StartDate: 2026-01-22 06:06:36+00:00 CpuId: 12x Intel Xeon W 2000 / D-2100 (Skylake / Cascade Lake) {Skylake}, 14nm GpuId: 1x Tesla V100-SXM2-16GB CommitSHA: 8ebf9ad0d01d381c7161cb6b885973306c68eb7e CommitTime: 2026-01-21 13:33:40 +0100 CommitAuthor: Hans Pabst CommitSubject: ELPA: introduced ELPA_ONE_STAGE and revised ELPA_QR/UNSAFE #################### Building Image cp2k-perf-cuda-volta #################### Dockerfile: /tools/docker/Dockerfile.test_performance_cuda_V100 Build-Path: / Build-Args: GIT_COMMIT_SHA=8ebf9ad0d01d381c7161cb6b885973306c68eb7e 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 408.9MB Step 1/46 : FROM nvidia/cuda:12.9.1-devel-ubuntu24.04 12.9.1-devel-ubuntu24.04: Pulling from nvidia/cuda 32f112e3802c: Pulling fs layer 644e9b203583: Pulling fs layer 02559cd4bc8d: Pulling fs layer 2cd52cbb1ebe: Pulling fs layer 6e8af4fd0a07: Pulling fs layer 15a17189b2df: Pulling fs layer 02cb0e091e33: Pulling fs layer 9c3d619183d2: Pulling fs layer 7f7602a82106: Pulling fs layer 5a2aba542b08: Pulling fs layer 6cb9b761b877: Pulling fs layer 15a17189b2df: Waiting 02cb0e091e33: Waiting 9c3d619183d2: Waiting 7f7602a82106: Waiting 5a2aba542b08: Waiting 6cb9b761b877: Waiting 2cd52cbb1ebe: Waiting 6e8af4fd0a07: Waiting 644e9b203583: Verifying Checksum 644e9b203583: Download complete 32f112e3802c: Verifying Checksum 32f112e3802c: Download complete 2cd52cbb1ebe: Download complete 6e8af4fd0a07: Verifying Checksum 6e8af4fd0a07: Download complete 02cb0e091e33: Verifying Checksum 02cb0e091e33: Download complete 9c3d619183d2: Verifying Checksum 9c3d619183d2: Download complete 02559cd4bc8d: Verifying Checksum 02559cd4bc8d: Download complete 7f7602a82106: 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 ---> 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 ---> 852ff7058318 Step 8/46 : RUN ./install_requirements.sh ubuntu ---> Using cache ---> 3cc2e0ec6ea3 Step 9/46 : RUN mkdir scripts ---> Using cache ---> 9264fff48632 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 ./scripts/ ---> Using cache ---> 94eaf24213f0 Step 11/46 : COPY ./tools/toolchain/install_cp2k_toolchain.sh . ---> Using cache ---> 7e5ef29eeea0 Step 12/46 : RUN ./install_cp2k_toolchain.sh --with-mpich=install --mpi-mode=mpich --enable-cuda=yes --gpu-ver=V100 --dry-run ---> Using cache ---> 4940ae3b8d72 Step 13/46 : COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/ ---> Using cache ---> a858e4ab62d2 Step 14/46 : RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build ---> Using cache ---> 5c91d3ddd6af Step 15/46 : COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/ ---> Using cache ---> 32c866fb1eff Step 16/46 : RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build ---> Using cache ---> af4360843d07 Step 17/46 : COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/ ---> Using cache ---> 5e21943864dc Step 18/46 : RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build ---> Using cache ---> e091f4e500d7 Step 19/46 : COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/ ---> Using cache ---> 3ca31197d770 Step 20/46 : RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build ---> Using cache ---> b02123867e9c Step 21/46 : COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/ ---> Using cache ---> aa847f70d99a Step 22/46 : RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build ---> Using cache ---> ccffc891edaa Step 23/46 : COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/ ---> f4df8da25fae Step 24/46 : RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build ---> Running in 89ba4a4fecc1 ==================== Installing ELPA ==================== wget --quiet https://www.cp2k.org/static/downloads/elpa-2025.06.002.tar.gz -O elpa-2025.06.002.tar.gz elpa-2025.06.002.tar.gz: OK Checksum of elpa-2025.06.002.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/elpa-2025.06.002/cpu Installing from scratch into /opt/cp2k-toolchain/install/elpa-2025.06.002/nvidia F90 USE [libelpa_openmp_private_la] ../src/GPU/CUDA/mod_nccl.F90 F90 USE [libelpa_openmp_private_la] ../src/GPU/ROCm/mod_hip.F90 F90 USE [libelpa_openmp_private_la] ../src/GPU/ROCm/mod_rocsolver.F90 F90 USE [libelpa_openmp_private_la] ../src/GPU/ROCm/mod_rccl.F90 F90 USE [libelpa_openmp_private_la] ../src/GPU/OpenMP/mod_openmp_offload.F90 F90 USE [libelpa_openmp_private_la] ../src/GPU/OpenMP/mod_openmp_offload_solver.F90 F90 USE [libelpa_openmp_private_la] ../src/GPU/SYCL/mod_sycl.F90 F90 USE [libelpa_openmp_private_la] ../src/GPU/SYCL/mod_syclsolver.F90 F90 USE [libelpa_openmp_private_la] ../src/GPU/SYCL/mod_oneccl.F90 F90 USE [libelpa_openmp_private_la] ../src/elpa2/GPU/interface_c_gpu_kernel.F90 F90 USE [libelpa_openmp_private_la] ../src/elpa2/GPU/CUDA/interface_c_cuda_kernel.F90 F90 USE [libelpa_openmp_private_la] ../src/elpa2/GPU/ROCm/interface_c_hip_kernel.F90 F90 USE [libelpa_openmp_private_la] ../src/elpa2/qr/qr_utils.F90 F90 USE [libelpa_openmp_private_la] ../src/elpa2/qr/elpa_qrkernels.F90 F90 USE [libelpa_openmp_private_la] ../src/elpa2/GPU/SYCL/interface_c_sycl_kernel.F90 F90 USE [libelpa_openmp_private_la] ../src/elpa2/qr/elpa_pdlarfb.F90 F90 USE [libelpa_openmp_private_la] ../src/elpa2/qr/elpa_pdgeqrf.F90 F90 USE [libelpa_openmp_private_la] ../src/solve_tridi/mod_local_to_global.F90 F90 USE [libelpa_openmp_private_la] ../src/solve_tridi/mod_global_product.F90 F90 USE [libelpa_openmp_private_la] ../src/solve_tridi/mod_global_gather.F90 F90 USE [libelpa_openmp_private_la] ../src/solve_tridi/mod_resort_ev.F90 F90 USE [libelpa_openmp_private_la] ../src/solve_tridi/mod_transform_columns.F90 F90 USE [libelpa_openmp_private_la] ../src/solve_tridi/mod_check_monotony.F90 F90 USE [libelpa_openmp_private_la] ../src/solve_tridi/mod_add_tmp.F90 F90 USE [libelpa_openmp_private_la] ../src/solve_tridi/mod_merge_systems.F90 F90 USE [libelpa_openmp_private_la] ../src/solve_tridi/mod_merge_recursive.F90 F90 USE [libelpa_openmp_private_la] ../src/solve_tridi/mod_solve_tridi.F90 F90 USE [libelpa_openmp_private_la] ../src/invert_trm/GPU/mod_invert_trm_gpu.F90 F90 USE [libelpa_openmp_private_la] ../src/invert_trm/GPU/CUDA/mod_invert_trm_cuda.F90 F90 USE [libelpa_openmp_private_la] ../src/invert_trm/GPU/ROCm/mod_invert_trm_hip.F90 F90 USE [libelpa_openmp_private_la] ../src/invert_trm/GPU/SYCL/mod_invert_trm_sycl.F90 F90 USE [libelpa_openmp_private_la] ../src/cholesky/mod_elpa_cholesky.F90 F90 USE [libelpa_openmp_private_la] ../src/cholesky/GPU/mod_cholesky_gpu.F90 F90 USE [libelpa_openmp_private_la] ../src/cholesky/GPU/CUDA/mod_cholesky_cuda.F90 F90 USE [libelpa_openmp_private_la] ../src/cholesky/GPU/ROCm/mod_cholesky_hip.F90 F90 USE [libelpa_openmp_private_la] ../src/cholesky/GPU/SYCL/mod_cholesky_sycl.F90 F90 USE [libelpa_openmp_private_la] ../src/invert_trm/mod_elpa_invert_trm.F90 F90 USE [libelpa_openmp_private_la] ../src/multiply_a_b/mod_elpa_hermitian_multiply.F90 F90 USE [libelpa_openmp_private_la] ../src/multiply_a_b/mod_elpa_pxgemm_multiply.F90 F90 USE [libelpa_openmp_private_la] ../src/multiply_a_b/mod_elpa_pxgemm_transpose.F90 F90 USE [libelpa_openmp_private_la] ../src/multiply_a_b/mod_elpa_pxgemm_helpers.F90 F90 USE [libelpa_openmp_private_la] ../src/multiply_a_b/GPU/mod_multiply_a_b_gpu.F90 F90 USE [libelpa_openmp_private_la] ../src/multiply_a_b/GPU/mod_pxgemm_multiply_gpu.F90 