StartDate: 2026-01-28 10:06:19+00:00 CpuId: 24x Intel Xeon W 2000 / D-2100 (Skylake / Cascade Lake) {Skylake}, 14nm GpuId: 1x Tesla P4 CommitSHA: a062912343e905a8e4db25f7622e55f96676a2c0 CommitTime: 2026-01-27 15:19:25 +0100 CommitAuthor: Ole Schütt CommitSubject: Toolchain: chmod +x generate_cmake_options.sh #################### Building Image cp2k-cuda-pascal #################### Dockerfile: /tools/docker/Dockerfile.test_cuda_P100 Build-Path: / Build-Args: GIT_COMMIT_SHA=a062912343e905a8e4db25f7622e55f96676a2c0 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 409MB 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 6e8af4fd0a07: Waiting 15a17189b2df: Waiting 02cb0e091e33: Waiting 9c3d619183d2: Waiting 7f7602a82106: Waiting 5a2aba542b08: Waiting 6cb9b761b877: Waiting 2cd52cbb1ebe: Waiting 644e9b203583: Verifying Checksum 644e9b203583: Download complete 32f112e3802c: Verifying Checksum 32f112e3802c: Download complete 2cd52cbb1ebe: Verifying Checksum 2cd52cbb1ebe: Download complete 6e8af4fd0a07: Download complete 02cb0e091e33: Download complete 02559cd4bc8d: Verifying Checksum 02559cd4bc8d: Download complete 9c3d619183d2: Verifying Checksum 9c3d619183d2: Download complete 7f7602a82106: Verifying Checksum 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 ---> dd198ffaee8d Step 3/46 : ENV LD_LIBRARY_PATH /usr/local/cuda/lib64 ---> Using cache ---> 73ef028ad9fa Step 4/46 : ENV CUDA_CACHE_DISABLE 1 ---> Using cache ---> b2ee83e57131 Step 5/46 : RUN apt-get update -qq && apt-get install -qq --no-install-recommends gfortran && rm -rf /var/lib/apt/lists/* ---> Using cache ---> b474d38d2b9a Step 6/46 : WORKDIR /opt/cp2k-toolchain ---> Using cache ---> 25b5402f6955 Step 7/46 : COPY ./tools/toolchain/install_requirements*.sh ./ ---> Using cache ---> d37c9d9ea5ee Step 8/46 : RUN ./install_requirements.sh ubuntu ---> Using cache ---> c49454a14c7d Step 9/46 : RUN mkdir scripts ---> Using cache ---> 7d714ddcb3c1 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 ---> 54d728f04fff Step 11/46 : COPY ./tools/toolchain/install_cp2k_toolchain.sh . ---> ea28652a7f57 Step 12/46 : RUN ./install_cp2k_toolchain.sh --with-mpich=install --mpi-mode=mpich --enable-cuda=yes --gpu-ver=P100 --dry-run ---> Running in ec4db8d042fc WARNING: (./install_cp2k_toolchain.sh, line 368) No MPI installation detected (ignore this message in Cray Linux Environment or when MPI installation was requested). Compiling with 24 processes for target native. Wrote only configuration files (--dry-run). ---> Removed intermediate container ec4db8d042fc ---> acef4b47d3c3 Step 13/46 : COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/ ---> dc2552f6268b Step 14/46 : RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build ---> Running in b57737cf5004 ==================== 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 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-0.3.30.tar.gz -O OpenBLAS-0.3.30.tar.gz OpenBLAS-0.3.30.tar.gz: OK Checksum of OpenBLAS-0.3.30.tar.gz Ok OpenBLAS detected LIBCORE = skylakex OpenBLAS detected ARCH = x86_64 ==================== Installing CMake ==================== wget --quiet https://www.cp2k.org/static/downloads/cmake-3.31.7-linux-x86_64.sh -O cmake-3.31.7-linux-x86_64.sh cmake-3.31.7-linux-x86_64.sh: OK Checksum of cmake-3.31.7-linux-x86_64.sh Ok Installing from scratch into /opt/cp2k-toolchain/install/cmake-3.31.7 Step cmake took 5.00 seconds. Ninja required for DFTD4 Step ninja took 0.00 seconds. ---> Removed intermediate container b57737cf5004 ---> 5e16e41db9e5 Step 15/46 : COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/ ---> fbdab8d994a4 Step 16/46 : RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build ---> Running in 1d6df10bfd0f ==================== Installing MPICH ==================== wget --quiet https://www.cp2k.org/static/downloads/mpich-4.3.2.tar.gz -O mpich-4.3.2.tar.gz mpich-4.3.2.tar.gz: OK Checksum of mpich-4.3.2.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/mpich-4.3.2 for MPICH device ch4 Found directory /opt/cp2k-toolchain/install/mpich-4.3.2/bin Found directory /opt/cp2k-toolchain/install/mpich-4.3.2/lib Found directory /opt/cp2k-toolchain/install/mpich-4.3.2/include mpiexec is installed as /opt/cp2k-toolchain/install/mpich-4.3.2/bin/mpiexec mpicc is installed as /opt/cp2k-toolchain/install/mpich-4.3.2/bin/mpicc mpicxx is installed as /opt/cp2k-toolchain/install/mpich-4.3.2/bin/mpicxx mpifort is installed as /opt/cp2k-toolchain/install/mpich-4.3.2/bin/mpifort Step mpich took 400.00 seconds. ---> Removed intermediate container 1d6df10bfd0f ---> 625c93622bc9 Step 17/46 : COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/ ---> f3686fb6b4da Step 18/46 : RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build ---> Running in c7660263c1b7 ==================== Installing OpenBLAS ==================== wget --quiet https://www.cp2k.org/static/downloads/OpenBLAS-0.3.30.tar.gz -O OpenBLAS-0.3.30.tar.gz OpenBLAS-0.3.30.tar.gz: OK Checksum of OpenBLAS-0.3.30.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/openblas-0.3.30 Installing OpenBLAS library for target SKYLAKEX Step openblas took 200.00 seconds. Step gmp took 0.00 seconds. ---> Removed intermediate container c7660263c1b7 ---> 6623369a049c Step 19/46 : COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/ ---> 1597c9d45029 Step 20/46 : RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build ---> Running in ec2b10cf1e44 ==================== Installing FFTW ==================== wget --quiet https://www.cp2k.org/static/downloads/fftw-3.3.10.tar.gz -O fftw-3.3.10.tar.gz fftw-3.3.10.tar.gz: OK Checksum of fftw-3.3.10.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/fftw-3.3.10 Step fftw took 89.00 seconds. ==================== Installing LIBINT ==================== wget --quiet https://www.cp2k.org/static/downloads/libint-v2.6.0-cp2k-lmax-5.tgz -O libint-v2.6.0-cp2k-lmax-5.tgz libint-v2.6.0-cp2k-lmax-5.tgz: OK Checksum of libint-v2.6.0-cp2k-lmax-5.tgz Ok Installing from scratch into /opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5 Step libint took 714.00 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 609.00 seconds. Step greenx took 0.00 seconds. ---> Removed intermediate container ec2b10cf1e44 ---> 6aa8ad2f7337 Step 21/46 : COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/ ---> fa00e7fde6a2 Step 22/46 : RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build ---> Running in fd9a66551944 ==================== Installing Libxsmm ==================== wget --quiet https://www.cp2k.org/static/downloads/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec.tar.gz -O libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec.tar.gz libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec.tar.gz: OK Checksum of libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec Step libxsmm took 17.00 seconds. ==================== Installing ScaLAPACK ==================== wget --quiet https://www.cp2k.org/static/downloads/scalapack-2.2.2.tar.gz -O scalapack-2.2.2.tar.gz scalapack-2.2.2.tar.gz: OK Checksum of scalapack-2.2.2.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/scalapack-2.2.2 Step scalapack took 23.00 seconds. ==================== Installing COSMA ==================== wget --quiet https://www.cp2k.org/static/downloads/COSMA-v2.7.0.tar.gz -O COSMA-v2.7.0.tar.gz COSMA-v2.7.0.tar.gz: OK Checksum of COSMA-v2.7.0.tar.gz Ok wget --quiet https://www.cp2k.org/static/downloads/COSTA-v2.2.2.tar.gz -O COSTA-v2.2.2.tar.gz COSTA-v2.2.2.tar.gz: OK Checksum of COSTA-v2.2.2.tar.gz Ok wget --quiet https://www.cp2k.org/static/downloads/Tiled-MM-v2.3.1.tar.gz -O Tiled-MM-v2.3.1.tar.gz Tiled-MM-v2.3.1.tar.gz: OK Checksum of Tiled-MM-v2.3.1.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/COSMA-2.7.0 Step cosma took 52.00 seconds. ---> Removed intermediate container fd9a66551944 ---> d93464a5baa9 Step 23/46 : COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/ ---> e47921c3dcb1 Step 24/46 : RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build ---> Running in 083bbc6a133a ==================== 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 16103 | __forceinline void CONCAT_8ARGS(hh_trafo_kernel_,ROW_LENGTH,_,SIMD_SET,_,BLOCK,hv_,WORD_LENGTH) (DATA_TYPE_PTR q, DATA_TYPE_PTR hh, int nb, int ldq, int ldh, | ^~~~~~~~~~~~ ../src/elpa2/kernels/real_128bit_256bit_512bit_BLOCK_template.c:13912:33: warning: 'always_inline' function might not be inlinable [-Wattributes] 13912 | __forceinline void CONCAT_8ARGS(hh_trafo_kernel_,ROW_LENGTH,_,SIMD_SET,_,BLOCK,hv_,WORD_LENGTH) (DATA_TYPE_PTR q, DATA_TYPE_PTR hh, int nb, int ldq, int ldh, | ^~~~~~~~~~~~~~~~ ../src/elpa2/kernels/real_128bit_256bit_512bit_BLOCK_template.c:54:47: note: in definition of macro 'CONCAT2_8ARGS' 54 | #define CONCAT2_8ARGS(a, b, c, d, e, f, g, h) a ## b ## c ## d ## e ## f ## g ## h | ^ ../src/elpa2/kernels/real_128bit_256bit_512bit_BLOCK_template.c:13912:20: note: in expansion of macro 'CONCAT_8ARGS' 13912 | __forceinline void CONCAT_8ARGS(hh_trafo_kernel_,ROW_LENGTH,_,SIMD_SET,_,BLOCK,hv_,WORD_LENGTH) (DATA_TYPE_PTR q, DATA_TYPE_PTR hh, int nb, int ldq, int ldh, | ^~~~~~~~~~~~ In file included from ../src/elpa2/kernels/real_avx_4hv_double_precision.c:54: ../src/elpa2/kernels/real_128bit_256bit_512bit_BLOCK_template.c:16103:33: warning: 'always_inline' function might not be inlinable [-Wattributes] 16103 | __forceinline void CONCAT_8ARGS(hh_trafo_kernel_,ROW_LENGTH,_,SIMD_SET,_,BLOCK,hv_,WORD_LENGTH) (DATA_TYPE_PTR q, DATA_TYPE_PTR hh, int nb, int ldq, int ldh, | ^~~~~~~~~~~~~~~~ ../src/elpa2/kernels/real_128bit_256bit_512bit_BLOCK_template.c:54:47: note: in definition of macro 'CONCAT2_8ARGS' 54 | #define CONCAT2_8ARGS(a, b, c, d, e, f, g, h) a ## b ## c ## d ## e ## f ## g ## h | ^ ../src/elpa2/kernels/real_128bit_256bit_512bit_BLOCK_template.c:16103:20: note: in expansion of macro 'CONCAT_8ARGS' 16103 | __forceinline void CONCAT_8ARGS(hh_trafo_kernel_,ROW_LENGTH,_,SIMD_SET,_,BLOCK,hv_,WORD_LENGTH) (DATA_TYPE_PTR q, DATA_TYPE_PTR hh, int nb, int ldq, int ldh, | ^~~~~~~~~~~~ ../src/elpa2/kernels/real_128bit_256bit_512bit_BLOCK_template.c:13912:33: warning: 'always_inline' function might not be inlinable [-Wattributes] 13912 | __forceinline void CONCAT_8ARGS(hh_trafo_kernel_,ROW_LENGTH,_,SIMD_SET,_,BLOCK,hv_,WORD_LENGTH) (DATA_TYPE_PTR q, DATA_TYPE_PTR hh, int nb, int ldq, int ldh, | ^~~~~~~~~~~~~~~~ ../src/elpa2/kernels/real_128bit_256bit_512bit_BLOCK_template.c:54:47: note: in definition of macro 'CONCAT2_8ARGS' 54 | #define CONCAT2_8ARGS(a, b, c, d, e, f, g, h) a ## b ## c ## d ## e ## f ## g ## h | ^ ../src/elpa2/kernels/real_128bit_256bit_512bit_BLOCK_template.c:13912:20: note: in expansion of macro 'CONCAT_8ARGS' 13912 | __forceinline void CONCAT_8ARGS(hh_trafo_kernel_,ROW_LENGTH,_,SIMD_SET,_,BLOCK,hv_,WORD_LENGTH) (DATA_TYPE_PTR q, DATA_TYPE_PTR hh, int nb, int ldq, int ldh, | ^~~~~~~~~~~~ ../src/elpa2/kernels/real_128bit_256bit_512bit_BLOCK_template.c:11435:33: warning: 'always_inline' function might not be inlinable [-Wattributes] 11435 | __forceinline void CONCAT_8ARGS(hh_trafo_kernel_,ROW_LENGTH,_,SIMD_SET,_,BLOCK,hv_,WORD_LENGTH) (DATA_TYPE_PTR q, DATA_TYPE_PTR hh, int nb, int ldq, int ldh, | ^~~~~~~~~~~~~~~~ ../src/elpa2/kernels/real_128bit_256bit_512bit_BLOCK_template.c:54:47: note: in definition of macro 'CONCAT2_8ARGS' 54 | #define CONCAT2_8ARGS(a, b, c, d, e, f, g, h) a ## b ## c ## d ## e ## f ## g ## h | ^ ../src/elpa2/kernels/real_128bit_256bit_512bit_BLOCK_template.c:11435:20: note: in expansion of macro 'CONCAT_8ARGS' 11435 | __forceinline void CONCAT_8ARGS(hh_trafo_kernel_,ROW_LENGTH,_,SIMD_SET,_,BLOCK,hv_,WORD_LENGTH) (DATA_TYPE_PTR q, DATA_TYPE_PTR hh, int nb, int ldq, int ldh, | ^~~~~~~~~~~~ ../src/elpa2/kernels/real_128bit_256bit_512bit_BLOCK_template.c:13912:33: warning: 'always_inline' function might not be inlinable [-Wattributes] 13912 | __forceinline void CONCAT_8ARGS(hh_trafo_kernel_,ROW_LENGTH,_,SIMD_SET,_,BLOCK,hv_,WORD_LENGTH) (DATA_TYPE_PTR q, DATA_TYPE_PTR hh, int nb, int ldq, int ldh, | ^~~~~~~~~~~~~~~~ ../src/elpa2/kernels/real_128bit_256bit_512bit_BLOCK_template.c:54:47: note: in definition of macro 'CONCAT2_8ARGS' 54 | #define CONCAT2_8ARGS(a, b, c, d, e, f, g, h) a ## b ## c ## d ## e ## f ## g ## h | ^ ../src/elpa2/kernels/real_128bit_256bit_512bit_BLOCK_template.c:13912:20: note: in expansion of macro 'CONCAT_8ARGS' 13912 | __forceinline void CONCAT_8ARGS(hh_trafo_kernel_,ROW_LENGTH,_,SIMD_SET,_,BLOCK,hv_,WORD_LENGTH) (DATA_TYPE_PTR q, DATA_TYPE_PTR hh, int nb, int ldq, int ldh, | ^~~~~~~~~~~~ ../src/elpa2/kernels/real_128bit_256bit_512bit_BLOCK_template.c:11435:33: warning: 'always_inline' function might not be inlinable [-Wattributes] 11435 | __forceinline void CONCAT_8ARGS(hh_trafo_kernel_,ROW_LENGTH,_,SIMD_SET,_,BLOCK,hv_,WORD_LENGTH) (DATA_TYPE_PTR q, DATA_TYPE_PTR hh, int nb, int ldq, int ldh, | ^~~~~~~~~~~~~~~~ ../src/elpa2/kernels/real_128bit_256bit_512bit_BLOCK_template.c:54:47: note: in definition of macro 'CONCAT2_8ARGS' 54 | #define CONCAT2_8ARGS(a, b, c, d, e, f, g, h) a ## b ## c ## d ## e ## f ## g ## h | ^ ../src/elpa2/kernels/real_128bit_256bit_512bit_BLOCK_template.c:11435:20: note: in expansion of macro 'CONCAT_8ARGS' 11435 | __forceinline void CONCAT_8ARGS(hh_trafo_kernel_,ROW_LENGTH,_,SIMD_SET,_,BLOCK,hv_,WORD_LENGTH) (DATA_TYPE_PTR q, DATA_TYPE_PTR hh, int nb, int ldq, int ldh, | ^~~~~~~~~~~~ ../src/elpa2/kernels/real_128bit_256bit_512bit_BLOCK_template.c:8693:33: warning: 'always_inline' function might not be inlinable [-Wattributes] 8693 | __forceinline void CONCAT_8ARGS(hh_trafo_kernel_,ROW_LENGTH,_,SIMD_SET,_,BLOCK,hv_,WORD_LENGTH) (DATA_TYPE_PTR q, DATA_TYPE_PTR hh, int nb, int ldq, int ldh, | ^~~~~~~~~~~~~~~~ ../src/elpa2/kernels/real_128bit_256bit_512bit_BLOCK_template.c:54:47: note: in definition of macro 'CONCAT2_8ARGS' 54 | #define CONCAT2_8ARGS(a, b, c, d, e, f, g, h) a ## b ## c ## d ## e ## f ## g ## h | ^ ../src/elpa2/kernels/real_128bit_256bit_512bit_BLOCK_template.c:8693:20: note: in expansion of macro 'CONCAT_8ARGS' 8693 | __forceinline void CONCAT_8ARGS(hh_trafo_kernel_,ROW_LENGTH,_,SIMD_SET,_,BLOCK,hv_,WORD_LENGTH) (DATA_TYPE_PTR q, DATA_TYPE_PTR hh, int nb, int ldq, int ldh, | ^~~~~~~~~~~~ ../src/elpa2/kernels/real_128bit_256bit_512bit_BLOCK_template.c:5658:33: warning: 'always_inline' function might not be inlinable [-Wattributes] 5658 | __forceinline void CONCAT_8ARGS(hh_trafo_kernel_,ROW_LENGTH,_,SIMD_SET,_,BLOCK,hv_,WORD_LENGTH) (DATA_TYPE_PTR q, DATA_TYPE_PTR hh, int nb, int ldq, int ldh, | ^~~~~~~~~~~~~~~~ ../src/elpa2/kernels/real_128bit_256bit_512bit_BLOCK_template.c:54:47: note: in definition of macro 'CONCAT2_8ARGS' 54 | #define CONCAT2_8ARGS(a, b, c, d, e, f, g, h) a ## b ## c ## d ## e ## f ## g ## h | ^ ../src/elpa2/kernels/real_128bit_256bit_512bit_BLOCK_template.c:5658:20: note: in expansion of macro 'CONCAT_8ARGS' 5658 | __forceinline void CONCAT_8ARGS(hh_trafo_kernel_,ROW_LENGTH,_,SIMD_SET,_,BLOCK,hv_,WORD_LENGTH) (DATA_TYPE_PTR q, DATA_TYPE_PTR hh, int nb, int ldq, int ldh, | ^~~~~~~~~~~~ ../src/elpa2/kernels/real_128bit_256bit_512bit_BLOCK_template.c:11435:33: warning: 'always_inline' function might not be inlinable [-Wattributes] 11435 | __forceinline void CONCAT_8ARGS(hh_trafo_kernel_,ROW_LENGTH,_,SIMD_SET,_,BLOCK,hv_,WORD_LENGTH) (DATA_TYPE_PTR q, DATA_TYPE_PTR hh, int nb, int ldq, int ldh, | ^~~~~~~~~~~~~~~~ ../src/elpa2/kernels/real_128bit_256bit_512bit_BLOCK_template.c:54:47: note: in definition of macro 'CONCAT2_8ARGS' 54 | #define CONCAT2_8ARGS(a, b, c, d, e, f, g, h) a ## b ## c ## d ## e ## f ## g ## h | ^ ../src/elpa2/kernels/real_128bit_256bit_512bit_BLOCK_template.c:11435:20: note: in expansion of macro 'CONCAT_8ARGS' 11435 | __forceinline void CONCAT_8ARGS(hh_trafo_kernel_,ROW_LENGTH,_,SIMD_SET,_,BLOCK,hv_,WORD_LENGTH) (DATA_TYPE_PTR q, DATA_TYPE_PTR hh, int nb, int ldq, int ldh, | ^~~~~~~~~~~~ ../src/elpa2/kernels/real_128bit_256bit_512bit_BLOCK_template.c:8693:33: warning: 'always_inline' function might not be inlinable [-Wattributes] 8693 | __forceinline void CONCAT_8ARGS(hh_trafo_kernel_,ROW_LENGTH,_,SIMD_SET,_,BLOCK,hv_,WORD_LENGTH) (DATA_TYPE_PTR q, DATA_TYPE_PTR hh, int nb, int ldq, int ldh, | ^~~~~~~~~~~~~~~~ ../src/elpa2/kernels/real_128bit_256bit_512bit_BLOCK_template.c:54:47: note: in definition of macro 'CONCAT2_8ARGS' 54 | #define CONCAT2_8ARGS(a, b, c, d, e, f, g, h) a ## b ## c ## d ## e ## f ## g ## h | ^ ../src/elpa2/kernels/real_128bit_256bit_512bit_BLOCK_template.c:8693:20: note: in expansion of macro 'CONCAT_8ARGS' 8693 | __forceinline void CONCAT_8ARGS(hh_trafo_kernel_,ROW_LENGTH,_,SIMD_SET,_,BLOCK,hv_,WORD_LENGTH) (DATA_TYPE_PTR q, DATA_TYPE_PTR hh, int nb, int ldq, int ldh, | ^~~~~~~~~~~~ ../src/elpa2/kernels/real_128bit_256bit_512bit_BLOCK_template.c:2345:33: warning: 'always_inline' function might not be inlinable [-Wattributes] 2345 | __forceinline void CONCAT_8ARGS(hh_trafo_kernel_,ROW_LENGTH,_,SIMD_SET,_,BLOCK,hv_,WORD_LENGTH) (DATA_TYPE_PTR q, DATA_TYPE_PTR hh, int nb, int ldq, int ldh, | ^~~~~~~~~~~~~~~~ ../src/elpa2/kernels/real_128bit_256bit_512bit_BLOCK_template.c:54:47: note: in definition of macro 'CONCAT2_8ARGS' 54 | #define CONCAT2_8ARGS(a, b, c, d, e, f, g, h) a ## b ## c ## d ## e ## f ## g ## h | ^ ../src/elpa2/kernels/real_128bit_256bit_512bit_BLOCK_template.c:2345:20: note: in expansion of macro 'CONCAT_8ARGS' 2345 | __forceinline void CONCAT_8ARGS(hh_trafo_kernel_,ROW_LENGTH,_,SIMD_SET,_,BLOCK,hv_,WORD_LENGTH) (DATA_TYPE_PTR q, DATA_TYPE_PTR hh, int nb, int ldq, int ldh, | ^~~~~~~~~~~~ ../src/elpa2/kernels/real_128bit_256bit_512bit_BLOCK_template.c:5658:33: warning: 'always_inline' function might not be inlinable [-Wattributes] 5658 | __forceinline void CONCAT_8ARGS(hh_trafo_kernel_,ROW_LENGTH,_,SIMD_SET,_,BLOCK,hv_,WORD_LENGTH) (DATA_TYPE_PTR q, DATA_TYPE_PTR hh, int nb, int ldq, int ldh, | ^~~~~~~~~~~~~~~~ ../src/elpa2/kernels/real_128bit_256bit_512bit_BLOCK_template.c:54:47: note: in definition of macro 'CONCAT2_8ARGS' 54 | #define CONCAT2_8ARGS(a, b, c, d, e, f, g, h) a ## b ## c ## d ## e ## f ## g ## h | ^ ../src/elpa2/kernels/real_128bit_256bit_512bit_BLOCK_template.c:5658:20: note: in expansion of macro 'CONCAT_8ARGS' 5658 | __forceinline void CONCAT_8ARGS(hh_trafo_kernel_,ROW_LENGTH,_,SIMD_SET,_,BLOCK,hv_,WORD_LENGTH) (DATA_TYPE_PTR q, DATA_TYPE_PTR hh, int nb, int ldq, int ldh, | ^~~~~~~~~~~~ ../src/elpa2/kernels/real_128bit_256bit_512bit_BLOCK_template.c:8693:33: warning: 'always_inline' function might not be inlinable [-Wattributes] 8693 | __forceinline void CONCAT_8ARGS(hh_trafo_kernel_,ROW_LENGTH,_,SIMD_SET,_,BLOCK,hv_,WORD_LENGTH) (DATA_TYPE_PTR q, DATA_TYPE_PTR hh, int nb, int ldq, int ldh, | ^~~~~~~~~~~~~~~~ ../src/elpa2/kernels/real_128bit_256bit_512bit_BLOCK_template.c:54:47: note: in definition of macro 'CONCAT2_8ARGS' 54 | #define CONCAT2_8ARGS(a, b, c, d, e, f, g, h) a ## b ## c ## d ## e ## f ## g ## h | ^ ../src/elpa2/kernels/real_128bit_256bit_512bit_BLOCK_template.c:8693:20: note: in expansion of macro 'CONCAT_8ARGS' 8693 | __forceinline void CONCAT_8ARGS(hh_trafo_kernel_,ROW_LENGTH,_,SIMD_SET,_,BLOCK,hv_,WORD_LENGTH) (DATA_TYPE_PTR q, DATA_TYPE_PTR hh, int nb, int ldq, int ldh, | ^~~~~~~~~~~~ ../src/elpa2/kernels/real_128bit_256bit_512bit_BLOCK_template.c:2345:33: warning: 'always_inline' function might not be inlinable [-Wattributes] 2345 | __forceinline void CONCAT_8ARGS(hh_trafo_kernel_,ROW_LENGTH,_,SIMD_SET,_,BLOCK,hv_,WORD_LENGTH) (DATA_TYPE_PTR q, DATA_TYPE_PTR hh, int nb, int ldq, int ldh, | ^~~~~~~~~~~~~~~~ ../src/elpa2/kernels/real_128bit_256bit_512bit_BLOCK_template.c:54:47: note: in definition of macro 'CONCAT2_8ARGS' 54 | #define CONCAT2_8ARGS(a, b, c, d, e, f, g, h) a ## b ## c ## d ## e ## f ## g ## h | ^ ../src/elpa2/kernels/real_128bit_256bit_512bit_BLOCK_template.c:2345:20: note: in expansion of macro 'CONCAT_8ARGS' 2345 | __forceinline void CONCAT_8ARGS(hh_trafo_kernel_,ROW_LENGTH,_,SIMD_SET,_,BLOCK,hv_,WORD_LENGTH) (DATA_TYPE_PTR q, DATA_TYPE_PTR hh, int nb, int ldq, int ldh, | ^~~~~~~~~~~~ ../src/elpa2/kernels/real_128bit_256bit_512bit_BLOCK_template.c:5658:33: warning: 'always_inline' function might not be inlinable [-Wattributes] 5658 | __forceinline void CONCAT_8ARGS(hh_trafo_kernel_,ROW_LENGTH,_,SIMD_SET,_,BLOCK,hv_,WORD_LENGTH) (DATA_TYPE_PTR q, DATA_TYPE_PTR hh, int nb, int ldq, int ldh, | ^~~~~~~~~~~~~~~~ ../src/elpa2/kernels/real_128bit_256bit_512bit_BLOCK_template.c:54:47: note: in definition of macro 'CONCAT2_8ARGS' 54 | #define CONCAT2_8ARGS(a, b, c, d, e, f, g, h) a ## b ## c ## d ## e ## f ## g ## h | ^ ../src/elpa2/kernels/real_128bit_256bit_512bit_BLOCK_template.c:5658:20: note: in expansion of macro 'CONCAT_8ARGS' 5658 | __forceinline void CONCAT_8ARGS(hh_trafo_kernel_,ROW_LENGTH,_,SIMD_SET,_,BLOCK,hv_,WORD_LENGTH) (DATA_TYPE_PTR q, DATA_TYPE_PTR hh, int nb, int ldq, int ldh, | ^~~~~~~~~~~~ ../src/elpa2/kernels/real_128bit_256bit_512bit_BLOCK_template.c:2345:33: warning: 'always_inline' function might not be inlinable [-Wattributes] 2345 | __forceinline void CONCAT_8ARGS(hh_trafo_kernel_,ROW_LENGTH,_,SIMD_SET,_,BLOCK,hv_,WORD_LENGTH) (DATA_TYPE_PTR q, DATA_TYPE_PTR hh, int nb, int ldq, int ldh, | ^~~~~~~~~~~~~~~~ ../src/elpa2/kernels/real_128bit_256bit_512bit_BLOCK_template.c:54:47: note: in definition of macro 'CONCAT2_8ARGS' 54 | #define CONCAT2_8ARGS(a, b, c, d, e, f, g, h) a ## b ## c ## d ## e ## f ## g ## h | ^ ../src/elpa2/kernels/real_128bit_256bit_512bit_BLOCK_template.c:2345:20: note: in expansion of macro 'CONCAT_8ARGS' 2345 | __forceinline void CONCAT_8ARGS(hh_trafo_kernel_,ROW_LENGTH,_,SIMD_SET,_,BLOCK,hv_,WORD_LENGTH) (DATA_TYPE_PTR q, DATA_TYPE_PTR hh, int nb, int ldq, int ldh, | ^~~~~~~~~~~~ libtool: compile: ../nvcc_wrap -std=c++14 -allow-unsupported-compiler -arch sm_60 -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 libtool: compile: ../nvcc_wrap -std=c++14 -allow-unsupported-compiler -arch sm_60 -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 ../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". libtool: compile: ../nvcc_wrap -std=c++14 -allow-unsupported-compiler -arch sm_60 -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 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_60', '-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.... ../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_60 -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_60 -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_60 -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_60 -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_60 -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_60 -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_60 -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/libelpa_openmp_private_la-elpa_generated_fortran_interfaces.lo PPFC src/solve_tridi/GPU/libelpa_openmp_private_la-mod_solve_tridi_col_gpu.lo PPFC src/solve_tridi/GPU/libelpa_openmp_private_la-mod_transform_columns_gpu.lo PPFC src/GPU/libelpa_openmp_private_la-mod_vendor_agnostic_ccl_layer.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/libelpa_openmp_private_la-mod_vendor_agnostic_general_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_blas_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/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/GPU/ROCm/libelpa_openmp_private_la-mod_rocsolver.lo PPFC src/GPU/ROCm/libelpa_openmp_private_la-mod_hip.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/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/libelpa_openmp_private_la-elpa_abstract_impl.lo PPFC src/helpers/libelpa_openmp_private_la-mod_mpi.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/libelpa_openmp_private_la-mod_check_monotony.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/helpers/libelpa_openmp_private_la-mod_blas_interfaces.lo PPFC src/solve_tridi/GPU/libelpa_openmp_private_la-mod_merge_systems_gpu.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/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/GPU/libelpa_openmp_private_la-mod_vendor_agnostic_utilities_layer.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_distribute_global_column_gpu.lo PPFC src/solve_tridi/libelpa_openmp_private_la-mod_solve_tridi.lo PPFC src/helpers/libelpa_openmp_private_la-mod_scalapack_interfaces.lo PPFC src/libelpa_openmp_private_la-elpa_autotune_impl.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/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/helpers/libelpa_openmp_private_la-matrix_plot.lo PPFC src/elpa1/libelpa_openmp_private_la-elpa1_compute_private.lo PPFC src/helpers/libelpa_openmp_private_la-mod_thread_affinity.lo PPFC src/GPU/libelpa_openmp_private_la-check_for_gpu.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/libelpa_openmp_private_la-mod_pack_unpack_cpu.lo PPFC src/helpers/libelpa_openmp_private_la-mod_query_gpu_settings.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/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/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/cholesky/libelpa_openmp_private_la-mod_elpa_cholesky.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_hermitian_multiply.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/libelpa_openmp_private_la-mod_elpa_pxgemm_multiply.lo PPFC src/elpa1/libelpa_openmp_private_la-elpa1_auxiliary.lo PPFC src/elpa1/libelpa_openmp_private_la-elpa1.lo PPFC src/elpa2/qr/libelpa_openmp_private_la-qr_utils.lo PPFC src/elpa2/qr/libelpa_openmp_private_la-elpa_qrkernels.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/general/libelpa_openmp_private_la-mod_elpa_skewsymmetric_blas.lo PPFC src/elpa2/GPU/SYCL/libelpa_openmp_private_la-interface_c_sycl_kernel.