb8c1bf3d3abaf402f61d0fe0/include -isystem /opt/cp2k-toolchain/install/libxsmm-0cea22fdc34ec54bc59ffb47a43cb3e28b26d3e0/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 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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 9c2025226b65... done. EndDate: 2026-06-06 08:03:06+00:00