F90 USE [libelpa_openmp_private_la] ../src/multiply_a_b/GPU/OpenMP/mod_multiply_a_b_openmp_offload.F90 F90 USE [libelpa_openmp_private_la] ../src/ftimings/ftimings.F90 F90 USE [libelpa_openmp_private_la] ../src/ftimings/ftimings_type.F90 F90 USE [libelpa_openmp_private_la] ../src/ftimings/ftimings_value.F90 F90 USE [libelpatest_openmp_la] ../test/shared/tests_variable_definitions.F90 F90 USE [libelpatest_openmp_la] ../test/shared/mod_tests_scalapack_interfaces.F90 F90 USE [libelpatest_openmp_la] ../test/shared/mod_tests_blas_interfaces.F90 F90 USE [libelpatest_openmp_la] ../test/shared/test_util.F90 F90 USE [libelpatest_openmp_la] ../test/shared/test_read_input_parameters.F90 F90 USE [libelpatest_openmp_la] ../test/shared/test_check_correctness.F90 F90 USE [libelpatest_openmp_la] ../test/shared/test_blacs_infrastructure.F90 F90 USE [libelpatest_openmp_la] ../test/shared/test_setup_mpi.F90 F90 USE [libelpatest_openmp_la] ../test/shared/test_prepare_matrix.F90 F90 USE [libelpatest_openmp_la] ../test/shared/test_analytic.F90 F90 USE [libelpatest_openmp_la] ../test/shared/GPU/test_gpu_vendor_agnostic_layer.F90 F90 USE [libelpatest_openmp_la] ../test/shared/test_output_type.F90 F90 USE [libelpatest_openmp_la] ../test/shared/GPU/CUDA/test_cuda.F90 F90 MOD [libelpatest_openmp_la] ../test/shared/tests_variable_definitions.F90 F90 MOD [libelpatest_openmp_la] ../test/shared/mod_tests_scalapack_interfaces.F90 F90 MOD [libelpatest_openmp_la] ../test/shared/mod_tests_blas_interfaces.F90 F90 MOD [libelpatest_openmp_la] ../test/shared/test_util.F90 F90 MOD [libelpatest_openmp_la] ../test/shared/test_read_input_parameters.F90 F90 MOD [libelpatest_openmp_la] ../test/shared/test_check_correctness.F90 F90 MOD [libelpatest_openmp_la] ../test/shared/test_setup_mpi.F90 F90 MOD [libelpatest_openmp_la] ../test/shared/test_blacs_infrastructure.F90 F90 MOD [libelpatest_openmp_la] ../test/shared/test_prepare_matrix.F90 F90 MOD [libelpatest_openmp_la] ../test/shared/test_analytic.F90 F90 MOD [libelpatest_openmp_la] ../test/shared/GPU/test_gpu_vendor_agnostic_layer.F90 F90 MOD [libelpatest_openmp_la] ../test/shared/test_output_type.F90 F90 MOD [libelpatest_openmp_la] ../test/shared/GPU/CUDA/test_cuda.F90 F90 DEPS /opt/cp2k-toolchain/build/elpa-2025.06.002/build_nvidia/.fortran_dependencies/dependencies.mk PPFC src/helpers/libelpa_openmp_private_la-aligned_mem.lo CC src/elpa_index.lo CC src/helpers/check_thread_affinity.lo CC src/elpa_c_interface.lo CC src/ftimings/highwater_mark.lo CC src/ftimings/resident_set_size.lo NVCC="../manual_cpp nvcc" /bin/bash ./libtool --mode=compile --tag=CC ../nvcc_wrap -std=c++14 -allow-unsupported-compiler -arch sm_70 -O2 --extended-lambda -I/usr/local/cuda/include -Wl,--allow-multiple-definition -Wl,--enable-new-dtags -L/opt/cp2k-toolchain/install/openblas-0.3.30/lib -Wl,-rpath,/opt/cp2k-toolchain/install/openblas-0.3.30/lib -L/opt/cp2k-toolchain/install/scalapack-2.2.2/lib -Wl,-rpath,/opt/cp2k-toolchain/install/scalapack-2.2.2/lib -lstdc++ -L/usr/local/cuda/lib64 -I./ -I../ -c ../src/GPU/CUDA/elpa_index_nvidia_gpu.cu -o src/GPU/CUDA/elpa_index_nvidia_gpu.lo CC src/ftimings/time.lo NVCC="../manual_cpp nvcc" /bin/bash ./libtool --mode=compile --tag=CC ../nvcc_wrap -std=c++14 -allow-unsupported-compiler -arch sm_70 -O2 --extended-lambda -I/usr/local/cuda/include -Wl,--allow-multiple-definition -Wl,--enable-new-dtags -L/opt/cp2k-toolchain/install/openblas-0.3.30/lib -Wl,-rpath,/opt/cp2k-toolchain/install/openblas-0.3.30/lib -L/opt/cp2k-toolchain/install/scalapack-2.2.2/lib -Wl,-rpath,/opt/cp2k-toolchain/install/scalapack-2.2.2/lib -lstdc++ -L/usr/local/cuda/lib64 -I./ -I../ -c ../src/GPU/CUDA/elpa_explicit_name_nvidia_gpu.cu -o src/GPU/CUDA/elpa_explicit_name_nvidia_gpu.lo CC src/ftimings/virtual_memory.lo NVCC="../manual_cpp nvcc" /bin/bash ./libtool --mode=compile --tag=CC ../nvcc_wrap -std=c++14 -allow-unsupported-compiler -arch sm_70 -O2 --extended-lambda -I/usr/local/cuda/include -Wl,--allow-multiple-definition -Wl,--enable-new-dtags -L/opt/cp2k-toolchain/install/openblas-0.3.30/lib -Wl,-rpath,/opt/cp2k-toolchain/install/openblas-0.3.30/lib -L/opt/cp2k-toolchain/install/scalapack-2.2.2/lib -Wl,-rpath,/opt/cp2k-toolchain/install/scalapack-2.2.2/lib -lstdc++ -L/usr/local/cuda/lib64 -I./ -I../ -c ../src/GPU/CUDA/cudaFunctions.cu -o src/GPU/CUDA/cudaFunctions.lo CC src/ftimings/papi.lo libtool: compile: ../nvcc_wrap -std=c++14 -allow-unsupported-compiler -arch sm_70 -O2 --extended-lambda -I/usr/local/cuda/include -Wl,--allow-multiple-definition -Wl,--enable-new-dtags -L/opt/cp2k-toolchain/install/openblas-0.3.30/lib -Wl,-rpath,/opt/cp2k-toolchain/install/openblas-0.3.30/lib -L/opt/cp2k-toolchain/install/scalapack-2.2.2/lib -Wl,-rpath,/opt/cp2k-toolchain/install/scalapack-2.2.2/lib -lstdc++ -L/usr/local/cuda/lib64 -I./ -I../ -c ../src/GPU/CUDA/elpa_index_nvidia_gpu.cu -fPIC -DPIC -o src/GPU/CUDA/.libs/elpa_index_nvidia_gpu.o libtool: compile: ../nvcc_wrap -std=c++14 -allow-unsupported-compiler -arch sm_70 -O2 --extended-lambda -I/usr/local/cuda/include -Wl,--allow-multiple-definition -Wl,--enable-new-dtags -L/opt/cp2k-toolchain/install/openblas-0.3.30/lib -Wl,-rpath,/opt/cp2k-toolchain/install/openblas-0.3.30/lib -L/opt/cp2k-toolchain/install/scalapack-2.2.2/lib -Wl,-rpath,/opt/cp2k-toolchain/install/scalapack-2.2.2/lib -lstdc++ -L/usr/local/cuda/lib64 -I./ -I../ -c ../src/GPU/CUDA/elpa_explicit_name_nvidia_gpu.cu -fPIC -DPIC -o src/GPU/CUDA/.libs/elpa_explicit_name_nvidia_gpu.o libtool: compile: ../nvcc_wrap -std=c++14 -allow-unsupported-compiler -arch sm_70 -O2 --extended-lambda -I/usr/local/cuda/include -Wl,--allow-multiple-definition -Wl,--enable-new-dtags -L/opt/cp2k-toolchain/install/openblas-0.3.30/lib -Wl,-rpath,/opt/cp2k-toolchain/install/openblas-0.3.30/lib -L/opt/cp2k-toolchain/install/scalapack-2.2.2/lib -Wl,-rpath,/opt/cp2k-toolchain/install/scalapack-2.2.2/lib -lstdc++ -L/usr/local/cuda/lib64 -I./ -I../ -c ../src/GPU/CUDA/cudaFunctions.cu -fPIC -DPIC -o src/GPU/CUDA/.libs/cudaFunctions.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). 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). 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). ../src/elpa_index.c: In function 'elpa_float_string_to_value': ../src/elpa_index.c:730:37: warning: format '%lf' expects argument of type 'double *', but argument 3 has type 'float *' [-Wformat=] 730 | int ret = sscanf(string, "%lf", &val); | ~~^ ~~~~ | | | | | float * | double * | %f ../src/elpa_index.c: In function 'load_float_line': ../src/elpa_index.c:1910:38: warning: format '%lg' expects argument of type 'double *', but argument 4 has type 'float *' [-Wformat=] 1910 | sscanf(line, "%s = " SCANF_SPEC "\n", s, &n); \ | ^~~~~~~ ~~ | | | float * ../src/elpa_index.h:64:9: note: in expansion of macro 'IMPLEMENT_LOAD_LINE' 64 | X(float, "%g", "%lg", NAN) \ | ^ ../src/elpa_index.c:1924:1: note: in expansion of macro 'FOR_ALL_TYPES' 1924 | FOR_ALL_TYPES(IMPLEMENT_LOAD_LINE) | ^~~~~~~~~~~~~ NVCC="../manual_cpp nvcc" /bin/bash ./libtool --mode=compile --tag=CC ../nvcc_wrap -std=c++14 -allow-unsupported-compiler -arch sm_70 -O2 --extended-lambda -I/usr/local/cuda/include -Wl,--allow-multiple-definition -Wl,--enable-new-dtags -L/opt/cp2k-toolchain/install/openblas-0.3.30/lib -Wl,-rpath,/opt/cp2k-toolchain/install/openblas-0.3.30/lib -L/opt/cp2k-toolchain/install/scalapack-2.2.2/lib -Wl,-rpath,/opt/cp2k-toolchain/install/scalapack-2.2.2/lib -lstdc++ -L/usr/local/cuda/lib64 -I./ -I../ -c ../src/GPU/CUDA/cuUtils.cu -o src/GPU/CUDA/cuUtils.lo NVCC="../manual_cpp nvcc" /bin/bash ./libtool --mode=compile --tag=CC ../nvcc_wrap -std=c++14 -allow-unsupported-compiler -arch sm_70 -O2 --extended-lambda -I/usr/local/cuda/include -Wl,--allow-multiple-definition -Wl,--enable-new-dtags -L/opt/cp2k-toolchain/install/openblas-0.3.30/lib -Wl,-rpath,/opt/cp2k-toolchain/install/openblas-0.3.30/lib -L/opt/cp2k-toolchain/install/scalapack-2.2.2/lib -Wl,-rpath,/opt/cp2k-toolchain/install/scalapack-2.2.2/lib -lstdc++ -L/usr/local/cuda/lib64 -I./ -I../ -c ../src/cholesky/GPU/CUDA/elpa_cholesky_cuda.cu -o src/cholesky/GPU/CUDA/elpa_cholesky_cuda.lo 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). 