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/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/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_60 -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_60 -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_60', '-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 690.00 seconds. ---> Removed intermediate container 083bbc6a133a ---> 956e15dc8c0d Step 25/46 : COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/ ---> a69a5ab9fd3d Step 26/46 : RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build ---> Running in f454a1631afd ==================== 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 61.00 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 f454a1631afd ---> 37d4166bca52 Step 27/46 : COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ ---> 0dee3627a531 Step 28/46 : RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build ---> Running in 0050de91175a ==================== 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 88.00 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 24.00 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 21.00 seconds. Step libsmeagol took 0.00 seconds. ---> Removed intermediate container 0050de91175a ---> 6e6e4d9af7e3 Step 29/46 : COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ ---> b9e70092d4fb Step 30/46 : RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build ---> Running in 969c5e50ca59 ==================== 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 18.00 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 18.00 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 508.00 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 969c5e50ca59 ---> 8301fb68ef1c Step 31/46 : COPY ./tools/toolchain/scripts/stage9/ ./scripts/stage9/ ---> 9294adce2bf2 Step 32/46 : RUN ./scripts/stage9/install_stage9.sh && rm -rf ./build ---> Running in 26bf928b778e ==================== 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 128.00 seconds. ---> Removed intermediate container 26bf928b778e ---> 549b615d5073 Step 33/46 : WORKDIR /opt/cp2k ---> Running in c643098ecf9c ---> Removed intermediate container c643098ecf9c ---> d368ad03b682 Step 34/46 : COPY ./src ./src ---> b4a284bf788d Step 35/46 : COPY ./data ./data ---> 93380f952575 Step 36/46 : COPY ./tools/build_utils ./tools/build_utils ---> 8efefd77f0d9 Step 37/46 : COPY ./cmake ./cmake ---> a8db5af97e17 Step 38/46 : COPY ./CMakeLists.txt . ---> d7a4d23795d7 Step 39/46 : COPY ./tools/docker/scripts/build_cp2k.sh . ---> c84ec09bcdaf Step 40/46 : RUN ./build_cp2k.sh toolchain_cuda_P100 psmp ---> Running in a56c02b167ee ==================== 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: 60 -- 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: 60 - 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 (11.5s) -- Generating done (0.4s) -- Build files have been written to: /opt/cp2k/build Compiling CP2K ... done ---> Removed intermediate container a56c02b167ee ---> 4edcbf76a03e Step 41/46 : ARG TESTOPTS="" ---> Running in 067cf1bc4d92 ---> Removed intermediate container 067cf1bc4d92 ---> 0e5be8c5a6d3 Step 42/46 : COPY ./tests ./tests ---> 9d3d3a62e88b Step 43/46 : COPY ./tools/docker/scripts/test_regtest.sh ./ ---> 7da79546bde5 Step 44/46 : RUN /bin/bash -o pipefail -c " TESTOPTS='${TESTOPTS}' ./test_regtest.sh toolchain_cuda_P100 psmp |& tee report.log && rm -rf regtesting" ---> Running in ba792f08fd65 ./build/bin/cp2k.psmp: error while loading shared libraries: libopenblas.so.0: cannot open shared object file: No such file or directory ========== Running Regtests ========== + ./tests/do_regtest.py ./build/bin/ psmp --keepalive *************************** Testing started **************************** ----------------------------- Settings --------------------------------- MPI ranks: 2 OpenMP threads: 2 GPU devices: 1 Workers: 6 Timeout [s]: 400 Work base dir: /opt/cp2k/regtesting/TEST-2026-01-28_11-22-36 MPI exec: mpiexec -n {N} --bind-to none Smoke test: False Valgrind: False Keepalive: True Flag slow: False Debug: False Binary dir: /opt/cp2k/build/bin CP2K data dir: /opt/cp2k/data VERSION: psmp Flags: omp,libint,fftw3,libxc,elpa,parallel,scalapack,mpi_f08,cosma,xsmm,dbcsr_acc,sirius,offload_cuda,spla_gemm_offloading,libvdwxc,hdf5 ------------------------------------------------------------------------ Copying test files ... done Skipping UNIT/nequip_unittest because its requirements are not satisfied. Skipping UNIT/gx_ac_unittest because its requirements are not satisfied. Skipping MIMIC/regtest-qmmm because its requirements are not satisfied. Skipping xTB/regtest-tblite-gfn1-grad because its requirements are not satisfied. Skipping QS/regtest-spgr-id because its requirements are not satisfied. Skipping xTB/regtest-tblite-gfn1-periodic because its requirements are not satisfied. Skipping xTB/regtest-tblite-ipea1 because its requirements are not satisfied. Skipping xTB/regtest-tblite-gfn2 because its requirements are not satisfied. Skipping xTB/regtest-tblite-gfn1 because its requirements are not satisfied. Skipping Fist/regtest-ace because its requirements are not satisfied. Skipping QS/regtest-rpa-sigma because its requirements are not satisfied. Skipping TMC/regtest_ana_on_the_fly because its requirements are not satisfied. Skipping QS/regtest-cusolver because its requirements are not satisfied. Skipping QS/regtest-dlaf because its requirements are not satisfied. Skipping QS/regtest-dlaf-2 because its requirements are not satisfied. Skipping xTB/regtest-gfn0 because its requirements are not satisfied. Skipping xTB/regtest-gfn0-d because its requirements are not satisfied. Skipping xTB/regtest-gfn0-m1 because its requirements are not satisfied. Skipping xTB/regtest-gfn0-m2 because its requirements are not satisfied. Skipping xTB/regtest-gfn0-m3 because its requirements are not satisfied. Skipping xTB/regtest-gfn0-m4 because its requirements are not satisfied. Skipping QS/regtest-ec because its requirements are not satisfied. Skipping QS/regtest-gpw-1 because its requirements are not satisfied. Skipping QS/regtest-openpmd because its requirements are not satisfied. Skipping QS/regtest-gw-kpoints because its requirements are not satisfied. Skipping QS/regtest-mp2-grad-1 because its requirements are not satisfied. Skipping QS/regtest-gapw because its requirements are not satisfied. Skipping QS/regtest-pao-5 because its requirements are not satisfied. Skipping Fist/regtest-nequip because its requirements are not satisfied. Skipping QS/regtest-pexsi because its requirements are not satisfied. Skipping Fist/regtest-allegro because its requirements are not satisfied. Skipping QS/regtest-dft-vdw-corr-4 because its requirements are not satisfied. Skipping QS/regtest-smeagol-2 because its requirements are not satisfied. Skipping LIBTEST/libbqb because its requirements are not satisfied. Skipping LIBTEST/libvori because its requirements are not satisfied. Skipping QS/regtest-spgr because its requirements are not satisfied. Skipping Fist/regtest-spgr because its requirements are not satisfied. Skipping Fist/regtest-deepmd because its requirements are not satisfied. Skipping Fist/regtest-plumed2 because its requirements are not satisfied. Skipping Fist/regtest-quip because its requirements are not satisfied. Skipping QS/regtest-eht-guess because its requirements are not satisfied. Skipping QS/regtest-trexio because its requirements are not satisfied. Skipping QS/regtest-trexio-2 because its requirements are not satisfied. Skipping QS/regtest-rtbse-gxac because its requirements are not satisfied. Launched 365 test directories and 6 worker... >>> /opt/cp2k/regtesting/TEST-2026-01-28_11-22-36/UNIT/memory_utilities_unittest memory_utilities_unittest - OK ( 0.18 sec) <<< /opt/cp2k/regtesting/TEST-2026-01-28_11-22-36/UNIT/memory_utilities_unittest (1 of 365) done in 0.18 sec >>> /opt/cp2k/regtesting/TEST-2026-01-28_11-22-36/UNIT/gemm_square_unittest gemm_square_unittest - OK ( 0.18 sec) <<< /opt/cp2k/regtesting/TEST-2026-01-28_11-22-36/UNIT/gemm_square_unittest (2 of 365) done in 0.18 sec >>> /opt/cp2k/regtesting/TEST-2026-01-28_11-22-36/UNIT/parallel_rng_types_unittest parallel_rng_types_unittest - OK ( 0.25 sec) <<< /opt/cp2k/regtesting/TEST-2026-01-28_11-22-36/UNIT/parallel_rng_types_unittest (3 of 365) done in 0.25 sec >>> /opt/cp2k/regtesting/TEST-2026-01-28_11-22-36/UNIT/dbt_tas_unittest dbt_tas_unittest - OK ( 1.89 sec) <<< /opt/cp2k/regtesting/TEST-2026-01-28_11-22-36/UNIT/dbt_tas_unittest (4 of 365) done in 1.89 sec >>> /opt/cp2k/regtesting/TEST-2026-01-28_11-22-36/UNIT/dbt_unittest dbt_unittest - OK ( 3.17 sec) <<< /opt/cp2k/regtesting/TEST-2026-01-28_11-22-36/UNIT/dbt_unittest (5 of 365) done in 3.17 sec >>> /opt/cp2k/regtesting/TEST-2026-01-28_11-22-36/UNIT/libcp2k_unittest libcp2k_unittest - OK ( 4.17 sec) <<< /opt/cp2k/regtesting/TEST-2026-01-28_11-22-36/UNIT/libcp2k_unittest (6 of 365) done in 4.17 sec >>> /opt/cp2k/regtesting/TEST-2026-01-28_11-22-36/HP-DFT hp-dft_0eV.inp:M011 -236.4394597 OK ( 3.98 sec) hp-dft_0eV.inp:M126 - OK ( 3.98 sec) hp-dft_1eV.inp:M011 -238.2274179 OK ( 5.04 sec) hp-dft_1eV.inp:M126 - OK ( 5.04 sec) <<< /opt/cp2k/regtesting/TEST-2026-01-28_11-22-36/HP-DFT (7 of 365) done in 18.03 sec >>> /opt/cp2k/regtesting/TEST-2026-01-28_11-22-36/UNIT/grid_unittest grid_unittest - OK ( 20.89 sec) <<< /opt/cp2k/regtesting/TEST-2026-01-28_11-22-36/UNIT/grid_unittest (8 of 365) done in 20.89 sec >>> /opt/cp2k/regtesting/TEST-2026-01-28_11-22-36/QS/regtest-hf-3c h2o.inp -75.25508027 OK ( 2.87 sec) o2.inp -147.6247602 OK ( 3.15 sec) <<< /opt/cp2k/regtesting/TEST-2026-01-28_11-22-36/QS/regtest-hf-3c (9 of 365) done in 6.02 sec >>> /opt/cp2k/regtesting/TEST-2026-01-28_11-22-36/QS/regtest-monovalent ethane_stub.inp -7.708820675 OK ( 24.30 sec) <<< /opt/cp2k/regtesting/TEST-2026-01-28_11-22-36/QS/regtest-monovalent (10 of 365) done in 24.30 sec >>> /opt/cp2k/regtesting/TEST-2026-01-28_11-22-36/QS/regtest-moments-kpoints C2_pbe_scf_kp.inp 0.344 OK ( 19.55 sec) C2_pbe_moment_kp.inp 0.344 OK ( 3.75 sec) C2_pbe_moment_kpset.inp -7100 OK ( 2.38 sec) <<< /opt/cp2k/regtesting/TEST-2026-01-28_11-22-36/QS/regtest-moments-kpoints (11 of 365) done in 25.69 sec >>> /opt/cp2k/regtesting/TEST-2026-01-28_11-22-36/QS/regtest-double-hybrid-stress-laplace H2O_br89_mp2_an.inp 255477.0957 OK ( 10.22 sec) CH3_br89_mp2_an.inp -20343.56614 OK ( 14.12 sec) <<< /opt/cp2k/regtesting/TEST-2026-01-28_11-22-36/QS/regtest-double-hybrid-stress-laplace (12 of 365) done in 24.33 sec >>> /opt/cp2k/regtesting/TEST-2026-01-28_11-22-36/QS/regtest-tddfpt-sf h2o_pade.inp -6.92175 OK ( 16.95 sec) h2o_pbe.inp -6.95678 OK ( 3.59 sec) h2o_pbe0_col.inp 11.73433 OK ( 8.85 sec) h2o_pbe0_admm_pbex.inp 9.59331 OK ( 8.40 sec) h2o_pbe0_admm_none.inp 9.7416 OK ( 6.71 sec) <<< /opt/cp2k/regtesting/TEST-2026-01-28_11-22-36/QS/regtest-tddfpt-sf (13 of 365) done in 44.50 sec >>> /opt/cp2k/regtesting/TEST-2026-01-28_11-22-36/QS/regtest-tddfpt-sf-force h2o_pade_opt.inp -16.83108498 OK ( 46.84 sec) h2o_pbe_opt.inp -16.93819797 OK ( 34.55 sec) h2o_pbe0_opt.inp -16.94121129 OK ( 39.36 sec) <<< /opt/cp2k/regtesting/TEST-2026-01-28_11-22-36/QS/regtest-tddfpt-sf-force (14 of 365) done in 120.76 sec >>> /opt/cp2k/regtesting/TEST-2026-01-28_11-22-36/QS/regtest-tddfpt-4 test01.inp 0.976371 OK ( 10.52 sec) test02.inp 1.02132 OK ( 11.18 sec) test03.inp 1.02132 OK ( 9.32 sec) test04.inp 1.02641 OK ( 16.17 sec) test05.inp 1.01974 OK ( 12.81 sec) test06.inp 1.02171 OK ( 16.43 sec) test07.inp 1.01792 OK ( 10.81 sec) test08.inp 1.0312 OK ( 14.03 sec) test09.inp 1.01371 OK ( 18.86 sec) test10.inp 0.997064 OK ( 11.99 sec) test11.inp 1.05541 OK ( 11.81 sec) test12.inp 1.05058 OK ( 9.58 sec) test13.inp 1.05541 OK ( 9.24 sec) test14.inp 1.05058 OK ( 7.31 sec) test15.inp 1.09231 OK ( 15.10 sec) test16.inp 1.06367 OK ( 10.07 sec) test17.inp 1.70669 OK ( 7.41 sec) test18.inp 1.6967 OK ( 9.27 sec) test19.inp 1.21034 OK ( 10.00 sec) test20.inp 1.20983 OK ( 8.73 sec) test21.inp 1.05522 OK ( 11.40 sec) test22.inp 1.09138 OK ( 12.58 sec) test23.inp 1.09296 OK ( 10.41 sec) <<< /opt/cp2k/regtesting/TEST-2026-01-28_11-22-36/QS/regtest-tddfpt-4 (15 of 365) done in 265.02 sec >>> /opt/cp2k/regtesting/TEST-2026-01-28_11-22-36/ATOM/regtest-1 Ac.inp -24338.79103 OK ( 0.09 sec) Ag.inp -5315.691187 OK ( 0.32 sec) Al.inp -242.8152325 OK ( 0.20 sec) Am.inp -30427.7928 OK ( 0.34 sec) Ar.inp -526.6944468 OK ( 0.16 sec) As.inp -2260.822277 OK ( 0.23 sec) At.inp -21838.16713 OK ( 0.05 sec) Au.inp -19017.20379 OK ( 0.10 sec) Ba.inp -8135.267023 OK ( 0.08 sec) Be.inp -12.02866675 OK ( 0.04 sec) Bi.inp -21538.49206 OK ( 0.35 sec) B.inp -24.64299612 OK ( 0.19 sec) Bk.inp -29092.10294 OK ( 0.16 sec) Br.inp -2573.230345 OK ( 0.05 sec) Ca.inp -36.62434872 OK ( 0.09 sec) Cd.inp -4755.162251 OK ( 0.04 sec) Ce.inp -7580.953296 OK ( 0.13 sec) Cf.inp -32945.089 OK ( 0.09 sec) C.inp -37.80045348 OK ( 0.20 sec) Cl.inp -12.014422 OK ( 0.08 sec) Cm.inp -32145.5875 OK ( 0.09 sec) Co.inp -1380.064009 OK ( 0.14 sec) Cr.inp -1048.280115 OK ( 0.16 sec) Cs.inp -7783.852859 OK ( 0.23 sec) Cu.inp -1660.94758 OK ( 0.28 sec) Dy.inp -12424.35925 OK ( 0.21 sec) Er.inp -13365.37635 OK ( 0.17 sec) Es.inp -28975.41815 OK ( 0.04 sec) Eu.inp -11038.90094 OK ( 0.20 sec) Fe.inp -1269.185907 OK ( 0.05 sec) F.inp -24.15593024 OK ( 0.06 sec) Fm.inp -31274.34582 OK ( 0.16 sec) Fr.inp -24256.5335 OK ( 0.22 sec) Ga.inp -141.3051365 OK ( 0.07 sec) Gd.inp -10382.68767 OK ( 0.13 sec) Ge.inp -2076.605271 OK ( 0.32 sec) He.inp -2.855160426 OK ( 0.04 sec) Hf.inp -14315.15786 OK ( 0.10 sec) Hg.inp -18489.96942 OK ( 0.37 sec) H.inp -0.4576486485 OK ( 0.04 sec) Ho.inp -12061.46364 OK ( 0.20 sec) I.inp -6277.337938 OK ( 0.04 sec) In.inp -5742.002592 OK ( 0.28 sec) Ir.inp -16809.39285 OK ( 0.33 sec) K.inp -599.8947678 OK ( 0.04 sec) Kr.inp -1202.23854 OK ( 0.07 sec) La.inp -8907.178393 OK ( 0.08 sec) Li.inp -7.448964316 OK ( 0.03 sec) Lr.inp -33560.76145 OK ( 0.15 sec) Lu.inp -13847.75484 OK ( 0.10 sec) Md.inp -32034.92039 OK ( 0.13 sec) Mg.inp -199.838236 OK ( 0.04 sec) Mn.inp -1148.426746 OK ( 0.16 sec) Mo.inp -7.280764062 OK ( 0.09 sec) Na.inp -162.1643619 OK ( 0.44 sec) Nb.inp -3788.706945 OK ( 0.11 sec) Nd.inp -9285.360557 OK ( 0.32 sec) Ne.inp -128.7412924 OK ( 0.28 sec) Ni.inp -1507.584369 OK ( 0.30 sec) N.inp -54.32439274 OK ( 0.08 sec) No.inp -32781.06299 OK ( 0.09 sec) Np.inp -26324.22702 OK ( 0.08 sec) O.inp -74.91645222 OK ( 0.09 sec) Os.inp -16293.59374 OK ( 0.18 sec) Pa.inp -25009.63765 OK ( 0.17 sec) Pb.inp -19523.62004 OK ( 0.32 sec) Pd.inp -4937.941494 OK ( 0.34 sec) P.inp -341.0254221 OK ( 0.52 sec) Pm.inp -9651.249736 OK ( 0.21 sec) Po.inp -20670.5023 OK ( 0.17 sec) Pr.inp -8895.9693 OK ( 0.11 sec) Pt.inp -16995.85582 OK ( 0.11 sec) Pu.inp -27028.45989 OK ( 0.36 sec) Ra.inp -14723.1044 OK ( 0.06 sec) Rb.inp -2936.319637 OK ( 0.23 sec) Re.inp -15779.78313 OK ( 0.09 sec) Rh.inp -4682.99153 OK ( 0.06 sec) Rn.inp -21819.77638 OK ( 0.35 sec) Ru.inp -4438.88236 OK ( 0.19 sec) Sb.inp -6310.230408 OK ( 0.17 sec) Sc.inp -758.6652874 OK ( 0.14 sec) Se.inp -2401.12096 OK ( 0.24 sec) Si.inp -289.360567 OK ( 0.18 sec) S.inp -398.0932977 OK ( 0.20 sec) Sm.inp -10038.12256 OK ( 0.34 sec) Sn.inp -6019.814832 OK ( 0.18 sec) Sr.inp -3129.388219 OK ( 0.15 sec) Ta.inp -14795.4749 OK ( 0.21 sec) Tb.inp -11229.64912 OK ( 0.12 sec) Tc.inp -4206.714144 OK ( 0.09 sec) Te.inp -6614.277191 OK ( 0.27 sec) Th.inp -24362.66531 OK ( 0.32 sec) Ti.inp -849.0698698 OK ( 0.22 sec) Tl.inp -18964.98039 OK ( 0.10 sec) Tm.inp -12943.67323 OK ( 0.35 sec) U.inp -25598.13038 OK ( 0.42 sec) V.inp -941.6606751 OK ( 0.09 sec) W.inp -15283.01803 OK ( 0.21 sec) Xe.inp -5307.534782 OK ( 0.14 sec) Yb.inp -13395.79405 OK ( 0.12 sec) Y.inp -3333.557346 OK ( 0.11 sec) Zn.inp -1699.535304 OK ( 0.06 sec) Zr.inp -3536.662608 OK ( 0.16 sec) <<< /opt/cp2k/regtesting/TEST-2026-01-28_11-22-36/ATOM/regtest-1 (16 of 365) done in 17.68 sec >>> /opt/cp2k/regtesting/TEST-2026-01-28_11-22-36/QS/regtest-gpw-4 H2O-5.inp -17.14546536 OK ( 3.28 sec) H2O-6.inp -17.14603642 OK ( 1.16 sec) H2-geo-1.inp -0.5853180852 OK ( 1.86 sec) H2-geo-2.inp -1.123652437 OK ( 3.93 sec) H2-geo-3.inp -1.123645498 OK ( 3.03 sec) H2-geo-4.inp -1.091085736 OK ( 8.30 sec) H2-geo-5.inp -1.151548651 OK ( 10.81 sec) Cu.inp -64.51883503 OK ( 5.20 sec) H2O-debug-1.inp -8.120845918 OK ( 5.16 sec) H2O-debug-2.inp -16.00183627 OK ( 4.69 sec) H2O-debug-3.inp -15.74262975 OK ( 2.46 sec) H2O-debug-4.inp -15.74262975 OK ( 2.36 sec) H2O-debug-5.inp -0.5351298661 OK ( 7.69 sec) H2O-debug-6.inp -0.5351259941 OK ( 9.77 sec) H2O-debug-7.inp -34.0112205 OK ( 8.70 sec) H2O-debug-8.inp -0.4829712308 OK ( 5.16 sec) C2H4-meta.inp -14.34745108 OK ( 6.38 sec) test-pdb.inp -115.7799696 OK ( 4.16 sec) H2O+SC.inp - OK ( 3.39 sec) spin_restraint.inp -4.638751145 OK ( 11.25 sec) H2O-meta_g.inp -17.16168354 OK ( 4.88 sec) H2O-meta_hydro.inp - RUNTIME FAIL ( 1.55 sec) H2O-7.inp -17.14737299 OK ( 4.16 sec) H2O_wavelet_free.inp -16.59417145 OK ( 1.43 sec) H2O_wavelet_free2.inp -16.58217277 OK ( 0.90 sec) H2O_wavelet_XZ.inp -16.59433277 OK ( 16.35 sec) NO2-EFG-1.inp 0.289520635 OK ( 2.28 sec) H2O-8.inp -16.99998002 OK ( 1.25 sec) H2O-9.inp -17.16151289 OK ( 2.63 sec) H.inp -0.4034550831 OK ( 1.42 sec) basis_none_1.inp -17.10979009 OK ( 10.38 sec) basis_none_2.inp -17.1109803 OK ( 1.82 sec) cell-1.inp -21.04955836 OK ( 1.02 sec) cell-2.inp -21.04965587 OK ( 0.85 sec) He3_multi_ddapc.inp -7.583748827 OK ( 6.06 sec) N.inp -9.66927782 OK ( 1.64 sec) N_notfixedMM.inp -9.660800479 OK ( 0.52 sec) h2o-otdiag.inp -17.09951347 OK ( 10.07 sec) h2o-diag.inp -16.10105776 OK ( 0.33 sec) h2o-diag-sub.inp -17.10796281 OK ( 0.76 sec) h2o-otdiag-lsd.inp -12.43939517 OK ( 8.49 sec) H2O-extpot.inp -17.14000272 OK ( 2.93 sec) H-extpot.inp 0.3675831492 OK ( 0.64 sec) H2O-analytic_vee.inp -17.16508983 OK ( 2.67 sec) H2O-read_cube.inp -17.16506959 OK ( 2.44 sec) 2H2O_meta_welltemp.inp -34.16302155 OK ( 5.14 sec) ND3_meta_welltemp.inp -11.80921592 OK ( 1.61 sec) H2O-gapw.inp -17.13880432 OK ( 1.80 sec) <<< /opt/cp2k/regtesting/TEST-2026-01-28_11-22-36/QS/regtest-gpw-4 (17 of 365) done in 204.79 sec >>> /opt/cp2k/regtesting/TEST-2026-01-28_11-22-36/QS/regtest-tddfpt-force-gapw h2o_f01.inp 0.138356 OK ( 13.34 sec) h2o_f01_coulomb_only.inp 1.01128 OK ( 9.26 sec) h2o_f01_pbe_gapwxc.inp 0.138361 OK ( 7.43 sec) h2o_f01_pbe.inp 0.14115 OK ( 9.63 sec) h2o_f02_coulomb_only.inp 0.202091 OK ( 8.04 sec) h2o_t01.inp - OK ( 14.83 sec) h2o_t02.inp - OK ( 17.74 sec) h2o_t03.inp - OK ( 19.86 sec) h2o_t04.inp - OK ( 39.13 sec) h2o_t05.inp - OK ( 10.39 sec) h2o_t06.inp - OK ( 9.48 sec) h2o_t07.inp - OK ( 14.90 sec) h2o_t08.inp - OK ( 15.97 sec) h2o_t09.inp - OK ( 6.87 sec) h2o_t10.inp - OK ( 9.57 sec) h2o_t11.inp - OK ( 11.70 sec) h2o_t12.inp - OK ( 11.70 sec) bnt1.inp - OK ( 10.89 sec) bnt2.inp - OK ( 6.97 sec) bnt3.inp - OK ( 6.30 sec) ft1.inp - OK ( 20.36 sec) ft2.inp - OK ( 12.35 sec) ft3.inp - OK ( 15.84 sec) <<< /opt/cp2k/regtesting/TEST-2026-01-28_11-22-36/QS/regtest-tddfpt-force-gapw (18 of 365) done in 302.57 sec >>> /opt/cp2k/regtesting/TEST-2026-01-28_11-22-36/QS/regtest-debug-5 h2o_dip12.inp 0.1975508922 OK ( 9.40 sec) h2o_dip13.inp 0.1490383186 OK ( 5.68 sec) h2o_dip13b.inp 0.1516718316 OK ( 7.48 sec) h2o_dip13c.inp 0.1686271948 OK ( 9.07 sec) h2o_dip14.inp 0.8157458231 OK ( 16.17 sec) h2o_dip15.inp 0.1769969799 OK ( 6.36 sec) h2o_dip15b.inp 0.1532607085 OK ( 10.72 sec) h2o_dip16.inp 0.1571280934 OK ( 4.85 sec) h2o_dip16b.inp 0.1312796511 OK ( 9.14 sec) h2o_dip17.inp 0.1057790503 OK ( 7.10 sec) h2o_dip18.inp 0.1642328389 OK ( 6.23 sec) h2o_dip19.inp 0.1320112226 OK ( 9.93 sec) h2o_dip20.inp 0.2606203972 OK ( 14.01 sec) h2o_dip21.inp 0.176823912 OK ( 11.26 sec) h2o_dip22.inp 0.1352091642 OK ( 12.74 sec) h2o_dip23.inp 0.2926687791 OK ( 13.09 sec) h2o_dip24.inp 0.1434277933 OK ( 11.69 sec) h2o_dip25.inp 0.1490383186 OK ( 11.31 sec) h2o_dip26.inp 0.8571829439 OK ( 22.40 sec) h2o_dip27.inp 0.8535842331 OK ( 13.70 sec) h2o_dip28.inp 0.8448106301 OK ( 17.76 sec) h2o_dip32.inp 0.7482232589 OK ( 10.56 sec) h2o_dip35.inp 0.1522249946 OK ( 4.96 sec) h2o_dip36.inp 0.1522250782 OK ( 10.27 sec) h2o_dip37.inp 0.1477315732 OK ( 10.20 sec) h2o_dip38.inp -0.1578915708 OK ( 25.46 sec) <<< /opt/cp2k/regtesting/TEST-2026-01-28_11-22-36/QS/regtest-debug-5 (19 of 365) done in 291.53 sec >>> /opt/cp2k/regtesting/TEST-2026-01-28_11-22-36/QS/regtest-tddfpt-force-3 h2o_f21.inp -17.18917903 OK ( 25.22 sec) h2o_f22.inp -17.20665852 OK ( 15.05 sec) h2o_f23.inp -16.71305486 OK ( 28.72 sec) h2o_f24.inp -17.20659625 OK ( 27.18 sec) h2o_f26.inp -16.75786294 OK ( 17.35 sec) h2o_f27.inp -16.75663935 OK ( 25.35 sec) h2o_f28.inp -16.74272726 OK ( 15.97 sec) h2o_f29.inp -17.20900691 OK ( 11.86 sec) h2o_f30.inp -17.20340628 OK ( 22.27 sec) h2o_f31.inp -17.21362922 OK ( 19.68 sec) h2o_f32.inp -17.21067863 OK ( 18.24 sec) h2o_f33.inp -16.75717078 OK ( 22.35 sec) h2o_f34.inp -16.75710416 OK ( 24.72 sec) h2o_f35.inp - RUNTIME FAIL ( 1.19 sec) h2o_f36.inp -16.6827279 OK ( 27.14 sec) <<< /opt/cp2k/regtesting/TEST-2026-01-28_11-22-36/QS/regtest-tddfpt-force-3 (20 of 365) done in 302.28 sec >>> /opt/cp2k/regtesting/TEST-2026-01-28_11-22-36/Fist/regtest-7-1 uo2_shell_nve.inp -118.5207986 OK ( 1.38 sec) uo2_shell_nve_r.inp -118.5271868 OK ( 1.04 sec) uo2_shell_nvt.inp -118.4916179 OK ( 0.98 sec) uo2_shell_nvt_res.inp -118.4522337 OK ( 1.59 sec) uo2_shell_nvt_res_2.inp -118.4563662 OK ( 1.49 sec) uo2_shell_npti_b.inp -118.4746018 OK ( 1.04 sec) uo2_shell_npti.inp -118.4799803 OK ( 1.07 sec) uo2_shell_npt300.inp -118.4805435 OK ( 0.96 sec) uo2_shell_npt_msd.inp -118.5007665 OK ( 0.11 sec) uo2_nvt-1.inp -14.81870643 OK ( 0.54 sec) uo2_nvt.inp -14.81239534 OK ( 0.30 sec) uo2_nvt_0.inp -0.400382176 OK ( 0.44 sec) uo2_nvt_1.inp -7.090952132 OK ( 0.22 sec) uo2_nvt_2.inp -7.086975166 OK ( 0.41 sec) uo2_nvt_3.inp -7.079331274 OK ( 0.41 sec) uo2_nvt_4.inp -7.083256549 OK ( 0.43 sec) uo2_shell_nvt_shnose.inp -118.4908395 OK ( 1.01 sec) uo2_shell_nvt_shnose_r.inp -118.4569796 OK ( 1.04 sec) uo2_shell_nvt_shnose_b.inp -118.4801594 OK ( 1.14 sec) uo2_shell_nvt_shnose_c.inp -118.4826098 OK ( 1.06 sec) uo2_shell_nvt_shnosemass.inp -118.4801594 OK ( 1.14 sec) uo2_shell_nvt_shnosemass_r.inp -118.4393371 OK ( 1.16 sec) uo2_shell_nve_shnose.inp -118.4865997 OK ( 1.40 sec) uo2_shell_nvt_tkind.inp -118.4916179 OK ( 0.93 sec) uo2_shell_nvt_tkind_1.inp -118.4916179 OK ( 0.93 sec) uo2_shell_nvt_shCSVR.inp -118.475372 OK ( 0.92 sec) uo2_shell_nvt_shCSVR_NOSE.inp -118.4908395 OK ( 1.01 sec) uo2_shell_nvt_shCSVR_R.inp -118.4341293 OK ( 1.00 sec) uo2_shell_npe_1.inp -118.5204831 OK ( 0.98 sec) uo2_shell_npe_2.inp -118.4831922 OK ( 1.19 sec) uo2_shell_npe_2res.inp -118.4476114 OK ( 1.41 sec) uo2_shell_npe_3.inp -118.5126748 OK ( 1.22 sec) uo2_shell_npe_4.inp -118.5129457 OK ( 1.10 sec) uo2_shell_npe_5.inp -118.4817555 OK ( 1.12 sec) uo2_shell_npe_6.inp -118.4832738 OK ( 1.18 sec) uo2_shell_nve_vdt.inp -118.5287147 OK ( 2.29 sec) uo2_shell_nve_vdt_r.inp -118.5253194 OK ( 2.31 sec) uo2_shell_npt_vdt.inp -118.2649701 OK ( 2.57 sec) uo2_shell_npt_vdt_2.inp -117.9980803 OK ( 2.58 sec) uo2_shell_nve_dsc.inp -117.6743976 OK ( 1.85 sec) uo2_shell_npt_dsc.inp -118.0682365 OK ( 4.27 sec) uo2_shell_nve_zbl.inp -118.4823043 OK ( 1.70 sec) uo2_shell_nve_cascade.inp -118.4976939 OK ( 1.56 sec) UO2-4x4x4-core-forces.inp 3.313539e-12 OK ( 0.74 sec) UO2-4x4x4-core-shell-debug.inp 2.143704e-06 OK ( 1.28 sec) UO2-4x4x4-shell-forces.inp 6.135814e-12 OK ( 0.86 sec) UO2-4x4x4-autofit.inp -948.2409502 OK ( 0.98 sec) UO2-2x2x2-conn_user.inp 1 OK ( 0.33 sec) UO2-2x2x2-conn_user_nvt.inp -77.45103639 OK ( 0.37 sec) UO2-2x2x2-coord-0.inp -77.46109647 OK ( 0.16 sec) UO2-2x2x2-coord-1.inp -77.46109647 OK ( 0.18 sec) UO2-2x2x2-coord-2.inp -77.46109647 OK ( 0.18 sec) UO2-2x2x2-coord-3.inp -77.46109647 OK ( 0.17 sec) UO2-2x2x2-coord-scaled-1.inp -77.46109648 OK ( 0.17 sec) <<< /opt/cp2k/regtesting/TEST-2026-01-28_11-22-36/Fist/regtest-7-1 (21 of 365) done in 57.90 sec >>> /opt/cp2k/regtesting/TEST-2026-01-28_11-22-36/QS/regtest-rtp-5 H2O-dens-pulse-1.inp -17.16754063 OK ( 6.58 sec) H2O-dens-pulse-2.inp -17.17094396 OK ( 2.64 sec) H2O-dens-pulse-3.inp -17.17097877 OK ( 2.62 sec) H2O-dens-pulse-4.inp -17.17778822 OK ( 2.43 sec) H2O-dens-pulse-5.inp -17.16699565 OK ( 2.06 sec) H2O-uks-dens-pulse-1.inp -17.16754063 OK ( 4.23 sec) H2O-uks-dens-pulse-2.inp -17.17094397 OK ( 4.15 sec) H2O-uks-dens-pulse-3.inp -17.17097877 OK ( 4.83 sec) H2O-uks-dens-pulse-4.inp -17.17778822 OK ( 4.23 sec) H2O-uks-dens-pulse-5.inp -17.16699568 OK ( 5.73 sec) H2O-charged-dens-pulse-1.inp -16.80277137 OK ( 6.73 sec) H2O-charged-dens-pulse-2.inp -16.80344506 OK ( 6.02 sec) H2O-charged-dens-pulse-3.inp -16.80402085 OK ( 6.09 sec) H2O-charged-dens-pulse-4.inp -16.81031776 OK ( 4.87 sec) H2O-charged-dens-pulse-5.inp -16.80215385 OK ( 4.78 sec) H2O-wfn-mix-dens-pulse-1.inp -16.80397943 OK ( 35.58 sec) H2O-mom-dens-pulse-1.inp -16.77310344 OK ( 13.10 sec) H2O-periodic-dens-pulse-1.inp -17.17071489 OK ( 4.32 sec) H2O-periodic-dens-pulse-2.inp -17.16724674 OK ( 4.94 sec) si8-smearing-rtp-dens.inp - RUNTIME FAIL ( 1.07 sec) si8-smearing-rtp-dens-pulse-1.inp - RUNTIME FAIL ( 1.17 sec) H2O-dens-restart.inp -17.17842705 OK ( 4.56 sec) H2O-uks-dens-restart.inp -17.17842705 OK ( 2.18 sec) H2O-charged-dens-restart.inp -16.81087707 OK ( 2.84 sec) H2O-periodic-dens-restart.inp -17.17819966 OK ( 1.99 sec) si8-smearing-rtp-dens-restart.inp - RUNTIME FAIL ( 1.09 sec) <<< /opt/cp2k/regtesting/TEST-2026-01-28_11-22-36/QS/regtest-rtp-5 (22 of 365) done in 140.84 sec >>> /opt/cp2k/regtesting/TEST-2026-01-28_11-22-36/QS/regtest-hfx H2O-hfx-1.inp -75.88215405 OK ( 2.82 sec) H2O-hfx-2.inp -75.88215405 OK ( 1.88 sec) H2O-hfx-3.inp -75.9481666 OK ( 2.32 sec) CH-hfx-md.inp -38.26470346 OK ( 7.75 sec) CH-hfx-md-2.inp -38.26470346 OK ( 5.28 sec) H2O_pw.inp -3.790936332 OK ( 4.58 sec) H2O_pw_a.inp -3.859607725 OK ( 4.18 sec) H2O_pw_b.inp -1.922514227 OK ( 3.12 sec) 4H2O-disk.inp - RUNTIME FAIL ( 6.14 sec) 4H2O-mix-disk-ram.inp - RUNTIME FAIL ( 6.89 sec) 4H2O-mix-disk-ram-on-the-fly.inp - RUNTIME FAIL ( 6.79 sec) H2-hfx-rtp.inp -0.7669353208 OK ( 7.51 sec) H2-hfx-emd.inp -0.7669356591 OK ( 6.47 sec) H2O-hfx-emd.inp -16.87592804 OK ( 23.48 sec) H2O-hfx-emd-restart.inp -16.87592804 OK ( 7.74 sec) H2O-hfx-emd-ngs.inp -15.85810933 OK ( 10.05 sec) H2O-hfx-atprop.inp -16.95511513 OK ( 2.12 sec) H2O-hfx-ls-emd.inp -16.83980279 OK ( 17.40 sec) H2O-hfx-ls-rtp.inp -16.83980778 OK ( 11.73 sec) H2O-hfx-ls-rtp-bch.inp -16.83980778 OK ( 11.07 sec) H2O-hfx-ls-emd-bch.inp -16.8398024 OK ( 13.19 sec) H2O-hfx-ls-emd-ngs.inp -16.78607911 OK ( 16.60 sec) H2-full.inp - RUNTIME FAIL ( 2.83 sec) H2-ADMM-full.inp - RUNTIME FAIL ( 3.83 sec) <<< /opt/cp2k/regtesting/TEST-2026-01-28_11-22-36/QS/regtest-hfx (23 of 365) done in 185.78 sec >>> /opt/cp2k/regtesting/TEST-2026-01-28_11-22-36/QS/regtest-tddfpt-force h2o_f01.inp -16.9707221 OK ( 23.29 sec) h2o_f02.inp -17.00582466 OK ( 17.72 sec) h2o_f03.inp -17.00548875 OK ( 14.89 sec) h2o_f04.inp -17.10679698 OK ( 11.53 sec) h2o_f05.inp -17.09136193 OK ( 8.53 sec) h2o_f06.inp -16.55487975 OK ( 30.95 sec) h2o_f07.inp -17.00806156 OK ( 23.65 sec) h2o_f08.inp -17.12526296 OK ( 14.14 sec) h2o_f09.inp -17.21975281 OK ( 15.64 sec) h2o_f10.inp -17.0295482 OK ( 18.28 sec) h2o_f10b.inp -17.08503046 OK ( 15.83 sec) h2o_tddfpt_newtonx.inp -17.22207884 OK ( 14.51 sec) h2o_statefollow.inp -17.23201552 OK ( 19.10 sec) <<< /opt/cp2k/regtesting/TEST-2026-01-28_11-22-36/QS/regtest-tddfpt-force (24 of 365) done in 228.08 sec >>> /opt/cp2k/regtesting/TEST-2026-01-28_11-22-36/QS/regtest-debug-7 ch2o_gapw_t1.inp 48.32217358 OK ( 19.88 sec) ch2o_gapw_t2.inp 52.30346377 OK ( 14.88 sec) ch2o_gapw_t3.inp 51.40199092 OK ( 18.60 sec) ch2o_gapw_t4.inp 50.96235797 OK ( 29.68 sec) h2o_gapw_t5.inp 10.73255914 OK ( 12.26 sec) h2o_gapw_t6.inp 15.47954145 OK ( 16.25 sec) h2o_gapw_t7.inp 9.990339899 OK ( 39.72 sec) ch2o_gapw_xc_t1.inp 53.13445204 OK ( 15.20 sec) ch2o_gapw_xc_t2.inp 52.29886983 OK ( 17.30 sec) ch2o_gapw_xc_t3.inp 51.39783083 OK ( 21.59 sec) ch2o_gapw_xc_t4.inp 50.95886486 OK ( 21.25 sec) h2o_gapw_xc_t5.inp 10.80043069 OK ( 11.03 sec) h2o_gapw_xc_t6.inp 9.937815345 OK ( 33.69 sec) <<< /opt/cp2k/regtesting/TEST-2026-01-28_11-22-36/QS/regtest-debug-7 (25 of 365) done in 271.33 sec >>> /opt/cp2k/regtesting/TEST-2026-01-28_11-22-36/DFTB/regtest-scc ch2o-1.inp -5.762509627 OK ( 2.65 sec) ch2o-2.inp -5.750873689 OK ( 0.37 sec) ch2o-3.inp -5.754630608 OK ( 1.14 sec) H+.inp 0.2349995295 OK ( 0.67 sec) ch2o-4.inp -5.750873916 OK ( 2.82 sec) ch2o-5.inp -5.754630732 OK ( 4.87 sec) ch2o.inp -5.750873918 OK ( 0.22 sec) ch2o-r.inp -5.750873918 OK ( 0.14 sec) ch2o-p.inp -5.750873918 OK ( 1.00 sec) co.inp -5.049808951 OK ( 0.54 sec) h2o-1.inp - RUNTIME FAIL ( 0.91 sec) h2o-2.inp - RUNTIME FAIL ( 0.87 sec) h2o-3.inp - RUNTIME FAIL ( 4.42 sec) h2o-4.inp - RUNTIME FAIL ( 0.88 sec) h2o.inp - RUNTIME FAIL ( 1.11 sec) h2o_hb_corr.inp -12.22019538 OK ( 7.64 sec) ch2o-ot1.inp -5.758177607 OK ( 3.50 sec) ch2o-ot2.inp -5.753139362 OK ( 0.79 sec) ch2o-ot3.inp -5.742387139 OK ( 0.48 sec) ch2o-ot4.inp -5.714822833 OK ( 0.44 sec) ch2o-ot6.inp -5.757344963 OK ( 0.57 sec) h2o-5.inp - RUNTIME FAIL ( 0.84 sec) test-lsd.inp -5.758787025 OK ( 5.74 sec) fa_atprop.inp -5.754630732 OK ( 0.76 sec) fa2_atprop.inp -5.750873918 OK ( 0.15 sec) h2o_atprop.inp - RUNTIME FAIL ( 0.82 sec) h2o_md.inp - RUNTIME FAIL ( 0.77 sec) h2o_emd.inp -4.065227542 OK ( 10.16 sec) h2o_rtp.inp -4.065528557 OK ( 3.58 sec) c2h2_emd_mix.inp -3.915844418 OK ( 17.75 sec) h2o_hb_corr_1.inp -12.22019538 OK ( 6.74 sec) h2o_hb_corr_2.inp -12.22963139 OK ( 3.39 sec) h2o_disp1.inp - RUNTIME FAIL ( 0.97 sec) h2o_disp2.inp - RUNTIME FAIL ( 1.37 sec) h2o_disp3.inp - RUNTIME FAIL ( 1.27 sec) h2o-6.inp - RUNTIME FAIL ( 5.14 sec) h2o-7.inp - RUNTIME FAIL ( 5.60 sec) h2o-atprop1.inp - RUNTIME FAIL ( 1.19 sec) h2o-atprop2.inp - RUNTIME FAIL ( 1.28 sec) h2o-atprop3.inp - RUNTIME FAIL ( 1.07 sec) c_kp1.inp -13.76936385 OK ( 1.62 sec) c_kp2.inp -13.76786046 OK ( 1.92 sec) <<< /opt/cp2k/regtesting/TEST-2026-01-28_11-22-36/DFTB/regtest-scc (26 of 365) done in 108.16 sec >>> /opt/cp2k/regtesting/TEST-2026-01-28_11-22-36/QS/regtest-as-1 h2_gapw_2-2.inp:E_total -1.127034819 OK ( 3.92 sec) h2_gapw_2-2.inp:M092 4.08763868 OK ( 3.92 sec) h2_gapw_2-3.inp:E_total -1.127034819 OK ( 2.34 sec) h2_gapw_2-3.inp:M092 6.34131299 OK ( 2.34 sec) h2_gapw_2-4.inp:E_total -1.127034819 OK ( 2.27 sec) h2_gapw_2-4.inp:M092 10.57998079 OK ( 2.27 sec) h2_gapw_pp_2-2.inp:E_total -1.126093432 OK ( 1.93 sec) h2_gapw_pp_2-2.inp:M092 4.08440576 OK ( 1.93 sec) h2_gapw_pp_2-3.inp:E_total -1.126093432 OK ( 1.94 sec) h2_gapw_pp_2-3.inp:M092 6.33491632 OK ( 1.94 sec) h2_gapw_pp_2-4.inp:E_total -1.126093432 OK ( 2.17 sec) h2_gapw_pp_2-4.inp:M092 10.58498318 OK ( 2.17 sec) h2_gpw_pp_2-2.inp:E_total -1.12622646 OK ( 1.61 sec) h2_gpw_pp_2-2.inp:M092 4.08481738 OK ( 1.61 sec) h2_gpw_pp_2-3.inp:E_total -1.12622646 OK ( 1.73 sec) h2_gpw_pp_2-3.inp:M092 6.33543946 OK ( 1.73 sec) h2_gpw_pp_2-4.inp:E_total -1.12622646 OK ( 1.86 sec) h2_gpw_pp_2-4.inp:M092 10.58533205 OK ( 1.86 sec) h2o_gapw_2-2.inp:E_total -76.01197041 OK ( 5.63 sec) h2o_gapw_2-2.inp:M092 77.48403318 OK ( 5.63 sec) ch2_gapw_2-3.inp:E_total -38.91914381 OK ( 4.18 sec) ch2_gapw_2-3.inp:M092 50.38752327 OK ( 4.18 sec) ch2_gapw_pp_2-3.inp:E_total -6.516462275 OK ( 5.60 sec) ch2_gapw_pp_2-3.inp:M092 17.95445523 OK ( 5.60 sec) ch2_gpw_pp_2-3.inp:E_total -6.516829326 OK ( 4.19 sec) ch2_gpw_pp_2-3.inp:M092 17.9551329 OK ( 4.19 sec) <<< /opt/cp2k/regtesting/TEST-2026-01-28_11-22-36/QS/regtest-as-1 (27 of 365) done in 78.75 sec >>> /opt/cp2k/regtesting/TEST-2026-01-28_11-22-36/QS/regtest-gpw-3 H+.inp 0.01842623371 OK ( 1.21 sec) H+.TI.inp 0.01842623371 OK ( 0.38 sec) He2H-.inp -0.6421958451 OK ( 1.65 sec) H+-bloechl.inp 0.01842328533 OK ( 0.83 sec) He2H-bloechl-md.inp -0.5385580772 OK ( 0.61 sec) He2H-bloechl.inp -0.3399844872 OK ( 0.28 sec) H2O-bloechl.inp -17.15579834 OK ( 2.74 sec) H2O-bloechl-Spl.inp -17.15578543 OK ( 1.77 sec) H2O-bloechl-restraint.inp -17.14839328 OK ( 1.89 sec) CN.inp 0.751382 OK ( 2.15 sec) rsgrid-dist-1.inp - RUNTIME FAIL ( 2.41 sec) 2H2O_bsse.inp -0.000221 OK ( 4.07 sec) 2H2O_bsse_r.inp -0.000221 OK ( 0.92 sec) 3H2O_bsse.inp - RUNTIME FAIL ( 3.13 sec) 3H2O_bsse_multi_LIST.inp - RUNTIME FAIL ( 6.42 sec) OH-H2O-bsse.inp -0.112213 OK ( 23.99 sec) H2O-langevin-1.inp -17.14549194 OK ( 1.09 sec) H2O-langevin-2.inp -17.14566019 OK ( 0.85 sec) H2O-ref-1.inp -17.14023455 OK ( 1.50 sec) H2O-ref-2.inp -17.14023456 OK ( 0.78 sec) H2O-ata.inp -17.14619636 OK ( 1.00 sec) CN-lowdin.inp 1 OK ( 1.92 sec) H-ROKS.inp -0.4743734409 OK ( 1.79 sec) N-ROKS.inp -9.728618982 OK ( 1.30 sec) O2-ROKS.inp -31.8628925 OK ( 4.55 sec) H+solv1.inp -0.1046040392 OK ( 2.14 sec) H2O-solv.inp -14.76967242 OK ( 2.21 sec) H2O-solv2.inp -14.76967242 OK ( 1.67 sec) H2O-xc_none.inp -13.34544294 OK ( 3.41 sec) dynamics.inp -15.53408184 OK ( 0.78 sec) CH3OH.inp - OK ( 2.53 sec) rsgrid-dist-2.inp -17.15330029 OK ( 2.20 sec) rsgrid-dist-3.inp -16.47649111 OK ( 10.61 sec) dynamics-2.inp -17.19699428 OK ( 2.18 sec) ghost_overlap.inp -17.10554013 OK ( 1.95 sec) ghost_overlap_vdw.inp -17.1056153 OK ( 0.85 sec) NO2-mulliken.inp 1 OK ( 1.98 sec) NO2-lowdin.inp 1 OK ( 1.88 sec) O2-UKS-GPW-relax_multip.inp -31.8650921 OK ( 1.24 sec) H2O-UKS-GPW-relax_multip.inp -17.15478069 OK ( 4.03 sec) O2-UKS-OTdiag-relax_multip.inp -31.8650921 OK ( 39.99 sec) CeO2.inp -64.41562845 OK ( 5.00 sec) <<< /opt/cp2k/regtesting/TEST-2026-01-28_11-22-36/QS/regtest-gpw-3 (28 of 365) done in 153.87 sec >>> /opt/cp2k/regtesting/TEST-2026-01-28_11-22-36/Fist/regtest-opt geo_opt_bfgs.inp - RUNTIME FAIL ( 0.97 sec) geo_opt_cg_2pnt.inp -35.28242212 OK ( 0.78 sec) geo_opt_cg_fit.inp -35.28242213 OK ( 0.92 sec) geo_opt_cg_gold.inp -35.28242213 OK ( 0.83 sec) geo_opt_lbfgs.inp -35.28242213 OK ( 0.25 sec) cell_opt_direct_bfgs.inp - RUNTIME FAIL ( 0.90 sec) cell_opt_direct_cg_2pnt.inp -35.64408421 OK ( 0.92 sec) cell_opt_direct_cg_gold.inp -35.6440842 OK ( 2.41 sec) cell_opt_direct_lbfgs.inp -35.6440842 OK ( 0.38 sec) cell_opt_bfgs_geo_opt_bfgs.inp - RUNTIME FAIL ( 0.95 sec) cell_opt_bfgs_geo_opt_lbfgs.inp -35.64408415 OK ( 2.04 sec) cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -35.6440842 OK ( 3.93 sec) cell_opt_cg_2pnt_geo_opt_lbfgs.inp -35.6440842 OK ( 3.37 sec) cell_opt_lbfgs_geo_opt_lbfgs.inp -35.6440842 OK ( 1.34 sec) cs_geo_opt_bfgs.inp - RUNTIME FAIL ( 0.80 sec) cs_geo_opt_cg_2pnt.inp -34.16577586 OK ( 0.92 sec) cs_geo_opt_cg_fit.inp -34.16577584 OK ( 1.23 sec) cs_geo_opt_cg_gold.inp -34.16577584 OK ( 1.48 sec) cs_geo_opt_lbfgs.inp -34.16577567 OK ( 0.23 sec) cs_cell_opt_direct_bfgs.inp - RUNTIME FAIL ( 0.99 sec) cs_cell_opt_direct_cg_2pnt.inp -34.18739587 OK ( 0.95 sec) cs_cell_opt_direct_cg_gold.inp -34.18739587 OK ( 2.81 sec) cs_cell_opt_direct_lbfgs.inp -34.18739587 OK ( 0.35 sec) cs_cell_opt_bfgs_geo_opt_bfgs.inp - RUNTIME FAIL ( 0.81 sec) cs_cell_opt_bfgs_geo_opt_lbfgs.inp -34.1873957 OK ( 1.44 sec) cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -34.18739586 OK ( 2.35 sec) cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp -34.18739587 OK ( 1.80 sec) cs_cell_opt_lbfgs_geo_opt_lbfgs.inp -34.18739578 OK ( 1.03 sec) mc_cs_geo_opt_lbfgs.inp -136.6631049 OK ( 0.62 sec) cell_sym_cubic.inp -129.1224791 OK ( 2.38 sec) cell_sym_hexagonal_gamma_120.inp -129.0520653 OK ( 3.08 sec) cell_sym_hexagonal_gamma_60.inp -129.0520653 OK ( 2.79 sec) cell_sym_hexagonal.inp -129.0520653 OK ( 1.82 sec) cell_sym_monoclinic.inp -129.2863703 OK ( 1.90 sec) cell_sym_monoclinic_gamma_ab.inp -129.2369267 OK ( 1.58 sec) cell_sym_none.inp -129.2863703 OK ( 2.10 sec) cell_sym_orthorhombic.inp -129.2863695 OK ( 2.19 sec) cell_sym_rhombohedral.inp -129.0343711 OK ( 1.81 sec) cell_sym_tetragonal_ab.inp -129.2369243 OK ( 1.73 sec) cell_sym_tetragonal_ac.inp -129.2219503 OK ( 1.49 sec) cell_sym_tetragonal_bc.inp -129.1231861 OK ( 1.53 sec) cell_sym_tetragonal.inp -129.2369243 OK ( 1.83 sec) cell_sym_triclinic.inp -129.2863703 OK ( 2.20 sec) cell_opt_constraint_none.inp -1210.562919 OK ( 1.31 sec) cell_opt_constraint_xy.inp -1210.460826 OK ( 0.95 sec) cell_opt_constraint_z.inp -1210.524637 OK ( 0.86 sec) <<< /opt/cp2k/regtesting/TEST-2026-01-28_11-22-36/Fist/regtest-opt (29 of 365) done in 69.36 sec >>> /opt/cp2k/regtesting/TEST-2026-01-28_11-22-36/Fist/regtest-12 water_3_dist_2.inp -0.000146090953 OK ( 1.02 sec) water_3_dist_3.inp 0.001256719512 OK ( 0.55 sec) water32_hbonds_3.inp -0.01539837161 OK ( 0.39 sec) water32_hbonds_4.inp -0.03060673736 OK ( 0.37 sec) water_massive.inp -6.436711303 OK ( 1.44 sec) water_3_dist_startC.inp -0.0001451899739 OK ( 0.49 sec) acn-3.inp - OK ( 0.99 sec) H2O-fixd-rest.inp 0.002703398955 OK ( 0.36 sec) H2O-fixd-rest-2.inp 0.001136167678 OK ( 0.18 sec) H2O-restraint_1.inp 0.003024104397 OK ( 0.19 sec) H2O-restraint_2.inp 0.005490277321 OK ( 0.19 sec) ethene_colv3.inp 0.004442206606 OK ( 0.72 sec) nh3_4x6_fixd.inp -0.6144864768 OK ( 0.32 sec) water_3_g3x3_fxd.inp -0.0001516805424 OK ( 0.27 sec) test_pair.inp -0.138093944 OK ( 0.06 sec) test_ub1.inp 3.217393655 OK ( 0.03 sec) test_ub2.inp 2.58076086 OK ( 0.03 sec) mfi.inp 0.4338551681 OK ( 0.79 sec) water_3_dist_inter.inp 0.003135908313 OK ( 0.46 sec) water_3_dist_inter2.inp -0.0001504164311 OK ( 0.43 sec) water_3_dist_mix.inp 0.002370362958 OK ( 0.44 sec) H2O-constr_1_ext.inp -2.152502332e-05 OK ( 0.17 sec) H2O-restraint_1_ext.inp 0.003024104397 OK ( 0.16 sec) nh3_4x6_ext.inp -0.448911309 OK ( 0.30 sec) nh3_r4x6_ext.inp -0.4483195094 OK ( 0.30 sec) water_3_g3x3_ext.inp 0.003856618103 OK ( 0.52 sec) water_3_rg3x3_ext.inp 0.001134477568 OK ( 0.49 sec) H2OFe-5_75-3.inp -4.684421864 OK ( 1.06 sec) H2OFe-5_75-4.inp -4.637099051 OK ( 0.91 sec) H2OFe-5_75-5.inp -4.637099051 OK ( 0.86 sec) H2OFe-5_75-6.inp -4.841202702 OK ( 0.72 sec) H2OFe-5_75-7.inp -5.065014024 OK ( 0.72 sec) water_3_dist_2_restr.inp 0.0007059662041 OK ( 0.44 sec) interface.inp -0.5822429949 OK ( 0.38 sec) interface-2.inp - OK ( 0.09 sec) mfi_geo.inp 0.1229559807 OK ( 0.59 sec) mfi_geo2.inp 0.0119785072 OK ( 1.00 sec) mfi_geo2_extxyz.inp 0.0119785072 OK ( 0.95 sec) mfi_geo3.inp 3.9863e-06 OK ( 1.34 sec) nh3_fixd_x.inp -0.5519559553 OK ( 0.56 sec) nh3_fixd_xy.inp -0.5582159025 OK ( 0.55 sec) nh3_fixd_y.inp -0.5467659097 OK ( 0.51 sec) nh3_fixd_z.inp -0.5588738068 OK ( 0.46 sec) argon_opt_cell.inp - RUNTIME FAIL ( 0.83 sec) argon_opt_cell_ks.inp - RUNTIME FAIL ( 0.89 sec) argon_opt_cell_md.inp 0.1617110873 OK ( 0.84 sec) Si_tersoff.inp - RUNTIME FAIL ( 0.81 sec) nptf_ortho.inp -1.680093647 OK ( 0.72 sec) nptf_ortho_screen.inp -1.680870795 OK ( 0.51 sec) bonded-1.inp 0.00163326996 OK ( 0.11 sec) bonded-2.inp -0.3217066708 OK ( 0.10 sec) ch4legendre.inp 0.0003377303299 OK ( 0.03 sec) bonded-3.inp 0.00168535489 OK ( 0.10 sec) <<< /opt/cp2k/regtesting/TEST-2026-01-28_11-22-36/Fist/regtest-12 (30 of 365) done in 27.78 sec >>> /opt/cp2k/regtesting/TEST-2026-01-28_11-22-36/QS/regtest-debug-6 h2o_check1.inp 