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). NVCC="../manual_cpp nvcc" /bin/bash ./libtool --mode=compile --tag=CC ../nvcc_wrap -std=c++14 -allow-unsupported-compiler -arch sm_70 -O2 --extended-lambda -I/usr/local/cuda/include -Wl,--allow-multiple-definition -Wl,--enable-new-dtags -L/opt/cp2k-toolchain/install/openblas-0.3.30/lib -Wl,-rpath,/opt/cp2k-toolchain/install/openblas-0.3.30/lib -L/opt/cp2k-toolchain/install/scalapack-2.2.2/lib -Wl,-rpath,/opt/cp2k-toolchain/install/scalapack-2.2.2/lib -lstdc++ -L/usr/local/cuda/lib64 -I./ -I../ -c ../src/invert_trm/GPU/CUDA/elpa_invert_trm_cuda.cu -o src/invert_trm/GPU/CUDA/elpa_invert_trm_cuda.lo libtool: compile: ../nvcc_wrap -std=c++14 -allow-unsupported-compiler -arch sm_70 -O2 --extended-lambda -I/usr/local/cuda/include -Wl,--allow-multiple-definition -Wl,--enable-new-dtags -L/opt/cp2k-toolchain/install/openblas-0.3.30/lib -Wl,-rpath,/opt/cp2k-toolchain/install/openblas-0.3.30/lib -L/opt/cp2k-toolchain/install/scalapack-2.2.2/lib -Wl,-rpath,/opt/cp2k-toolchain/install/scalapack-2.2.2/lib -lstdc++ -L/usr/local/cuda/lib64 -I./ -I../ -c ../src/GPU/CUDA/cuUtils.cu -fPIC -DPIC -o src/GPU/CUDA/.libs/cuUtils.o NVCC="../manual_cpp nvcc" /bin/bash ./libtool --mode=compile --tag=CC ../nvcc_wrap -std=c++14 -allow-unsupported-compiler -arch sm_70 -O2 --extended-lambda -I/usr/local/cuda/include -Wl,--allow-multiple-definition -Wl,--enable-new-dtags -L/opt/cp2k-toolchain/install/openblas-0.3.30/lib -Wl,-rpath,/opt/cp2k-toolchain/install/openblas-0.3.30/lib -L/opt/cp2k-toolchain/install/scalapack-2.2.2/lib -Wl,-rpath,/opt/cp2k-toolchain/install/scalapack-2.2.2/lib -lstdc++ -L/usr/local/cuda/lib64 -I./ -I../ -c ../src/elpa1/GPU/CUDA/tridiag_cuda.cu -o src/elpa1/GPU/CUDA/tridiag_cuda.lo NVCC="../manual_cpp nvcc" /bin/bash ./libtool --mode=compile --tag=CC ../nvcc_wrap -std=c++14 -allow-unsupported-compiler -arch sm_70 -O2 --extended-lambda -I/usr/local/cuda/include -Wl,--allow-multiple-definition -Wl,--enable-new-dtags -L/opt/cp2k-toolchain/install/openblas-0.3.30/lib -Wl,-rpath,/opt/cp2k-toolchain/install/openblas-0.3.30/lib -L/opt/cp2k-toolchain/install/scalapack-2.2.2/lib -Wl,-rpath,/opt/cp2k-toolchain/install/scalapack-2.2.2/lib -lstdc++ -L/usr/local/cuda/lib64 -I./ -I../ -c ../src/elpa1/GPU/CUDA/trans_ev_cuda.cu -o src/elpa1/GPU/CUDA/trans_ev_cuda.lo NVCC="../manual_cpp nvcc" /bin/bash ./libtool --mode=compile --tag=CC ../nvcc_wrap -std=c++14 -allow-unsupported-compiler -arch sm_70 -O2 --extended-lambda -I/usr/local/cuda/include -Wl,--allow-multiple-definition -Wl,--enable-new-dtags -L/opt/cp2k-toolchain/install/openblas-0.3.30/lib -Wl,-rpath,/opt/cp2k-toolchain/install/openblas-0.3.30/lib -L/opt/cp2k-toolchain/install/scalapack-2.2.2/lib -Wl,-rpath,/opt/cp2k-toolchain/install/scalapack-2.2.2/lib -lstdc++ -L/usr/local/cuda/lib64 -I./ -I../ -c ../src/elpa1/GPU/CUDA/elpa1_cuda.cu -o src/elpa1/GPU/CUDA/elpa1_cuda.lo NVCC="../manual_cpp nvcc" /bin/bash ./libtool --mode=compile --tag=CC ../nvcc_wrap -std=c++14 -allow-unsupported-compiler -arch sm_70 -O2 --extended-lambda -I/usr/local/cuda/include -Wl,--allow-multiple-definition -Wl,--enable-new-dtags -L/opt/cp2k-toolchain/install/openblas-0.3.30/lib -Wl,-rpath,/opt/cp2k-toolchain/install/openblas-0.3.30/lib -L/opt/cp2k-toolchain/install/scalapack-2.2.2/lib -Wl,-rpath,/opt/cp2k-toolchain/install/scalapack-2.2.2/lib -lstdc++ -L/usr/local/cuda/lib64 -I./ -I../ -c ../src/elpa2/GPU/CUDA/ev_tridi_band_nvidia_gpu_real.cu -o src/elpa2/GPU/CUDA/ev_tridi_band_nvidia_gpu_real.lo NVCC="../manual_cpp nvcc" /bin/bash ./libtool --mode=compile --tag=CC ../nvcc_wrap -std=c++14 -allow-unsupported-compiler -arch sm_70 -O2 --extended-lambda -I/usr/local/cuda/include -Wl,--allow-multiple-definition -Wl,--enable-new-dtags -L/opt/cp2k-toolchain/install/openblas-0.3.30/lib -Wl,-rpath,/opt/cp2k-toolchain/install/openblas-0.3.30/lib -L/opt/cp2k-toolchain/install/scalapack-2.2.2/lib -Wl,-rpath,/opt/cp2k-toolchain/install/scalapack-2.2.2/lib -lstdc++ -L/usr/local/cuda/lib64 -I./ -I../ -c ../src/elpa2/GPU/CUDA/ev_tridi_band_nvidia_gpu_complex.cu -o src/elpa2/GPU/CUDA/ev_tridi_band_nvidia_gpu_complex.lo 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). libtool: compile: ../nvcc_wrap -std=c++14 -allow-unsupported-compiler -arch sm_70 -O2 --extended-lambda -I/usr/local/cuda/include -Wl,--allow-multiple-definition -Wl,--enable-new-dtags -L/opt/cp2k-toolchain/install/openblas-0.3.30/lib -Wl,-rpath,/opt/cp2k-toolchain/install/openblas-0.3.30/lib -L/opt/cp2k-toolchain/install/scalapack-2.2.2/lib -Wl,-rpath,/opt/cp2k-toolchain/install/scalapack-2.2.2/lib -lstdc++ -L/usr/local/cuda/lib64 -I./ -I../ -c ../src/cholesky/GPU/CUDA/elpa_cholesky_cuda.cu -fPIC -DPIC -o src/cholesky/GPU/CUDA/.libs/elpa_cholesky_cuda.o libtool: compile: ../nvcc_wrap -std=c++14 -allow-unsupported-compiler -arch sm_70 -O2 --extended-lambda -I/usr/local/cuda/include -Wl,--allow-multiple-definition -Wl,--enable-new-dtags -L/opt/cp2k-toolchain/install/openblas-0.3.30/lib -Wl,-rpath,/opt/cp2k-toolchain/install/openblas-0.3.30/lib -L/opt/cp2k-toolchain/install/scalapack-2.2.2/lib -Wl,-rpath,/opt/cp2k-toolchain/install/scalapack-2.2.2/lib -lstdc++ -L/usr/local/cuda/lib64 -I./ -I../ -c ../src/invert_trm/GPU/CUDA/elpa_invert_trm_cuda.cu -fPIC -DPIC -o src/invert_trm/GPU/CUDA/.libs/elpa_invert_trm_cuda.o libtool: compile: ../nvcc_wrap -std=c++14 -allow-unsupported-compiler -arch sm_70 -O2 --extended-lambda -I/usr/local/cuda/include -Wl,--allow-multiple-definition -Wl,--enable-new-dtags -L/opt/cp2k-toolchain/install/openblas-0.3.30/lib -Wl,-rpath,/opt/cp2k-toolchain/install/openblas-0.3.30/lib -L/opt/cp2k-toolchain/install/scalapack-2.2.2/lib -Wl,-rpath,/opt/cp2k-toolchain/install/scalapack-2.2.2/lib -lstdc++ -L/usr/local/cuda/lib64 -I./ -I../ -c ../src/elpa1/GPU/CUDA/tridiag_cuda.cu -fPIC -DPIC -o src/elpa1/GPU/CUDA/.libs/tridiag_cuda.o libtool: compile: ../nvcc_wrap -std=c++14 -allow-unsupported-compiler -arch sm_70 -O2 --extended-lambda -I/usr/local/cuda/include -Wl,--allow-multiple-definition -Wl,--enable-new-dtags -L/opt/cp2k-toolchain/install/openblas-0.3.30/lib -Wl,-rpath,/opt/cp2k-toolchain/install/openblas-0.3.30/lib -L/opt/cp2k-toolchain/install/scalapack-2.2.2/lib -Wl,-rpath,/opt/cp2k-toolchain/install/scalapack-2.2.2/lib -lstdc++ -L/usr/local/cuda/lib64 -I./ -I../ -c ../src/elpa1/GPU/CUDA/trans_ev_cuda.cu -fPIC -DPIC -o src/elpa1/GPU/CUDA/.libs/trans_ev_cuda.