0.9089276367 OK ( 8.61 sec) h2o_check2.inp 5.8e-07 OK ( 8.34 sec) h2o_dip40.inp - OK ( 16.83 sec) h2o_dip41.inp - OK ( 14.36 sec) h2o_dip42.inp - OK ( 9.41 sec) h2o_dip43.inp - OK ( 66.06 sec) ch2o_dip44.inp - OK ( 44.45 sec) ch2o_dip45.inp - OK ( 8.24 sec) ch2o_dip46.inp - OK ( 16.44 sec) ch2o_dip47.inp - OK ( 12.40 sec) h2o_xc_dip40.inp - OK ( 15.32 sec) h2o_xc_dip41.inp - OK ( 9.70 sec) h2o_xc_dip42.inp - OK ( 8.11 sec) h2o_xc_dip43.inp - OK ( 60.61 sec) ch2o_xc_dip44.inp - OK ( 32.96 sec) ch2o_xc_dip45.inp - OK ( 16.25 sec) ch2o_xc_dip46.inp - OK ( 21.15 sec) ch2o_xc_dip47.inp - OK ( 14.07 sec) <<< /opt/cp2k/regtesting/TEST-2026-01-28_11-22-36/QS/regtest-debug-6 (31 of 365) done in 383.31 sec >>> /opt/cp2k/regtesting/TEST-2026-01-28_11-22-36/QS/regtest-pao-2 H2O_ref.inp -17.20270081 OK ( 5.69 sec) H2O_pao_exp.inp -17.20270083 OK ( 43.41 sec) H2O_pao_fock.inp -17.20270081 OK ( 92.45 sec) H2O_pao_rotinv.inp -17.20269213 OK ( 199.18 sec) H2O_pao_eq_prim.inp -17.20270083 OK ( 1.20 sec) H2O_pao_gth.inp -17.20268475 OK ( 92.90 sec) H2O_pao_equi.inp -17.20270084 OK ( 42.78 sec) H2O_pao_exp_cluster.inp -17.20270083 OK ( 1.78 sec) H2O_pao_exp_cluster_MD.inp -17.20232034 OK ( 51.92 sec) H2O_pao_exp_hybrid.inp -17.20270083 OK ( 17.17 sec) H2O_pao_fock_hybrid.inp -17.20270081 OK ( 27.18 sec) H2O_pao_rotinv_hybrid.inp -17.20269407 OK ( 54.79 sec) H2O_pao_gth_hybrid.inp -17.2026816 OK ( 6.69 sec) H2O_pao_equi_hybrid.inp -17.20270083 OK ( 12.15 sec) H2O_ref2.inp -17.20282238 OK ( 1.85 sec) H2O_pao_rotinv_restart.inp -17.20281135 OK ( 1.68 sec) H2O_pao_check_grad.inp - OK ( 50.08 sec) H2O_pao_mixing.inp -17.20469795 OK ( 35.63 sec) H2O_pao_minimal.inp -17.14003123 OK ( 3.37 sec) <<< /opt/cp2k/regtesting/TEST-2026-01-28_11-22-36/QS/regtest-pao-2 (32 of 365) done in 741.88 sec >>> /opt/cp2k/regtesting/TEST-2026-01-28_11-22-36/xTB/regtest-gfn1-d ch2o_t01.inp - OK ( 2.52 sec) ch2o_t02.inp - OK ( 0.99 sec) ch2o_t03.inp - OK ( 5.10 sec) ch2o_t04.inp - OK ( 2.15 sec) ch2o_t05.inp - OK ( 2.06 sec) ch2o_t06.inp - OK ( 4.35 sec) ch2o_t07.inp - OK ( 3.03 sec) ch2o_t08.inp - OK ( 2.83 sec) <<< /opt/cp2k/regtesting/TEST-2026-01-28_11-22-36/xTB/regtest-gfn1-d (33 of 365) done in 23.04 sec >>> /opt/cp2k/regtesting/TEST-2026-01-28_11-22-36/QS/regtest-ec-force N2_t01.inp -19.81197882 OK ( 6.74 sec) N2_t02.inp -19.92015749 OK ( 6.64 sec) N2_t03.inp -19.81227606 OK ( 6.71 sec) N2_t04.inp -19.91950765 OK ( 3.67 sec) N2_t05.inp -19.92196332 OK ( 6.99 sec) N2_t06.inp -19.81202341 OK ( 8.32 sec) N2_t07.inp -19.97100201 OK ( 5.72 sec) N2_t08.inp -20.08500709 OK ( 4.36 sec) N2_t08b.inp -20.08500712 OK ( 5.46 sec) N2_t09.inp -20.0881886 OK ( 5.40 sec) N2_t10.inp -20.09743648 OK ( 6.64 sec) N2_t11.inp -19.90321548 OK ( 13.50 sec) N2_t12.inp -19.92765986 OK ( 12.40 sec) N2_t13.inp -19.90313781 OK ( 12.23 sec) N2_t14.inp -19.92723221 OK ( 11.87 sec) N2_t15.inp -19.91843271 OK ( 3.42 sec) N2_t16.inp -19.9184327 OK ( 4.11 sec) <<< /opt/cp2k/regtesting/TEST-2026-01-28_11-22-36/QS/regtest-ec-force (34 of 365) done in 124.17 sec >>> /opt/cp2k/regtesting/TEST-2026-01-28_11-22-36/QS/regtest-tddfpt-force-2 h2o_f11.inp -17.08499356 OK ( 24.24 sec) h2o_f12.inp -17.23314439 OK ( 9.79 sec) h2o_f13.inp -17.21133582 OK ( 22.29 sec) h2o_f14.inp -17.07269324 OK ( 31.93 sec) h2o_f15.inp -17.18915026 OK ( 11.28 sec) h2o_f16.inp -17.18920549 OK ( 11.17 sec) h2o_f17.inp -17.20475909 OK ( 12.25 sec) h2o_f18.inp -16.70951394 OK ( 24.47 sec) h2o_f19.inp -17.21016953 OK ( 26.25 sec) h2o_f20.inp -17.18911877 OK ( 13.97 sec) <<< /opt/cp2k/regtesting/TEST-2026-01-28_11-22-36/QS/regtest-tddfpt-force-2 (35 of 365) done in 187.64 sec >>> /opt/cp2k/regtesting/TEST-2026-01-28_11-22-36/QS/regtest-embed H2O_H2_pbe.inp - RUNTIME FAIL ( 14.56 sec) H2O_H2_pbe_mp2.inp - RUNTIME FAIL ( 19.53 sec) H2O_H2_pbe_rpa_restart.inp - RUNTIME FAIL ( 21.34 sec) H2_H4_pbe_pbe0_const_pot.inp -2.07842841 OK ( 16.57 sec) H_H_pbe_pbe0_triplet.inp -0.9402972347 OK ( 13.35 sec) H_H_pbe_pbe0_triplet_restart.inp -0.9402972346 OK ( 11.51 sec) H_H_pbe_pbe0_singlet_roks.inp - RUNTIME FAIL ( 8.23 sec) H2O_H2_pbe_grid.inp - RUNTIME FAIL ( 14.37 sec) H_H_pbe_pbe0_triplet_grid.inp -0.9402882654 OK ( 11.79 sec) H_H_pbe_pbe0_triplet_grid_restart_cube.inp -0.9402882654 OK ( 9.29 sec) H_H_given_embed.inp -0.4908067895 OK ( 2.31 sec) H2O_H2_pbe_baerends_uks.inp - RUNTIME FAIL ( 14.93 sec) H2O_H2_pbe_FAB.inp - RUNTIME FAIL ( 15.20 sec) <<< /opt/cp2k/regtesting/TEST-2026-01-28_11-22-36/QS/regtest-embed (36 of 365) done in 173.01 sec >>> /opt/cp2k/regtesting/TEST-2026-01-28_11-22-36/Fist/regtest-7-2 UO2-2x2x2-coord-scaled-2.inp -77.46109648 OK ( 0.38 sec) UO2-2x2x2-coord-scaled-3.inp -77.46109648 OK ( 0.20 sec) UO2-2x2x2-binary_restart-1.inp -77.45103639 OK ( 0.41 sec) UO2-2x2x2-binary_restart-2.inp -77.42681912 OK ( 0.44 sec) UO2-2x2x2-binary_restart-3.inp -77.40127266 OK ( 0.48 sec) UO2-2x2x2-binary_restart-4.inp -77.38419055 OK ( 0.51 sec) UO2-2x2x2-binary_restart-cs-1.inp -118.4960493 OK ( 0.46 sec) UO2-2x2x2-binary_restart-cs-2.inp -118.4668269 OK ( 0.48 sec) UO2-2x2x2-binary_restart-cs-3.inp -118.4366645 OK ( 0.56 sec) UO2-2x2x2-binary_restart-cs-4.inp -118.4199162 OK ( 0.55 sec) UO2-2x2x2-binary_restart-scaled-1.inp -77.45103642 OK ( 0.34 sec) UO2-2x2x2-binary_restart-scaled-2.inp -77.42681855 OK ( 0.37 sec) UO2-2x2x2-binary_restart-scaled-3.inp -77.4012713 OK ( 0.40 sec) UO2-2x2x2-binary_restart-scaled-4.inp -77.38418908 OK ( 0.47 sec) UO2-2x2x2-binary_restart-cs-scaled-1.inp -118.4960497 OK ( 0.42 sec) UO2-2x2x2-binary_restart-cs-scaled-2.inp -118.4668267 OK ( 0.43 sec) UO2-2x2x2-binary_restart-cs-scaled-3.inp -118.4366635 OK ( 0.51 sec) UO2-2x2x2-binary_restart-cs-scaled-4.inp -118.4199144 OK ( 0.54 sec) UO2-switch2binary_restart-1.inp -77.42630215 OK ( 0.64 sec) UO2-switch2binary_restart-2.inp -77.37944057 OK ( 0.62 sec) UO2-switch2binary_restart-3.inp -77.3721605 OK ( 0.58 sec) UO2-2x2x2-binary_restart-cs-5.inp -118.4211841 OK ( 0.70 sec) UO2-2x2x2-binary_restart-cs-6.inp -118.437601 OK ( 0.61 sec) UO2-2x2x2-binary_restart-cs-7.inp -118.4369699 OK ( 0.83 sec) UO2-2x2x2-binary_restart-cs-8.inp -118.4402982 OK ( 0.96 sec) UO2-2x2x2-non-harm-cs.inp -118.4712072 OK ( 1.41 sec) UO2-2x2x2-genpot_units.inp - RUNTIME FAIL ( 1.07 sec) UO2-2x2x2-binary_restart-npt-nve-1.inp -77.44736163 OK ( 0.60 sec) UO2-2x2x2-binary_restart-npt-nve-2.inp -77.42355055 OK ( 0.57 sec) UO2-2x2x2-binary_restart-npt-nve-cs-1.inp -118.4966764 OK ( 0.48 sec) UO2-2x2x2-binary_restart-npt-nve-cs-2.inp -118.468201 OK ( 0.75 sec) UO2-2x2x2-binary_restart-nve-npt-1.inp -77.45104347 OK ( 0.36 sec) UO2-2x2x2-binary_restart-nve-npt-2.inp -77.42293359 OK ( 0.58 sec) UO2-2x2x2-binary_restart-nve-npt-cs-1.inp -118.5083796 OK ( 0.40 sec) UO2-2x2x2-binary_restart-nve-npt-cs-2.inp -118.506726 OK ( 0.73 sec) UO2-2x2x2-cascade-1.inp -77.22332465 OK ( 1.91 sec) UO2-2x2x2-nocs2cs-nve-1.inp -77.45104347 OK ( 0.39 sec) UO2-2x2x2-nocs2cs-nve-2.inp -118.461799 OK ( 0.47 sec) UO2-2x2x2-nocs2cs-nve-3.inp -77.40035438 OK ( 0.42 sec) UO2-2x2x2-nocs2cs-nvt-1.inp -77.45103639 OK ( 0.37 sec) UO2-2x2x2-nocs2cs-nvt-2.inp -118.4630668 OK ( 0.42 sec) UO2-2x2x2-nocs2cs-nvt-3.inp -77.40215717 OK ( 0.40 sec) UO2-2x2x2-nocs2cs-npt-1.inp -77.44736163 OK ( 0.39 sec) UO2-2x2x2-nocs2cs-npt-2.inp -118.468476 OK ( 0.43 sec) UO2-2x2x2-nocs2cs-npt-3.inp -77.40061412 OK ( 0.40 sec) UO2-2x2x2-nocs2cs-nvt2nve-1.inp -77.45103639 OK ( 0.34 sec) UO2-2x2x2-nocs2cs-nvt2nve-2.inp -118.4630674 OK ( 0.43 sec) UO2-2x2x2-nocs2cs-nvt2nve-3.inp -77.4021626 OK ( 0.41 sec) UO2-2x2x2-geo_opt-bfgs.inp - RUNTIME FAIL ( 0.98 sec) UO2-2x2x2-geo_opt-cg.inp -77.44841677 OK ( 0.51 sec) UO2-2x2x2-geo_opt-lbfgs.inp -77.44841677 OK ( 0.23 sec) UO2-2x2x2-cs-geo_opt-bfgs.inp - RUNTIME FAIL ( 0.93 sec) UO2-2x2x2-cs-geo_opt-cg.inp -118.5301588 OK ( 0.52 sec) UO2-2x2x2-cs-geo_opt-lbfgs.inp -118.5301588 OK ( 0.27 sec) UO2-4x4x4-fixd.inp -619.5881548 OK ( 0.73 sec) UO2-4x4x4-cs-fixd.inp 0.008410096 OK ( 1.02 sec) UO2-4x4x4-cs-fixd-restart.inp 0.01765517 OK ( 1.08 sec) UO2-4x4x4-cs-fixd-nvt.inp 0.04107616 OK ( 1.23 sec) UO2-4x4x4-cs-fixd-npt.inp 0.04598688 OK ( 0.84 sec) UO2-Morelon-5x5x5-cell_opt.inp -1210.562919 OK ( 1.56 sec) <<< /opt/cp2k/regtesting/TEST-2026-01-28_11-22-36/Fist/regtest-7-2 (37 of 365) done in 36.48 sec >>> /opt/cp2k/regtesting/TEST-2026-01-28_11-22-36/QS/regtest-ot C2H4-init.inp -12.67942274 OK ( 4.85 sec) C2H4.inp -13.40496397 OK ( 6.32 sec) He2_ddapc_constraint.inp -5.113234316 OK ( 10.38 sec) He2_ddapc_constraint-2.inp -5.112969717 OK ( 9.54 sec) He2_ddapc_constraint-3.inp -7.964701061 OK ( 13.83 sec) He2_none.inp -5.143079554 OK ( 4.25 sec) He2_none_full_all.inp -5.146353192 OK ( 7.45 sec) He2_none_full_single.inp -5.146353217 OK ( 4.62 sec) He2_none_full_inverse.inp -5.146353218 OK ( 5.45 sec) He2_lumos.inp - OK ( 23.77 sec) H2O-geo-ot-evals.inp -17.05700904 OK ( 4.48 sec) H2O-geo-ot-mols.inp -33.7861176 OK ( 8.87 sec) H2O-geo-ot-pdos.inp -17.1108814 OK ( 12.05 sec) H2O-geo-pdos.inp -17.11090886 OK ( 2.75 sec) H2O-geo-pdos_comp.inp -17.11090886 OK ( 17.17 sec) H2O-geo-ot-pdos-lumo-comp.inp -17.1108814 OK ( 22.55 sec) H2O-geo-pdos_comp_list.inp -17.11090886 OK ( 11.33 sec) H2O-geo-ot-lumo-all.inp -17.11058846 OK ( 12.62 sec) sic_ddapc_rt.inp -13.49667031 OK ( 3.77 sec) He2_ddapc_constraint-4.inp -5.113291351 OK ( 10.23 sec) H2-BECKE-MD.inp -1.223433532 OK ( 16.83 sec) H2-diffBECKE-ET_coupling.inp -1.242579463 OK ( 10.44 sec) sic_energy.inp -16.81972555 OK ( 4.75 sec) C2H4-elf.inp -13.40989428 OK ( 2.04 sec) He_a_xyz.inp -2.798929716 OK ( 0.99 sec) He_a_xz.inp -2.798927851 OK ( 0.34 sec) He_a_yz.inp -2.798927851 OK ( 0.36 sec) He_a_xy.inp -2.798927851 OK ( 0.36 sec) He_a_x.inp -2.798929886 OK ( 0.35 sec) He_a_y.inp -2.798929886 OK ( 0.36 sec) He_a_z.inp -2.798929886 OK ( 0.37 sec) H2O-geo-dos-1.inp -17.11090886 OK ( 4.08 sec) H2O-geo-dos-2.inp -17.11090886 OK ( 2.91 sec) <<< /opt/cp2k/regtesting/TEST-2026-01-28_11-22-36/QS/regtest-ot (38 of 365) done in 240.45 sec >>> /opt/cp2k/regtesting/TEST-2026-01-28_11-22-36/SIRIUS/regtest-1 Au.inp -147.2255667 OK ( 23.37 sec) Fe.inp -253.6373519 OK ( 15.66 sec) Fe_dos.inp -253.6373519 OK ( 15.78 sec) He-full-potential.inp -2.835107806 OK ( 16.94 sec) SrVO.inp -156.3767296 OK ( 22.83 sec) LiF.inp -36.65852949 OK ( 4.94 sec) N2.inp -16.57213768 OK ( 14.27 sec) Fe-upf.inp -322.3740784 OK ( 16.38 sec) Au_GTH.inp -33.1573434 OK ( 3.47 sec) Au_GTH_SOC.inp -135.5886382 OK ( 23.92 sec) <<< /opt/cp2k/regtesting/TEST-2026-01-28_11-22-36/SIRIUS/regtest-1 (39 of 365) done in 157.56 sec >>> /opt/cp2k/regtesting/TEST-2026-01-28_11-22-36/QS/regtest-xastdp He-LDA-extRI_XAS.inp 25.87501 OK ( 2.98 sec) Ne-LDA-e_range.inp 829.640328 OK ( 2.15 sec) H2O-B3LYP-full.inp 519.822873 OK ( 8.84 sec) H2O-B3LYP-full-restart.inp - OK ( 0.83 sec) H2O-projection-mo.inp - OK ( 11.86 sec) H2O-projection-mo-emd.inp - OK ( 12.59 sec) CO-PBE0.inp 519.471902 OK ( 5.22 sec) C2H2-PBE-ri_region.inp 269.849841 OK ( 9.34 sec) H2O-32-ot_solver.inp - RUNTIME FAIL ( 2.57 sec) Ne-pbc-truncated.inp - RUNTIME FAIL ( 2.85 sec) Ne-pbc-truncated-tc_metric.inp - RUNTIME FAIL ( 2.34 sec) Ne-pbc-shortrange.inp - RUNTIME FAIL ( 1.97 sec) Ne-pbc-shortrange-sr_metric.inp - RUNTIME FAIL ( 2.18 sec) Ne-pbc-shortrange-ovlp_metric.inp - RUNTIME FAIL ( 2.04 sec) SiH4-PBE0-admm-pseudo.inp 146.185955 OK ( 17.58 sec) CH3-PBE-uks.inp 265.242788 OK ( 11.39 sec) Ar-HF-2p-SOC-rcs.inp 261.349222 OK ( 2.88 sec) Ar-HF-2p-SOC-os.inp - RUNTIME FAIL ( 3.64 sec) <<< /opt/cp2k/regtesting/TEST-2026-01-28_11-22-36/QS/regtest-xastdp (40 of 365) done in 103.26 sec Got more than 50 errors, aborting... ------------------------------- Errors --------------------------------- xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/TEST-2026-01-28_11-22-36/QS/regtest-gpw-4/H2O-meta_hydro.inp.out METADYN| Number of collective variables 2 ---------------------------------------------------------------------- METAVARS| Collective Variable Number 1 METAVARS| Scaling factor 0.050000 ---------------------------------------------------------------------- ---------------------------------------------------------------------- METAVARS| Collective Variable Number 2 METAVARS| Scaling factor 0.200000 ---------------------------------------------------------------------- MD_PAR| Molecular dynamics protocol (MD input parameters) MD_PAR| Ensemble type NVT MD_PAR| Number of time steps 5 MD_PAR| Time step [fs] 0.500000 MD_PAR| Temperature [K] 150.000000 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-meta_hydro-pos-1.xyz MD_PAR| Velocities 1 H2O-meta_hydro-vel-1.xyz MD_PAR| Energies 1 H2O-meta_hydro-1.ener MD_PAR| Dump 20 H2O-meta_hydro-1.restart ROT| Rotational analysis information ROT| Principal axes and moments of inertia [a.u.] ROT| 1 2 3 ROT| Eigenvalues 1.01161904737E+06 1.15347655461E+06 1.92096020528E+06 ROT| x 0.388252414297 -0.626503509303 0.675835346534 ROT| y 0.719049170830 -0.252742190672 -0.647371357864 ROT| z 0.576392533540 0.737302338180 0.352359063163 