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). libtool: compile: ../nvcc_wrap -std=c++14 -allow-unsupported-compiler -arch sm_70 -O2 --extended-lambda -I/usr/local/cuda/include -Wl,--allow-multiple-definition -Wl,--enable-new-dtags -L/opt/cp2k-toolchain/install/openblas-0.3.30/lib -Wl,-rpath,/opt/cp2k-toolchain/install/openblas-0.3.30/lib -L/opt/cp2k-toolchain/install/scalapack-2.2.2/lib -Wl,-rpath,/opt/cp2k-toolchain/install/scalapack-2.2.2/lib -lstdc++ -L/usr/local/cuda/lib64 -I./ -I../ -c ../src/elpa1/GPU/CUDA/elpa1_cuda.cu -fPIC -DPIC -o src/elpa1/GPU/CUDA/.libs/elpa1_cuda.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). libtool: compile: ../nvcc_wrap -std=c++14 -allow-unsupported-compiler -arch sm_70 -O2 --extended-lambda -I/usr/local/cuda/include -Wl,--allow-multiple-definition -Wl,--enable-new-dtags -L/opt/cp2k-toolchain/install/openblas-0.3.30/lib -Wl,-rpath,/opt/cp2k-toolchain/install/openblas-0.3.30/lib -L/opt/cp2k-toolchain/install/scalapack-2.2.2/lib -Wl,-rpath,/opt/cp2k-toolchain/install/scalapack-2.2.2/lib -lstdc++ -L/usr/local/cuda/lib64 -I./ -I../ -c ../src/elpa2/GPU/CUDA/ev_tridi_band_nvidia_gpu_real.cu -fPIC -DPIC -o src/elpa2/GPU/CUDA/.libs/ev_tridi_band_nvidia_gpu_real.o libtool: compile: ../nvcc_wrap -std=c++14 -allow-unsupported-compiler -arch sm_70 -O2 --extended-lambda -I/usr/local/cuda/include -Wl,--allow-multiple-definition -Wl,--enable-new-dtags -L/opt/cp2k-toolchain/install/openblas-0.3.30/lib -Wl,-rpath,/opt/cp2k-toolchain/install/openblas-0.3.30/lib -L/opt/cp2k-toolchain/install/scalapack-2.2.2/lib -Wl,-rpath,/opt/cp2k-toolchain/install/scalapack-2.2.2/lib -lstdc++ -L/usr/local/cuda/lib64 -I./ -I../ -c ../src/elpa2/GPU/CUDA/ev_tridi_band_nvidia_gpu_complex.cu -fPIC -DPIC -o src/elpa2/GPU/CUDA/.libs/ev_tridi_band_nvidia_gpu_complex.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). 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). 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). 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). 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). 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). 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). 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). 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). 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). 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). 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). 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). 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). libtool: compile: ../nvcc_wrap -std=c++14 -allow-unsupported-compiler -arch sm_70 -O2 --extended-lambda -I/usr/local/cuda/include -Wl,--allow-multiple-definition -Wl,--enable-new-dtags -L/opt/cp2k-toolchain/install/openblas-0.3.30/lib -Wl,-rpath,/opt/cp2k-toolchain/install/openblas-0.3.30/lib -L/opt/cp2k-toolchain/install/scalapack-2.2.2/lib -Wl,-rpath,/opt/cp2k-toolchain/install/scalapack-2.2.2/lib -lstdc++ -L/usr/local/cuda/lib64 -I./ -I../ -c ../src/GPU/CUDA/elpa_explicit_name_nvidia_gpu.cu -o src/GPU/CUDA/elpa_explicit_name_nvidia_gpu.o >/dev/null 2>&1 libtool: compile: ../nvcc_wrap -std=c++14 -allow-unsupported-compiler -arch sm_70 -O2 --extended-lambda -I/usr/local/cuda/include -Wl,--allow-multiple-definition -Wl,--enable-new-dtags -L/opt/cp2k-toolchain/install/openblas-0.3.30/lib -Wl,-rpath,/opt/cp2k-toolchain/install/openblas-0.3.30/lib -L/opt/cp2k-toolchain/install/scalapack-2.2.2/lib -Wl,-rpath,/opt/cp2k-toolchain/install/scalapack-2.2.2/lib -lstdc++ -L/usr/local/cuda/lib64 -I./ -I../ -c ../src/GPU/CUDA/elpa_index_nvidia_gpu.cu -o src/GPU/CUDA/elpa_index_nvidia_gpu.o >/dev/null 2>&1 ../src/GPU/CUDA/./cudaFunctions_template.h(962): error: identifier "creal" is undefined double alpha_real = creal(alpha); ^ ../src/GPU/CUDA/./cudaFunctions_template.h(980): error: identifier "creal" is undefined float alpha_real = creal(alpha); ^ 2 errors detected in the compilation of "../src/GPU/CUDA/cudaFunctions.cu". Traceback (most recent call last): File "/opt/cp2k-toolchain/build/elpa-2025.06.002/build_nvidia/../manual_cpp", line 82, in check_call(sys.argv[1:]) File "/opt/cp2k-toolchain/build/elpa-2025.06.002/build_nvidia/../manual_cpp", line 19, in check_call return subprocess.check_call(args, **kwargs) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ File "/usr/lib/python3.12/subprocess.py", line 413, in check_call raise CalledProcessError(retcode, cmd) subprocess.CalledProcessError: Command '['nvcc', '-std=c++14', '-allow-unsupported-compiler', '-arch', 'sm_70', '-O2', '--extended-lambda', '-I/usr/local/cuda/include', '-Xlinker', '-Wl,--allow-multiple-definition', '-Xlinker', '-Wl,--enable-new-dtags', '-L/opt/cp2k-toolchain/install/openblas-0.3.30/lib', '-Xlinker', '-Wl,-rpath,/opt/cp2k-toolchain/install/openblas-0.3.30/lib', '-L/opt/cp2k-toolchain/install/scalapack-2.2.2/lib', '-Xlinker', '-Wl,-rpath,/opt/cp2k-toolchain/install/scalapack-2.2.2/lib', '-lstdc++', '-L/usr/local/cuda/lib64', '-I./', '-I../', '-c', '../src/GPU/CUDA/cudaFunctions.cu', '-Xcompiler', '-fPIC', '-DPIC', '-o', 'src/GPU/CUDA/.libs/cudaFunctions.o']' returned non-zero exit status 2. make[1]: *** [Makefile:128371: src/GPU/CUDA/cudaFunctions.lo] Error 1 make[1]: *** Waiting for unfinished jobs.... libtool: compile: ../nvcc_wrap -std=c++14 -allow-unsupported-compiler -arch sm_70 -O2 --extended-lambda -I/usr/local/cuda/include -Wl,--allow-multiple-definition -Wl,--enable-new-dtags -L/opt/cp2k-toolchain/install/openblas-0.3.30/lib -Wl,-rpath,/opt/cp2k-toolchain/install/openblas-0.3.30/lib -L/opt/cp2k-toolchain/install/scalapack-2.2.2/lib -Wl,-rpath,/opt/cp2k-toolchain/install/scalapack-2.2.2/lib -lstdc++ -L/usr/local/cuda/lib64 -I./ -I../ -c ../src/GPU/CUDA/cuUtils.cu -o src/GPU/CUDA/cuUtils.o >/dev/null 2>&1 ../src/elpa1/GPU/CUDA/elpa1_cuda.cu(368): warning #177-D: variable "negative_or_positive" was declared but never referenced int negative_or_positive = *negative_or_positive_in; ^ Remark: The warnings can be suppressed with "-diag-suppress " ../src/elpa1/GPU/CUDA/elpa1_cuda.cu(398): warning #177-D: variable "negative_or_positive" was declared but never referenced int negative_or_positive = *negative_or_positive_in; ^ ../src/elpa1/GPU/CUDA/../trans_ev_gpu.h(228): warning #177-D: variable "j0" was declared but never referenced int j0 = blockIdx.x; ^ detected during instantiation of "void gpu_update_tmat(T *, T *, T *, int *, int *, int *, int *, int *, cudaStream_t) [with T=double]" at line 283 Remark: The warnings can be suppressed with "-diag-suppress " ../src/elpa1/GPU/CUDA/../trans_ev_gpu.h(396): warning #177-D: variable "size_of_datatype" was declared but never referenced int size_of_datatype = sizeof(T); ^ libtool: compile: ../nvcc_wrap -std=c++14 -allow-unsupported-compiler -arch sm_70 -O2 --extended-lambda -I/usr/local/cuda/include -Wl,--allow-multiple-definition -Wl,--enable-new-dtags -L/opt/cp2k-toolchain/install/openblas-0.3.30/lib -Wl,-rpath,/opt/cp2k-toolchain/install/openblas-0.3.30/lib -L/opt/cp2k-toolchain/install/scalapack-2.2.2/lib -Wl,-rpath,/opt/cp2k-toolchain/install/scalapack-2.2.2/lib -lstdc++ -L/usr/local/cuda/lib64 -I./ -I../ -c ../src/elpa1/GPU/CUDA/elpa1_cuda.cu -o src/elpa1/GPU/CUDA/elpa1_cuda.o >/dev/null 2>&1 libtool: compile: ../nvcc_wrap -std=c++14 -allow-unsupported-compiler -arch sm_70 -O2 --extended-lambda -I/usr/local/cuda/include -Wl,--allow-multiple-definition -Wl,--enable-new-dtags -L/opt/cp2k-toolchain/install/openblas-0.3.30/lib -Wl,-rpath,/opt/cp2k-toolchain/install/openblas-0.3.30/lib -L/opt/cp2k-toolchain/install/scalapack-2.2.2/lib -Wl,-rpath,/opt/cp2k-toolchain/install/scalapack-2.2.2/lib -lstdc++ -L/usr/local/cuda/lib64 -I./ -I../ -c ../src/elpa2/GPU/CUDA/ev_tridi_band_nvidia_gpu_complex.cu -o src/elpa2/GPU/CUDA/ev_tridi_band_nvidia_gpu_complex.o >/dev/null 2>&1 libtool: compile: ../nvcc_wrap -std=c++14 -allow-unsupported-compiler -arch sm_70 -O2 --extended-lambda -I/usr/local/cuda/include -Wl,--allow-multiple-definition -Wl,--enable-new-dtags -L/opt/cp2k-toolchain/install/openblas-0.3.30/lib -Wl,-rpath,/opt/cp2k-toolchain/install/openblas-0.3.30/lib -L/opt/cp2k-toolchain/install/scalapack-2.2.2/lib -Wl,-rpath,/opt/cp2k-toolchain/install/scalapack-2.2.2/lib -lstdc++ -L/usr/local/cuda/lib64 -I./ -I../ -c ../src/invert_trm/GPU/CUDA/elpa_invert_trm_cuda.cu -o src/invert_trm/GPU/CUDA/elpa_invert_trm_cuda.o >/dev/null 2>&1 libtool: compile: ../nvcc_wrap -std=c++14 -allow-unsupported-compiler -arch sm_70 -O2 --extended-lambda -I/usr/local/cuda/include -Wl,--allow-multiple-definition -Wl,--enable-new-dtags -L/opt/cp2k-toolchain/install/openblas-0.3.30/lib -Wl,-rpath,/opt/cp2k-toolchain/install/openblas-0.3.30/lib -L/opt/cp2k-toolchain/install/scalapack-2.2.2/lib -Wl,-rpath,/opt/cp2k-toolchain/install/scalapack-2.2.2/lib -lstdc++ -L/usr/local/cuda/lib64 -I./ -I../ -c ../src/elpa2/GPU/CUDA/ev_tridi_band_nvidia_gpu_real.cu -o src/elpa2/GPU/CUDA/ev_tridi_band_nvidia_gpu_real.o >/dev/null 2>&1 libtool: compile: ../nvcc_wrap -std=c++14 -allow-unsupported-compiler -arch sm_70 -O2 --extended-lambda -I/usr/local/cuda/include -Wl,--allow-multiple-definition -Wl,--enable-new-dtags -L/opt/cp2k-toolchain/install/openblas-0.3.30/lib -Wl,-rpath,/opt/cp2k-toolchain/install/openblas-0.3.30/lib -L/opt/cp2k-toolchain/install/scalapack-2.2.2/lib -Wl,-rpath,/opt/cp2k-toolchain/install/scalapack-2.2.2/lib -lstdc++ -L/usr/local/cuda/lib64 -I./ -I../ -c ../src/cholesky/GPU/CUDA/elpa_cholesky_cuda.cu -o src/cholesky/GPU/CUDA/elpa_cholesky_cuda.o >/dev/null 2>&1 libtool: compile: ../nvcc_wrap -std=c++14 -allow-unsupported-compiler -arch sm_70 -O2 --extended-lambda -I/usr/local/cuda/include -Wl,--allow-multiple-definition -Wl,--enable-new-dtags -L/opt/cp2k-toolchain/install/openblas-0.3.30/lib -Wl,-rpath,/opt/cp2k-toolchain/install/openblas-0.3.30/lib -L/opt/cp2k-toolchain/install/scalapack-2.2.2/lib -Wl,-rpath,/opt/cp2k-toolchain/install/scalapack-2.2.2/lib -lstdc++ -L/usr/local/cuda/lib64 -I./ -I../ -c ../src/elpa1/GPU/CUDA/trans_ev_cuda.cu -o src/elpa1/GPU/CUDA/trans_ev_cuda.o >/dev/null 2>&1 libtool: compile: ../nvcc_wrap -std=c++14 -allow-unsupported-compiler -arch sm_70 -O2 --extended-lambda -I/usr/local/cuda/include -Wl,--allow-multiple-definition -Wl,--enable-new-dtags -L/opt/cp2k-toolchain/install/openblas-0.3.30/lib -Wl,-rpath,/opt/cp2k-toolchain/install/openblas-0.3.30/lib -L/opt/cp2k-toolchain/install/scalapack-2.2.2/lib -Wl,-rpath,/opt/cp2k-toolchain/install/scalapack-2.2.2/lib -lstdc++ -L/usr/local/cuda/lib64 -I./ -I../ -c ../src/elpa1/GPU/CUDA/tridiag_cuda.cu -o src/elpa1/GPU/CUDA/tridiag_cuda.o >/dev/null 2>&1 make[1]: Leaving directory '/opt/cp2k-toolchain/build/elpa-2025.06.002/build_nvidia' make: *** [Makefile:96828: all] Error 2 make install-am make[1]: Entering directory '/opt/cp2k-toolchain/build/elpa-2025.06.002/build_nvidia' PPFC src/helpers/libelpa_openmp_private_la-mod_precision.lo PPFC src/GPU/SYCL/libelpa_openmp_private_la-mod_syclsolver.lo PPFC src/GPU/SYCL/libelpa_openmp_private_la-mod_sycl.lo PPFC src/GPU/CUDA/libelpa_openmp_private_la-mod_cusolver.lo PPFC src/GPU/CUDA/libelpa_openmp_private_la-mod_cuda.lo PPFC src/GPU/OpenMP/libelpa_openmp_private_la-mod_openmp_offload_solver.lo PPFC src/GPU/OpenMP/libelpa_openmp_private_la-mod_openmp_offload.lo PPFC src/libelpa_openmp_public_la-elpa_constants.lo PPFC src/GPU/ROCm/libelpa_openmp_private_la-mod_rocsolver.lo PPFC src/GPU/ROCm/libelpa_openmp_private_la-mod_hip.lo PPFC src/libelpa_openmp_private_la-elpa_generated_fortran_interfaces.lo PPFC src/GPU/libelpa_openmp_private_la-mod_vendor_agnostic_ccl_layer.lo PPFC src/GPU/libelpa_openmp_private_la-mod_vendor_agnostic_general_layer.lo PPFC src/GPU/libelpa_openmp_private_la-mod_vendor_agnostic_blas_layer.lo PPFC src/GPU/libelpa_openmp_private_la-mod_vendor_agnostic_solver_layer.lo PPFC src/GPU/libelpa_openmp_private_la-mod_vendor_agnostic_layer.lo PPFC src/general/libelpa_openmp_private_la-elpa_utilities.lo PPFC src/helpers/libelpa_openmp_private_la-mod_omp.lo PPFC src/libelpa_openmp_public_la-elpa_api.lo PPFC src/ftimings/libelpa_openmp_private_la-ftimings_type.lo PPFC src/ftimings/libelpa_openmp_private_la-ftimings_value.lo PPFC src/ftimings/libelpa_openmp_private_la-ftimings.lo PPFC src/general/libelpa_openmp_private_la-mod_mpi_setup.lo PPFC src/GPU/libelpa_openmp_private_la-mod_gpu_setup.lo PPFC src/libelpa_openmp_private_la-elpa_abstract_impl.lo PPFC src/libelpa_openmp_private_la-elpa_autotune_impl.lo PPFC src/helpers/libelpa_openmp_private_la-mod_scalapack_interfaces.lo PPFC src/helpers/libelpa_openmp_private_la-mod_mpi.lo PPFC src/GPU/libelpa_openmp_private_la-check_for_gpu.lo PPFC src/helpers/libelpa_openmp_private_la-mod_query_gpu_settings.lo PPFC src/GPU/libelpa_openmp_private_la-mod_vendor_agnostic_utilities_layer.lo PPFC src/invert_trm/GPU/CUDA/libelpa_openmp_private_la-mod_invert_trm_cuda.lo PPFC src/invert_trm/GPU/libelpa_openmp_private_la-mod_invert_trm_gpu.lo PPFC src/helpers/libelpa_openmp_private_la-mod_blas_interfaces.lo PPFC src/solve_tridi/GPU/libelpa_openmp_private_la-mod_distribute_global_column_gpu.lo PPFC src/solve_tridi/libelpa_openmp_private_la-mod_local_to_global.lo PPFC src/solve_tridi/libelpa_openmp_private_la-mod_distribute_global_column.lo PPFC src/solve_tridi/GPU/libelpa_openmp_private_la-mod_solve_single_problem_gpu.lo PPFC src/solve_tridi/GPU/libelpa_openmp_private_la-mod_solve_tridi_col_gpu.lo PPFC src/solve_tridi/libelpa_openmp_private_la-mod_v_add_s.lo PPFC src/solve_tridi/libelpa_openmp_private_la-mod_add_tmp.lo PPFC src/solve_tridi/libelpa_openmp_private_la-mod_solve_secular_equation.lo PPFC src/solve_tridi/libelpa_openmp_private_la-mod_resort_ev.lo PPFC src/solve_tridi/GPU/libelpa_openmp_private_la-mod_transform_columns_gpu.lo PPFC src/solve_tridi/libelpa_openmp_private_la-mod_transform_columns.lo PPFC src/solve_tridi/libelpa_openmp_private_la-mod_global_gather.lo PPFC src/solve_tridi/GPU/libelpa_openmp_private_la-mod_merge_systems_gpu.lo PPFC src/solve_tridi/libelpa_openmp_private_la-mod_check_monotony.lo PPFC src/solve_tridi/libelpa_openmp_private_la-mod_global_product.lo PPFC src/solve_tridi/libelpa_openmp_private_la-mod_merge_systems.lo PPFC src/solve_tridi/libelpa_openmp_private_la-mod_merge_recursive.lo PPFC src/helpers/libelpa_openmp_private_la-matrix_plot.lo PPFC src/elpa1/GPU/CUDA/libelpa_openmp_private_la-mod_trans_ev_cuda.lo PPFC src/elpa1/GPU/libelpa_openmp_private_la-mod_trans_ev_gpu.lo PPFC src/elpa1/GPU/CUDA/libelpa_openmp_private_la-mod_tridiag_cuda.lo PPFC src/elpa1/GPU/libelpa_openmp_private_la-mod_tridiag_gpu.lo PPFC src/elpa1/libelpa_openmp_private_la-elpa1_compute_private.lo PPFC src/invert_trm/libelpa_openmp_private_la-mod_elpa_invert_trm.lo PPFC src/multiply_a_b/libelpa_openmp_private_la-mod_elpa_pxgemm_helpers.lo PPFC src/multiply_a_b/GPU/libelpa_openmp_private_la-mod_pxgemm_multiply_gpu.lo PPFC src/multiply_a_b/libelpa_openmp_private_la-mod_elpa_pxgemm_transpose.lo PPFC src/multiply_a_b/GPU/libelpa_openmp_private_la-mod_multiply_a_b_gpu.lo PPFC src/multiply_a_b/libelpa_openmp_private_la-mod_elpa_pxgemm_multiply.lo PPFC src/cholesky/GPU/CUDA/libelpa_openmp_private_la-mod_cholesky_cuda.lo PPFC src/cholesky/GPU/libelpa_openmp_private_la-mod_cholesky_gpu.lo PPFC src/cholesky/libelpa_openmp_private_la-mod_elpa_cholesky.lo PPFC src/solve_tridi/libelpa_openmp_private_la-mod_solve_tridi.lo PPFC src/multiply_a_b/libelpa_openmp_private_la-mod_elpa_hermitian_multiply.lo PPFC src/elpa1/libelpa_openmp_private_la-elpa1_auxiliary.lo PPFC src/elpa1/GPU/CUDA/libelpa_openmp_private_la-mod_elpa1_cuda.lo PPFC src/elpa1/GPU/libelpa_openmp_private_la-mod_elpa1_gpu.lo PPFC src/helpers/libelpa_openmp_private_la-mod_thread_affinity.lo PPFC src/elpa1/libelpa_openmp_private_la-elpa1.lo PPFC src/elpa2/qr/libelpa_openmp_private_la-elpa_qrkernels.lo PPFC src/elpa2/qr/libelpa_openmp_private_la-qr_utils.lo PPFC src/elpa2/qr/libelpa_openmp_private_la-elpa_pdlarfb.lo PPFC src/elpa2/qr/libelpa_openmp_private_la-elpa_pdgeqrf.lo PPFC src/elpa2/libelpa_openmp_private_la-elpa2_determine_workload.lo PPFC src/elpa2/libelpa_openmp_private_la-mod_redist_band.lo PPFC src/elpa2/GPU/ROCm/libelpa_openmp_private_la-interface_c_hip_kernel.lo PPFC src/elpa2/GPU/CUDA/libelpa_openmp_private_la-interface_c_cuda_kernel.lo PPFC src/elpa2/GPU/SYCL/libelpa_openmp_private_la-interface_c_sycl_kernel.lo PPFC src/elpa2/GPU/libelpa_openmp_private_la-interface_c_gpu_kernel.lo PPFC src/elpa2/libelpa_openmp_private_la-mod_pack_unpack_gpu.lo PPFC src/elpa2/kernels/libelpa_openmp_private_la-mod_single_hh_trafo_real.lo PPFC src/elpa2/libelpa_openmp_private_la-mod_compute_hh_trafo.lo PPFC src/general/libelpa_openmp_private_la-mod_elpa_skewsymmetric_blas.lo PPFC src/elpa2/libelpa_openmp_private_la-mod_pack_unpack_cpu.lo PPFC src/elpa2/libelpa_openmp_private_la-elpa2_compute.lo PPFC src/elpa2/libelpa_openmp_private_la-elpa2.lo PPFC src/libelpa_openmp_private_la-elpa_impl.lo PPFC src/libelpa_openmp_public_la-elpa.lo FCLD libelpa_openmp_public.la libtool: warning: Linking the shared library libelpa_openmp_public.la against the static library /opt/cp2k-toolchain/install/openblas-0.3.30/lib/libopenblas.a is not portable! CC elpa/elpa_explicit_name.lo PPFC src/helpers/libelpa_openmp_private_la-mod_mpi_stubs.lo PPFC src/elpa1/GPU/ROCm/libelpa_openmp_private_la-mod_tridiag_hip.lo PPFC src/elpa1/GPU/SYCL/libelpa_openmp_private_la-mod_tridiag_sycl.lo PPFC src/elpa1/GPU/ROCm/libelpa_openmp_private_la-mod_trans_ev_hip.lo PPFC src/elpa1/GPU/SYCL/libelpa_openmp_private_la-mod_trans_ev_sycl.lo PPFC src/elpa1/GPU/ROCm/libelpa_openmp_private_la-mod_elpa1_hip.lo PPFC src/elpa1/GPU/SYCL/libelpa_openmp_private_la-mod_elpa1_sycl.lo PPFC src/GPU/CUDA/libelpa_openmp_private_la-mod_nccl.lo PPFC src/GPU/ROCm/libelpa_openmp_private_la-mod_rccl.lo PPFC src/GPU/SYCL/libelpa_openmp_private_la-mod_oneccl.lo PPFC src/elpa2/libelpa_openmp_private_la-mod_elpa2_utils.lo CC src/elpa_generalized/cannon.lo CC src/elpa_generalized/gpu_vendor_agnostic_layer.lo PPFC src/invert_trm/GPU/ROCm/libelpa_openmp_private_la-mod_invert_trm_hip.lo PPFC src/invert_trm/GPU/SYCL/libelpa_openmp_private_la-mod_invert_trm_sycl.lo PPFC src/cholesky/GPU/ROCm/libelpa_openmp_private_la-mod_cholesky_hip.lo PPFC src/cholesky/GPU/SYCL/libelpa_openmp_private_la-mod_cholesky_sycl.lo PPFC src/multiply_a_b/GPU/OpenMP/libelpa_openmp_private_la-mod_multiply_a_b_openmp_offload.lo NVCC="../manual_cpp nvcc" /bin/bash ./libtool --mode=compile --tag=CC ../nvcc_wrap -std=c++14 -allow-unsupported-compiler -arch sm_70 -O2 --extended-lambda -I/usr/local/cuda/include -Wl,--allow-multiple-definition -Wl,--enable-new-dtags -L/opt/cp2k-toolchain/install/openblas-0.3.30/lib -Wl,-rpath,/opt/cp2k-toolchain/install/openblas-0.3.30/lib -L/opt/cp2k-toolchain/install/scalapack-2.2.2/lib -Wl,-rpath,/opt/cp2k-toolchain/install/scalapack-2.2.2/lib -lstdc++ -L/usr/local/cuda/lib64 -I./ -I../ -c ../src/GPU/CUDA/cudaFunctions.cu -o src/GPU/CUDA/cudaFunctions.lo libtool: compile: ../nvcc_wrap -std=c++14 -allow-unsupported-compiler -arch sm_70 -O2 --extended-lambda -I/usr/local/cuda/include -Wl,--allow-multiple-definition -Wl,--enable-new-dtags -L/opt/cp2k-toolchain/install/openblas-0.3.30/lib -Wl,-rpath,/opt/cp2k-toolchain/install/openblas-0.3.30/lib -L/opt/cp2k-toolchain/install/scalapack-2.2.2/lib -Wl,-rpath,/opt/cp2k-toolchain/install/scalapack-2.2.2/lib -lstdc++ -L/usr/local/cuda/lib64 -I./ -I../ -c ../src/GPU/CUDA/cudaFunctions.cu -fPIC -DPIC -o src/GPU/CUDA/.libs/cudaFunctions.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). 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). ../src/GPU/CUDA/./cudaFunctions_template.h(962): error: identifier "creal" is undefined double alpha_real = creal(alpha); ^ ../src/GPU/CUDA/./cudaFunctions_template.h(980): error: identifier "creal" is undefined float alpha_real = creal(alpha); ^ 2 errors detected in the compilation of "../src/GPU/CUDA/cudaFunctions.cu". Traceback (most recent call last): File "/opt/cp2k-toolchain/build/elpa-2025.06.002/build_nvidia/../manual_cpp", line 82, in check_call(sys.argv[1:]) File "/opt/cp2k-toolchain/build/elpa-2025.06.002/build_nvidia/../manual_cpp", line 19, in check_call return subprocess.check_call(args, **kwargs) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ File "/usr/lib/python3.12/subprocess.py", line 413, in check_call raise CalledProcessError(retcode, cmd) subprocess.CalledProcessError: Command '['nvcc', '-std=c++14', '-allow-unsupported-compiler', '-arch', 'sm_70', '-O2', '--extended-lambda', '-I/usr/local/cuda/include', '-Xlinker', '-Wl,--allow-multiple-definition', '-Xlinker', '-Wl,--enable-new-dtags', '-L/opt/cp2k-toolchain/install/openblas-0.3.30/lib', '-Xlinker', '-Wl,-rpath,/opt/cp2k-toolchain/install/openblas-0.3.30/lib', '-L/opt/cp2k-toolchain/install/scalapack-2.2.2/lib', '-Xlinker', '-Wl,-rpath,/opt/cp2k-toolchain/install/scalapack-2.2.2/lib', '-lstdc++', '-L/usr/local/cuda/lib64', '-I./', '-I../', '-c', '../src/GPU/CUDA/cudaFunctions.cu', '-Xcompiler', '-fPIC', '-DPIC', '-o', 'src/GPU/CUDA/.libs/cudaFunctions.o']' returned non-zero exit status 2. make[1]: *** [Makefile:128371: src/GPU/CUDA/cudaFunctions.lo] Error 1 make[1]: Leaving directory '/opt/cp2k-toolchain/build/elpa-2025.06.002/build_nvidia' make: *** [Makefile:127015: install] Error 2 Step elpa took 803.00 seconds. ---> Removed intermediate container 89ba4a4fecc1 ---> ead297bc2ad8 Step 25/46 : COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/ ---> 086b0da09b49 Step 26/46 : RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build ---> Running in ddfcc3237257 ==================== 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 77.00 seconds. Step plumed took 0.00 seconds. Step libtorch took 0.00 seconds. Step deepmd took 0.00 seconds. Step ace took 0.00 seconds. ---> Removed intermediate container ddfcc3237257 ---> 58cbd91fced5 Step 27/46 : COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ ---> edea57cec470 Step 28/46 : RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build ---> Running in 137aed5c7d61 ==================== Installing HDF5 ==================== wget --quiet https://www.cp2k.org/static/downloads/hdf5-1.14.6.tar.gz -O hdf5-1.14.6.tar.gz hdf5-1.14.6.tar.gz: OK Checksum of hdf5-1.14.6.