ROT| Number of rotovibrational vectors 6 DOF| Calculation of degrees of freedom DOF| Number of atoms 13 DOF| Number of intramolecular constraints 0 DOF| Number of intermolecular constraints 0 DOF| Invariants (translations + rotations) 0 DOF| Degrees of freedom 39 DOF| Restraints information DOF| Number of intramolecular restraints 0 DOF| Number of intermolecular restraints 0 THERMOSTAT| Thermostat information for PARTICLES THERMOSTAT| Type of thermostat Nose-Hoover-Chains THERMOSTAT| Nose-Hoover-Chain length 3 THERMOSTAT| Nose-Hoover-Chain time constant [fs] 6.671282 THERMOSTAT| Order of Yoshida integrator 3 THERMOSTAT| Number of multiple time steps 2 THERMOSTAT| Initial potential energy 0.000000000000E+00 THERMOSTAT| Initial kinetic energy 0.926293487911E-02 THERMOSTAT| End of thermostat information for PARTICLES MD_VEL| Velocities initialization MD_VEL| Initial temperature [K] 150.000000 MD_VEL| COM velocity 0.0000000000 0.0000000000 0.0000000000 Extrapolation method: initial_guess Number of electrons: 32 Number of occupied orbitals: 16 Number of molecular orbitals: 66 Number of orbital functions: 97 Number of independent orbital functions: 97 SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ CPASSERT failed * * | * * O/| * * /| | * * / \ fm/cp_fm_elpa.F:507 * ******************************************************************************* ===== Routine Calling Stack ===== 10 cp_fm_diag_elpa_base 9 cp_fm_diag_elpa 8 eigensolver 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 Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/TEST-2026-01-28_11-22-36/QS/regtest-tddfpt-force-3/h2o_f35.inp.out Maximum angular momentum of- Orbital basis functions: 2 - Local part of the GTH pseudopotential: 2 - Non-local part of the GTH pseudopotential: 0 SCF PARAMETERS Density guess: ATOMIC -------------------------------------------------------- max_scf: 50 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-07 eps_scf_history: 0.00E+00 eps_diis: 0.00E+00 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.000000 -------------------------------------------------------- Outer loop SCF in use No variables optimised in outer loop eps_scf 1.00E-07 max_scf 10 No outer loop optimization step_size 5.00E-01 BFGS| Use rational function optimization for step estimation: NO BFGS| Use model Hessian for initial guess: YES BFGS| Restart Hessian: NO BFGS| Trust radius: 0.472 ******************************************************************************* *** STARTING GEOMETRY OPTIMIZATION *** *** BFGS *** ******************************************************************************* Extrapolation method: initial_guess Number of electrons: 8 Number of occupied orbitals: 4 Number of molecular orbitals: 4 Number of orbital functions: 17 Number of independent orbital functions: 17 SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : DIIS : direct inversion in the iterative subspace using 7 DIIS vectors safer DIIS on Preconditioner : FULL_SINGLE_INVERSE : inversion of H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T Precond_solver : DEFAULT stepsize : 0.08000000 energy_gap : 0.08000000 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:507 * ******************************************************************************* ===== Routine Calling Stack ===== 20 cp_fm_diag_elpa_base 19 cp_fm_diag_elpa 18 cp_fm_power 17 cp_dbcsr_power 16 hfx_ri_pre_scf_mo_2c 15 hfx_ri_pre_scf_mo 14 hfx_ri_update_ks_mo 13 hfx_ri_update_ks 12 hfx_ks_matrix 11 qs_ks_build_kohn_sham_matrix 10 rebuild_ks_matrix 9 qs_ks_update_qs_env 8 init_scf_loop 7 scf_env_do_scf 6 qs_energies 5 qs_forces 4 cp_eval_at 3 geoopt_bfgs 2 cp_geo_opt 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_UNDERFLOW_FLAG IEEE_DENORMAL STOP 1 Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/TEST-2026-01-28_11-22-36/QS/regtest-rtp-5/si8-smearing-rtp-dens.inp.out PW_GRID| Cutoff [a.u.] 6.7 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -7 7 Points: 15 PW_GRID| Bounds 2 -6 5 Points: 12 PW_GRID| Bounds 3 -6 5 Points: 12 PW_GRID| Volume element (a.u.^3) 0.4998 Volume (a.u.^3) 1079.5865 PW_GRID| Grid span FULLSPACE PW_GRID| Distribution Average Max Min PW_GRID| G-Vectors 1080.0 1095 1065 PW_GRID| G-Rays 72.0 73 71 PW_GRID| Real Space Points 1080.0 1152 1008 PW_GRID| Information for grid number 79 PW_GRID| Number of the reference grid 77 PW_GRID| Grid distributed over 2 processors PW_GRID| Real space group dimensions 2 1 PW_GRID| the grid is blocked: NO PW_GRID| Cutoff [a.u.] 2.2 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -4 3 Points: 8 PW_GRID| Bounds 2 -4 3 Points: 8 PW_GRID| Bounds 3 -4 3 Points: 8 PW_GRID| Volume element (a.u.^3) 2.109 Volume (a.u.^3) 1079.5865 PW_GRID| Grid span FULLSPACE PW_GRID| Distribution Average Max Min PW_GRID| G-Vectors 256.0 264 248 PW_GRID| G-Rays 32.0 33 31 PW_GRID| Real Space Points 256.0 256 256 PW_GRID| Information for grid number 80 PW_GRID| Number of the reference grid 77 PW_GRID| Grid distributed over 2 processors PW_GRID| Real space group dimensions 2 1 PW_GRID| the grid is blocked: NO PW_GRID| Cutoff [a.u.] 0.7 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -3 2 Points: 6 PW_GRID| Bounds 2 -2 1 Points: 4 PW_GRID| Bounds 3 -2 1 Points: 4 PW_GRID| Volume element (a.u.^3) 11.25 Volume (a.u.^3) 1079.5865 PW_GRID| Grid span FULLSPACE PW_GRID| Distribution Average Max Min PW_GRID| G-Vectors 48.0 54 42 PW_GRID| G-Rays 8.0 9 7 PW_GRID| Real Space Points 48.0 48 48 POISSON| Solver PERIODIC POISSON| Periodicity XYZ RS_GRID| Information for grid number 77 RS_GRID| Bounds 1 -12 11 Points: 24 RS_GRID| Bounds 2 -12 11 Points: 24 RS_GRID| Bounds 3 -12 11 Points: 24 RS_GRID| Real space fully replicated RS_GRID| Group size 1 RS_GRID| Information for grid number 78 RS_GRID| Bounds 1 -7 7 Points: 15 RS_GRID| Bounds 2 -6 5 Points: 12 RS_GRID| Bounds 3 -6 5 Points: 12 RS_GRID| Real space fully replicated RS_GRID| Group size 1 RS_GRID| Information for grid number 79 RS_GRID| Bounds 1 -4 3 Points: 8 RS_GRID| Bounds 2 -4 3 Points: 8 RS_GRID| Bounds 3 -4 3 Points: 8 RS_GRID| Real space fully replicated RS_GRID| Group size 1 RS_GRID| Information for grid number 80 RS_GRID| Bounds 1 -3 2 Points: 6 RS_GRID| Bounds 2 -2 1 Points: 4 RS_GRID| Bounds 3 -2 1 Points: 4 RS_GRID| Real space fully replicated RS_GRID| Group size 1 ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ CPASSERT failed * * | * * O/| * * /| | * * / \ fm/cp_fm_elpa.F:507 * ******************************************************************************* ===== Routine Calling Stack ===== 5 cp_fm_diag_elpa_base 4 cp_fm_diag_elpa 3 init_scf_run 2 qs_energies 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 Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/TEST-2026-01-28_11-22-36/QS/regtest-rtp-5/si8-smearing-rtp-dens-pulse-1.inp.out PW_GRID| Cutoff [a.u.] 6.7 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -7 7 Points: 15 PW_GRID| Bounds 2 -6 5 Points: 12 PW_GRID| Bounds 3 -6 5 Points: 12 PW_GRID| Volume element (a.u.^3) 0.4998 Volume (a.u.^3) 1079.5865 PW_GRID| Grid span FULLSPACE PW_GRID| Distribution Average Max Min PW_GRID| G-Vectors 1080.0 1095 1065 PW_GRID| G-Rays 72.0 73 71 PW_GRID| Real Space Points 1080.0 1152 1008 PW_GRID| Information for grid number 3 PW_GRID| Number of the reference grid 1 PW_GRID| Grid distributed over 2 processors PW_GRID| Real space group dimensions 2 1 PW_GRID| the grid is blocked: NO PW_GRID| Cutoff [a.u.] 2.2 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -4 3 Points: 8 PW_GRID| Bounds 2 -4 3 Points: 8 PW_GRID| Bounds 3 -4 3 Points: 8 PW_GRID| Volume element (a.u.^3) 2.109 Volume (a.u.^3) 1079.5865 PW_GRID| Grid span FULLSPACE PW_GRID| Distribution Average Max Min PW_GRID| G-Vectors 256.0 264 248 PW_GRID| G-Rays 32.0 33 31 PW_GRID| Real Space Points 256.0 256 256 PW_GRID| Information for grid number 4 PW_GRID| Number of the reference grid 1 PW_GRID| Grid distributed over 2 processors PW_GRID| Real space group dimensions 2 1 PW_GRID| the grid is blocked: NO PW_GRID| Cutoff [a.u.] 0.7 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -3 2 Points: 6 PW_GRID| Bounds 2 -2 1 Points: 4 PW_GRID| Bounds 3 -2 1 Points: 4 PW_GRID| Volume element (a.u.^3) 11.25 Volume (a.u.^3) 1079.5865 PW_GRID| Grid span FULLSPACE PW_GRID| Distribution Average Max Min PW_GRID| G-Vectors 48.0 54 42 PW_GRID| G-Rays 8.0 9 7 PW_GRID| Real Space Points 48.0 48 48 POISSON| Solver PERIODIC POISSON| Periodicity XYZ RS_GRID| Information for grid number 1 RS_GRID| Bounds 1 -12 11 Points: 24 RS_GRID| Bounds 2 -12 11 Points: 24 RS_GRID| Bounds 3 -12 11 Points: 24 RS_GRID| Real space fully replicated RS_GRID| Group size 1 RS_GRID| Information for grid number 2 RS_GRID| Bounds 1 -7 7 Points: 15 RS_GRID| Bounds 2 -6 5 Points: 12 RS_GRID| Bounds 3 -6 5 Points: 12 RS_GRID| Real space fully replicated RS_GRID| Group size 1 RS_GRID| Information for grid number 3 RS_GRID| Bounds 1 -4 3 Points: 8 RS_GRID| Bounds 2 -4 3 Points: 8 RS_GRID| Bounds 3 -4 3 Points: 8 RS_GRID| Real space fully replicated RS_GRID| Group size 1 RS_GRID| Information for grid number 4 RS_GRID| Bounds 1 -3 2 Points: 6 RS_GRID| Bounds 2 -2 1 Points: 4 RS_GRID| Bounds 3 -2 1 Points: 4 RS_GRID| Real space fully replicated RS_GRID| Group size 1 ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ CPASSERT failed * * | * * O/| * * /| | * * / \ fm/cp_fm_elpa.F:507 * ******************************************************************************* ===== Routine Calling Stack ===== 5 cp_fm_diag_elpa_base 4 cp_fm_diag_elpa 3 init_scf_run 2 qs_energies 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_UNDERFLOW_FLAG IEEE_DENORMAL STOP 1 Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/TEST-2026-01-28_11-22-36/QS/regtest-rtp-5/si8-smearing-rtp-dens-restart.inp.out PW_GRID| Grid distributed over 2 processors PW_GRID| Real space group dimensions 2 1 PW_GRID| the grid is blocked: NO PW_GRID| Cutoff [a.u.] 6.7 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -7 7 Points: 15 PW_GRID| Bounds 2 -6 5 Points: 12 PW_GRID| Bounds 3 -6 5 Points: 12 PW_GRID| Volume element (a.u.^3) 0.4998 Volume (a.u.^3) 1079.5865 PW_GRID| Grid span FULLSPACE PW_GRID| Distribution Average Max Min PW_GRID| G-Vectors 1080.0 1095 1065 PW_GRID| G-Rays 72.0 73 71 PW_GRID| Real Space Points 1080.0 1152 1008 PW_GRID| Information for grid number 19 PW_GRID| Number of the reference grid 17 PW_GRID| Grid distributed over 2 processors PW_GRID| Real space group dimensions 2 1 PW_GRID| the grid is blocked: NO PW_GRID| Cutoff [a.u.] 2.2 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -4 3 Points: 8 PW_GRID| Bounds 2 -4 3 Points: 8 PW_GRID| Bounds 3 -4 3 Points: 8 PW_GRID| Volume element (a.u.^3) 2.109 Volume (a.u.^3) 1079.5865 PW_GRID| Grid span FULLSPACE PW_GRID| Distribution Average Max Min PW_GRID| G-Vectors 256.0 264 248 PW_GRID| G-Rays 32.0 33 31 PW_GRID| Real Space Points 256.0 256 256 PW_GRID| Information for grid number 20 PW_GRID| Number of the reference grid 17 PW_GRID| Grid distributed over 2 processors PW_GRID| Real space group dimensions 2 1 PW_GRID| the grid is blocked: NO PW_GRID| Cutoff [a.u.] 0.7 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -3 2 Points: 6 PW_GRID| Bounds 2 -2 1 Points: 4 PW_GRID| Bounds 3 -2 1 Points: 4 PW_GRID| Volume element (a.u.^3) 11.25 Volume (a.u.