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/hdf5-1.14.6 Step hdf5 took 139.00 seconds. ==================== Installing libvdwxc ==================== wget --quiet https://www.cp2k.org/static/downloads/libvdwxc-0.4.0.tar.gz -O libvdwxc-0.4.0.tar.gz libvdwxc-0.4.0.tar.gz: OK Checksum of libvdwxc-0.4.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libvdwxc-0.4.0 Step libvdwxc took 25.00 seconds. ==================== Installing Spglib ==================== wget --quiet https://www.cp2k.org/static/downloads/spglib-2.5.0.tar.gz -O spglib-2.5.0.tar.gz spglib-2.5.0.tar.gz: OK Checksum of spglib-2.5.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/spglib-2.5.0 Step spglib took 4.00 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. ---> Removed intermediate container 137aed5c7d61 ---> 36b588451c41 Step 29/46 : COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ ---> 947f4e979da5 Step 30/46 : RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build ---> Running in 61a71d91c333 ==================== 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 24.00 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 24.00 seconds. ==================== Installing SIRIUS ==================== wget --quiet https://www.cp2k.org/static/downloads/SIRIUS-7.7.1.tar.gz -O SIRIUS-7.7.1.tar.gz SIRIUS-7.7.1.tar.gz: OK Checksum of SIRIUS-7.7.1.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/sirius-7.7.1 Step sirius took 652.00 seconds. Step dftd4 took 0.00 seconds. Step trexio took 0.00 seconds. Step tblite took 0.00 seconds. Step MCL took 0.00 seconds. ---> Removed intermediate container 61a71d91c333 ---> dcdcb0aeaa0f Step 31/46 : COPY ./tools/toolchain/scripts/stage9/ ./scripts/stage9/ ---> 5e46452fe606 Step 32/46 : RUN ./scripts/stage9/install_stage9.sh && rm -rf ./build ---> Running in 5f52a5debb84 ==================== Installing DBCSR ==================== wget --quiet https://www.cp2k.org/static/downloads/dbcsr-2.9.0.tar.gz -O dbcsr-2.9.0.tar.gz dbcsr-2.9.0.tar.gz: OK Checksum of dbcsr-2.9.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/dbcsr-2.9.0 Step DBCSR took 145.00 seconds. ---> Removed intermediate container 5f52a5debb84 ---> f0217020dc60 Step 33/46 : WORKDIR /opt/cp2k ---> Running in adf56e8446c2 ---> Removed intermediate container adf56e8446c2 ---> 6b4ab884821a Step 34/46 : COPY ./src ./src ---> 576911817f59 Step 35/46 : COPY ./data ./data ---> fb8662257bd5 Step 36/46 : COPY ./tools/build_utils ./tools/build_utils ---> bc464b1f5496 Step 37/46 : COPY ./cmake ./cmake ---> 5a7debbf5c76 Step 38/46 : COPY ./CMakeLists.txt . ---> 93a6a775b0df Step 39/46 : COPY ./tools/docker/scripts/build_cp2k.sh . ---> ec8174655161 Step 40/46 : RUN ./build_cp2k.sh toolchain_cuda_V100 psmp ---> Running in 3e6d35215ad2 ==================== 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-4.3.2/lib/libmpi.so (found version "4.1") -- Found MPI_CXX: /opt/cp2k-toolchain/install/mpich-4.3.2/lib/libmpicxx.so (found version "4.1") -- Found MPI_Fortran: /opt/cp2k-toolchain/install/mpich-4.3.2/lib/libmpifort.so (found version "4.1") -- Found MPI: TRUE (found version "4.1") 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 "4.1") 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 0.3.30 -- Found OpenBLAS: /opt/cp2k-toolchain/install/openblas-0.3.30/include -- Found Blas: /opt/cp2k-toolchain/install/openblas-0.3.30/lib/libopenblas.so -- Found Lapack: /opt/cp2k-toolchain/install/openblas-0.3.30/lib/libopenblas.so -- Checking for module 'libxsmm-shared' -- Found libxsmm-shared, version 1.17.0 -- Checking for module 'libxsmmf-shared' -- Found libxsmmf-shared, version 1.17.0 -- Checking for module 'libxsmmext-shared' -- Found libxsmmext-shared, version 1.17.0 -- Checking for module 'libxsmmnoblas-shared' -- Found libxsmmnoblas-shared, version 1.17.0 -- Found LibXSMM: /opt/cp2k-toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include -- Using 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-2.2.2/lib/libscalapack.a -- CP2K_WITH_GPU is deprecated in favor of CMAKE_HIP_ARCHITECTURES or CMAKE_CUDA_ARCHITECTURES -- 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") ----------------------------------------------------------- - CUDA - ----------------------------------------------------------- -- GPU architecture number: 70 -- 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 ------------------------------------------------------------ - DBCSR - ------------------------------------------------------------ -- Found MPI: TRUE (found version "4.1") -- 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 module 'libxsmmf' -- Found libxsmmf, version 1.17.0 -- Checking for module 'libxsmmext' -- Found libxsmmext, version 1.17.0 ------------------------------------------------------------ - Other dependencies - ------------------------------------------------------------ -- Checking for one of the modules 'elpa_openmp' -- Found Elpa: /opt/cp2k-toolchain/install/elpa-2025.06.002/cpu/lib/libelpa_openmp.so;/opt/cp2k-toolchain/install/scalapack-2.2.2/lib/libscalapack.a -- Found HDF5: hdf5-shared;hdf5_fortran-shared (found version "1.14.6") found components: C Fortran -- Found MPI: TRUE (found version "4.1") found components: CXX -- Found OPENBLAS: /opt/cp2k-toolchain/install/openblas-0.3.30/lib/libopenblas.so -- Found Blas: /opt/cp2k-toolchain/install/openblas-0.3.30/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-3.3.10/include -- Checking for module 'libint2' -- Found libint2, version 2.6.0 -- Found Libint2: /opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/include;/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/include/libint2 -- Looking for Fortran sgemm -- Looking for Fortran sgemm - found -- 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-2.5.0/lib/libsymspg.a -- Found HDF5: hdf5-shared (found version "1.14.6") found components: C -- Found FFTW: /opt/cp2k-toolchain/install/fftw-3.3.10/include -- Looking for Fortran sgemm -- Looking for Fortran sgemm - not found -- Found BLAS: /opt/cp2k-toolchain/install/openblas-0.3.30/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") -- Looking for Fortran cheev -- Looking for Fortran cheev - found -- Found LAPACK: /opt/cp2k-toolchain/install/openblas-0.3.30/lib/libopenblas.so;-lm;-ldl -- Checking for one of the modules 'libvdwxc>=0.3.0' -- Looking for vdwxc_init_mpi -- Looking for vdwxc_init_mpi - not found -- Found LibVDWXC: /opt/cp2k-toolchain/install/libvdwxc-0.4.0/lib/libvdwxc.a (Required is at least version "0.3.0") -- 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-0.3.30/include - libraries: /opt/cp2k-toolchain/install/openblas-0.3.30/lib/libopenblas.so - LAPACK - include directories: /opt/cp2k-toolchain/install/openblas-0.3.30/include - libraries: /opt/cp2k-toolchain/install/openblas-0.3.30/lib/libopenblas.so - MPI - include directories: /opt/cp2k-toolchain/install/mpich-4.3.2/include - libraries: /opt/cp2k-toolchain/install/mpich-4.3.2/lib/libmpicxx.so;/opt/cp2k-toolchain/install/mpich-4.3.2/lib/libmpi.so - MPI_F08: ON - ScaLAPACK - vendor: auto - include directories: - libraries: /opt/cp2k-toolchain/install/scalapack-2.2.2/lib/libscalapack.a - Hardware Acceleration: - CUDA: - GPU architecture number: 70 - 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: 1.14.6 - include directories: /opt/cp2k-toolchain/install/hdf5-1.14.6/include - libraries: hdf5-shared - FFTW3 - include directories: /opt/cp2k-toolchain/install/fftw-3.3.10/include - libraries: /opt/cp2k-toolchain/install/fftw-3.3.10/lib/libfftw3.a - LIBXSMM - include directories: /opt/cp2k-toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include - libraries: /opt/cp2k-toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/lib/libxsmmext.so;:libxsmm.a;/usr/lib/x86_64-linux-gnu/libpthread.a;/usr/lib/x86_64-linux-gnu/librt.a;/usr/lib/x86_64-linux-gnu/libdl.a;/usr/lib/x86_64-linux-gnu/libm.so;/usr/lib/x86_64-linux-gnu/libc.so;/opt/cp2k-toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/lib/libxsmmf.so;:libxsmmext.a;:libxsmm.a;/usr/lib/x86_64-linux-gnu/libpthread.a;/usr/lib/x86_64-linux-gnu/librt.a;/usr/lib/x86_64-linux-gnu/libdl.a;/usr/lib/x86_64-linux-gnu/libm.so;/usr/lib/x86_64-linux-gnu/libc.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 - SIRIUS - include directories: - libraries: - COSMA - include directories: /opt/cp2k-toolchain/install/COSMA-2.7.0/include - libraries: MPI::MPI_CXX;costa::costa;$;$;cosma::BLAS::blas;cosma::scalapack::scalapack - Libint2 - include directories: /opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/include;/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/include/libint2 - libraries: /opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/lib/libint2.a - ELPA - include directories: /opt/cp2k-toolchain/install/elpa-2025.06.002/cpu/include/elpa_openmp-2025.06.002 - libraries: /opt/cp2k-toolchain/install/elpa-2025.06.002/cpu/lib/libelpa_openmp.so;/opt/cp2k-toolchain/install/scalapack-2.2.2/lib/libscalapack.a -------------------------------------------------------------------- - - - List of dependencies not included in this build - - - -------------------------------------------------------------------- - DFTD4 - DeePMD - PEXSI - ACE (libpace) - TBLITE - Spglib - LibSMEAGOL - MiMiC - openPMD - DLA-Future - PLUMED - Libvori - LibTorch - TREXIO - GreenX After building CP2K the regtests can be run with the following command: ./tests/do_regtest.py /opt/cp2k/build/bin psmp -- Configuring done (13.1s) -- Generating done (0.5s) -- Build files have been written to: /opt/cp2k/build Compiling CP2K ... done ---> Removed intermediate container 3e6d35215ad2 ---> 5dcf228a449f Step 41/46 : COPY ./benchmarks ./benchmarks ---> ac4a5f7b8855 Step 42/46 : COPY ./tools/regtesting ./tools/regtesting ---> 0621ff8a28b8 Step 43/46 : COPY ./tools/docker/scripts/test_performance.sh ./tools/docker/scripts/plot_performance.py ./ ---> d21851b97446 Step 44/46 : RUN ./test_performance.sh "toolchain_cuda_V100" 2>&1 | tee report.log ---> Running in 410f28fb931b ============== CP2K Binary Flags ============= cp2kflags: omp libint fftw3 libxc elpa parallel scalapack mpi_f08 cosma xsmm dbcsr_acc sirius offload_cuda spla_gemm_offloading libvdwxc hdf5 ========== Checking Benchmark Inputs ========= Found 77 input files and 0 errors. ========== Running Performance Test ========== Plot: name="total_timings_6cpu_1gpu", title="Total Timings with 6 CPU Cores and 1 GPU", ylabel="time [s]" Running H2O-64.inp with 3 threads and 2 ranks... failed. eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.000000 -------------------------------------------------------- No outer SCF MD_PAR| Molecular dynamics protocol (MD input parameters) MD_PAR| Ensemble type NVE MD_PAR| Number of time steps 10 MD_PAR| Time step [fs] 0.500000 MD_PAR| Temperature [K] 300.000000 MD_PAR| Temperature tolerance [K] 0.000000 MD_PAR| Print MD information every 1 step(s) MD_PAR| File type Print frequency [steps] File names MD_PAR| Coordinates 1 H2O-64-pos-1.xyz MD_PAR| Velocities 1 H2O-64-vel-1.xyz MD_PAR| Energies 1 H2O-64-1.ener MD_PAR| Dump 20 H2O-64-1.restart ROT| Rotational analysis information ROT| Principal axes and moments of inertia [a.u.] ROT| 1 2 3 ROT| Eigenvalues 1.74175352612E+08 1.87507692273E+08 1.99545122867E+08 ROT| x 0.734964520432 -0.242599134404 0.633224141748 ROT| y 0.044883649946 -0.914361711697 -0.402402930096 ROT| z 0.676618512660 0.324173287254 -0.661134682313 ROT| Number of rotovibrational vectors 6 DOF| Calculation of degrees of freedom DOF| Number of atoms 192 DOF| Number of intramolecular constraints 0 DOF| Number of intermolecular constraints 0 DOF| Invariants (translations + rotations) 3 DOF| Degrees of freedom 573 DOF| Restraints information DOF| Number of intramolecular restraints 0 DOF| Number of intermolecular restraints 0 MD_VEL| Velocities initialization MD_VEL| Initial temperature [K] 300.000000 MD_VEL| COM velocity -0.0000000000 -0.0000000000 -0.0000000000 Extrapolation method: initial_guess Number of electrons: 512 Number of occupied orbitals: 256 Number of molecular orbitals: 256 Number of orbital functions: 2560 Number of independent orbital functions: 2560 SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : DIIS : direct inversion in the iterative subspace using 7 DIIS vectors safer DIIS on Preconditioner : FULL_KINETIC : inversion of T + eS Precond_solver : DEFAULT stepsize : 0.15000000 energy_gap : 0.20000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ CPASSERT failed * * | * * O/| * * /| | * * / \ fm/cp_fm_elpa.F:511 * ******************************************************************************* ===== Routine Calling Stack ===== 14 cp_fm_diag_elpa_base 13 cp_fm_diag_elpa 12 cp_dbcsr_syevd 11 qs_ot_p2m_diag 10 qs_ot_get_p 9 ot_scf_mini 8 qs_scf_loop_do_ot 7 qs_scf_new_mos 6 scf_env_do_scf_inner_loop 5 scf_env_do_scf 4 qs_energies 3 qs_forces 2 qs_mol_dyn_low 1 CP2K Abort(1) on node 0 (rank 0 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0 Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_UNDERFLOW_FLAG IEEE_DENORMAL STOP 1 Summary: Running H2O-64.inp failed. Status: FAILED ---> Removed intermediate container 410f28fb931b ---> b8cb47d2ca8c Step 45/46 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Running in d956f15b88e9 ---> Removed intermediate container d956f15b88e9 ---> a62464d0501f Step 46/46 : ENTRYPOINT [] ---> Running in 0d8db07f432c ---> Removed intermediate container 0d8db07f432c ---> 3d617120c7e4 [Warning] One or more build-args [GIT_COMMIT_SHA SPACK_CACHE] were not consumed Successfully built 3d617120c7e4 Successfully tagged us-central1-docker.pkg.dev/cp2k-org-project/cp2kci/img_cp2k-perf-cuda-volta:master Pushing new image... done. #################### Running Image cp2k-perf-cuda-volta #################### Uploading artifacts... done EndDate: 2026-01-22 07:01:42+00:00