^3) 1079.5865 PW_GRID| Grid span FULLSPACE PW_GRID| Distribution Average Max Min PW_GRID| G-Vectors 48.0 54 42 PW_GRID| G-Rays 8.0 9 7 PW_GRID| Real Space Points 48.0 48 48 POISSON| Solver PERIODIC POISSON| Periodicity XYZ RS_GRID| Information for grid number 17 RS_GRID| Bounds 1 -12 11 Points: 24 RS_GRID| Bounds 2 -12 11 Points: 24 RS_GRID| Bounds 3 -12 11 Points: 24 RS_GRID| Real space fully replicated RS_GRID| Group size 1 RS_GRID| Information for grid number 18 RS_GRID| Bounds 1 -7 7 Points: 15 RS_GRID| Bounds 2 -6 5 Points: 12 RS_GRID| Bounds 3 -6 5 Points: 12 RS_GRID| Real space fully replicated RS_GRID| Group size 1 RS_GRID| Information for grid number 19 RS_GRID| Bounds 1 -4 3 Points: 8 RS_GRID| Bounds 2 -4 3 Points: 8 RS_GRID| Bounds 3 -4 3 Points: 8 RS_GRID| Real space fully replicated RS_GRID| Group size 1 RS_GRID| Information for grid number 20 RS_GRID| Bounds 1 -3 2 Points: 6 RS_GRID| Bounds 2 -2 1 Points: 4 RS_GRID| Bounds 3 -2 1 Points: 4 RS_GRID| Real space fully replicated RS_GRID| Group size 1 ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ The specified OLD file cannot be * * | opened. It does not exist. Data directory path: /opt/cp2k/data * * O/| * * /| | * * / \ common/cp_files.F:406 * ******************************************************************************* ===== Routine Calling Stack ===== 2 read_mo_set_from_restart 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_UNDERFLOW_FLAG IEEE_DENORMAL STOP 1 Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/TEST-2026-01-28_11-22-36/QS/regtest-hfx/4H2O-disk.inp.out ******************************************************************************* Iteration Convergence Energy [au] ******************************************************************************* 1 0.502404E-02 -0.441325540056 2 0.522832E-03 -0.441349393639 3 0.301099E-06 -0.441349654539 Energy components [Hartree] Total Energy :: -0.441349654539 Band Energy :: -0.216801172801 Kinetic Energy :: 0.454184081902 Potential Energy :: -0.895533736441 Virial (-V/T) :: 1.971741793966 Core Energy :: -0.496336883353 XC Energy :: -0.243413654052 Coulomb Energy :: 0.298400882866 Orbital energies State L Occupation Energy[a.u.] Energy[eV] 1 0 1.000 -0.216801 -5.899460 Total Electron Density at R=0: 0.248919 Re-scaling the density matrix to get the right number of electrons # Electrons Trace(P) Scaling factor 40 40.018 1.000 Number of electrons: 40 Number of occupied orbitals: 20 Number of molecular orbitals: 20 Number of orbital functions: 96 Number of independent orbital functions: 96 SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : CG : conjugate gradient Preconditioner : FULL_ALL : diagonalization, state selective Precond_solver : DEFAULT Line search : 2PNT : 2 energies, one gradient stepsize : 0.15000000 energy_gap : 0.08000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 794 *** WARNING in hfx_types.F:2084 :: Periodic Hartree Fock calculation *** *** requested without use of a truncated or shortrange potential. This *** *** may lead to unphysical total energies. Use a truncated potential to *** *** avoid possible problems. *** HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 57116896 HFX_MEM_INFO| Number of sph. ERI's calculated: 11865460 HFX_MEM_INFO| Number of sph. ERI's stored in-core: 0 HFX_MEM_INFO| Number of sph. ERI's stored on disk: 11865460 HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 0 HFX_MEM_INFO| Whereof max-vals [MiB]: 1 HFX_MEM_INFO| Total compression factor ERI's RAM: 0.00 HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 19 HFX_MEM_INFO| Total compression factor ERI's disk: 4.83 HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 HFX_MEM_INFO| Size of buffers [MiB]: 0 HFX_MEM_INFO| Number of periodic image cells considered: 1 HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 794 ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ CPASSERT failed * * | * * O/| * * /| | * * / \ fm/cp_fm_elpa.F:507 * ******************************************************************************* ===== Routine Calling Stack ===== 9 cp_fm_diag_elpa_base 8 cp_fm_diag_elpa 7 make_full_all 6 make_preconditioner 5 prepare_preconditioner 4 init_scf_loop 3 scf_env_do_scf 2 qs_energies 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_UNDERFLOW_FLAG IEEE_DENORMAL STOP 1 Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/TEST-2026-01-28_11-22-36/QS/regtest-hfx/4H2O-mix-disk-ram.inp.out ******************************************************************************* Iteration Convergence Energy [au] ******************************************************************************* 1 0.502404E-02 -0.441325540056 2 0.522832E-03 -0.441349393639 3 0.301099E-06 -0.441349654539 Energy components [Hartree] Total Energy :: -0.441349654539 Band Energy :: -0.216801172801 Kinetic Energy :: 0.454184081902 Potential Energy :: -0.895533736441 Virial (-V/T) :: 1.971741793966 Core Energy :: -0.496336883353 XC Energy :: -0.243413654052 Coulomb Energy :: 0.298400882866 Orbital energies State L Occupation Energy[a.u.] Energy[eV] 1 0 1.000 -0.216801 -5.899460 Total Electron Density at R=0: 0.248919 Re-scaling the density matrix to get the right number of electrons # Electrons Trace(P) Scaling factor 40 40.018 1.000 Number of electrons: 40 Number of occupied orbitals: 20 Number of molecular orbitals: 20 Number of orbital functions: 96 Number of independent orbital functions: 96 SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : CG : conjugate gradient Preconditioner : FULL_ALL : diagonalization, state selective Precond_solver : DEFAULT Line search : 2PNT : 2 energies, one gradient stepsize : 0.15000000 energy_gap : 0.08000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 597 *** WARNING in hfx_types.F:2084 :: Periodic Hartree Fock calculation *** *** requested without use of a truncated or shortrange potential. This *** *** may lead to unphysical total energies. Use a truncated potential to *** *** avoid possible problems. *** HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 57116896 HFX_MEM_INFO| Number of sph. ERI's calculated: 11865460 HFX_MEM_INFO| Number of sph. ERI's stored in-core: 1381892 HFX_MEM_INFO| Number of sph. ERI's stored on disk: 10483568 HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 3 HFX_MEM_INFO| Whereof max-vals [MiB]: 1 HFX_MEM_INFO| Total compression factor ERI's RAM: 5.21 HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 17 HFX_MEM_INFO| Total compression factor ERI's disk: 4.86 HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 HFX_MEM_INFO| Size of buffers [MiB]: 0 HFX_MEM_INFO| Number of periodic image cells considered: 1 HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 603 ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ CPASSERT failed * * | * * O/| * * /| | * * / \ fm/cp_fm_elpa.F:507 * ******************************************************************************* ===== Routine Calling Stack ===== 9 cp_fm_diag_elpa_base 8 cp_fm_diag_elpa 7 make_full_all 6 make_preconditioner 5 prepare_preconditioner 4 init_scf_loop 3 scf_env_do_scf 2 qs_energies 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_UNDERFLOW_FLAG IEEE_DENORMAL STOP 1 Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/TEST-2026-01-28_11-22-36/QS/regtest-hfx/4H2O-mix-disk-ram-on-the-fly.inp.out S 1.00 ******************************************************************************* Iteration Convergence Energy [au] ******************************************************************************* 1 0.502404E-02 -0.441325540056 2 0.522832E-03 -0.441349393639 3 0.301099E-06 -0.441349654539 Energy components [Hartree] Total Energy :: -0.441349654539 Band Energy :: -0.216801172801 Kinetic Energy :: 0.454184081902 Potential Energy :: -0.895533736441 Virial (-V/T) :: 1.971741793966 Core Energy :: -0.496336883353 XC Energy :: -0.243413654052 Coulomb Energy :: 0.298400882866 Orbital energies State L Occupation Energy[a.u.] Energy[eV] 1 0 1.000 -0.216801 -5.899460 Total Electron Density at R=0: 0.248919 Re-scaling the density matrix to get the right number of electrons # Electrons Trace(P) Scaling factor 40 40.018 1.000 Number of electrons: 40 Number of occupied orbitals: 20 Number of molecular orbitals: 20 Number of orbital functions: 96 Number of independent orbital functions: 96 SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : CG : conjugate gradient Preconditioner : FULL_ALL : diagonalization, state selective Precond_solver : DEFAULT Line search : 2PNT : 2 energies, one gradient stepsize : 0.15000000 energy_gap : 0.08000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 595 *** WARNING in hfx_types.F:2084 :: Periodic Hartree Fock calculation *** *** requested without use of a truncated or shortrange potential. This *** *** may lead to unphysical total energies. Use a truncated potential to *** *** avoid possible problems. *** HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 57116896 HFX_MEM_INFO| Number of sph. ERI's calculated: 11865460 HFX_MEM_INFO| Number of sph. ERI's stored in-core: 1400700 HFX_MEM_INFO| Number of sph. ERI's stored on disk: 2640704 HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 7824056 HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 3 HFX_MEM_INFO| Whereof max-vals [MiB]: 1 HFX_MEM_INFO| Total compression factor ERI's RAM: 5.24 HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 5 HFX_MEM_INFO| Total compression factor ERI's disk: 4.99 HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 HFX_MEM_INFO| Size of buffers [MiB]: 0 HFX_MEM_INFO| Number of periodic image cells considered: 1 HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 601 ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ CPASSERT failed * * | * * O/| * * /| | * * / \ fm/cp_fm_elpa.F:507 * ******************************************************************************* ===== Routine Calling Stack ===== 9 cp_fm_diag_elpa_base 8 cp_fm_diag_elpa 7 make_full_all 6 make_preconditioner 5 prepare_preconditioner 4 init_scf_loop 3 scf_env_do_scf 2 qs_energies 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_UNDERFLOW_FLAG IEEE_DENORMAL Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/TEST-2026-01-28_11-22-36/QS/regtest-hfx/H2-full.inp.out Electronic structure Total number of core electrons 0.00 Total number of valence electrons 1.00 Total number of electrons 1.00 Multiplicity not specified S 1.00 ******************************************************************************* Iteration Convergence Energy [au] ******************************************************************************* 1 0.316011E-02 -0.422390558413 2 0.333152E-03 -0.422399635530 3 0.114302E-06 -0.422399737491 Energy components [Hartree] Total Energy :: -0.422399737491 Band Energy :: -0.193019372217 Kinetic Energy :: 0.475009752129 Potential Energy :: -0.897409489620 Virial (-V/T) :: 1.889244348347 Core Energy :: -0.478923189740 XC Energy :: -0.248206713182 Coulomb Energy :: 0.304730165431 Total Pseudopotential Energy :: -0.971460622099 Local Pseudopotential Energy :: -0.971460622099 Nonlocal Pseudopotential Energy :: 0.000000000000 Confinement :: 0.175276802303 Orbital energies State L Occupation Energy[a.u.] Energy[eV] 1 0 1.000 -0.193019 -5.252324 Total Electron Density at R=0: 0.237353 Re-scaling the density matrix to get the right number of electrons # Electrons Trace(P) Scaling factor 16 16.000 1.000 Number of electrons: 16 Number of occupied orbitals: 8 Number of molecular orbitals: 8 Number of orbital functions: 80 Number of independent orbital functions: 80 SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 1083 *** WARNING in hfx_types.F:2084 :: Periodic Hartree Fock calculation *** *** requested without use of a truncated or shortrange potential. This *** *** may lead to unphysical total energies. Use a truncated potential to *** *** avoid possible problems. *** HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 1806432 HFX_MEM_INFO| Number of sph. ERI's calculated: 889260 HFX_MEM_INFO| Number of sph. ERI's stored in-core: 889260 HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 1 HFX_MEM_INFO| Whereof max-vals [MiB]: 1 HFX_MEM_INFO| Total compression factor ERI's RAM: 217.10 HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 HFX_MEM_INFO| Size of buffers [MiB]: 0 HFX_MEM_INFO| Number of periodic image cells considered: 1 HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 1112 ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ CPASSERT failed * * | * * O/| * * /| | * * / \ fm/cp_fm_elpa.F:507 * ******************************************************************************* ===== Routine Calling Stack ===== 8 cp_fm_diag_elpa_base 7 cp_fm_diag_elpa 6 eigensolver 5 qs_scf_new_mos 4 scf_env_do_scf_inner_loop 3 scf_env_do_scf 2 qs_energies 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_UNDERFLOW_FLAG IEEE_DENORMAL STOP 1 Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/TEST-2026-01-28_11-22-36/QS/regtest-hfx/H2-ADMM-full.inp.out HFX_INFO| EPS_SCHWARZ: 1.0E-06 HFX_INFO| EPS_SCHWARZ_FORCES 1.0E-04 HFX_INFO| EPS_STORAGE_SCALING: 1.0E-01 HFX_INFO| NBINS: 64 HFX_INFO| BLOCK_SIZE: 1 HFX_INFO| NUMBER_OF_SHELLS: AUTO HFX_INFO| Number of periodic shells considered: 0 HFX_INFO| Number of periodic cells considered: 1 Extrapolation method: initial_guess Atomic guess: The first density matrix is obtained in terms of atomic orbitals and electronic configurations assigned to each atomic kind Guess for atomic kind: H Electronic structure Total number of core electrons 0.00 Total number of valence electrons 1.00 Total number of electrons 1.00 Multiplicity not specified S 1.00 ******************************************************************************* Iteration Convergence Energy [au] ******************************************************************************* 1 0.316011E-02 -0.422390558413 2 0.333152E-03 -0.422399635530 3 0.114302E-06 -0.422399737491 Energy components [Hartree] Total Energy :: -0.422399737491 Band Energy :: -0.193019372217 Kinetic Energy :: 0.475009752129 Potential Energy :: -0.897409489620 Virial (-V/T) :: 1.889244348347 Core Energy :: -0.478923189740 XC Energy :: -0.248206713182 Coulomb Energy :: 0.304730165431 Total Pseudopotential Energy :: -0.971460622099 Local Pseudopotential Energy :: -0.971460622099 Nonlocal Pseudopotential Energy :: 0.000000000000 Confinement :: 0.175276802303 Orbital energies State L Occupation Energy[a.u.] Energy[eV] 1 0 1.000 -0.193019 -5.252324 Total Electron Density at R=0: 0.237353 Re-scaling the density matrix to get the right number of electrons # Electrons Trace(P) Scaling factor 16 16.000 1.000 Number of electrons: 16 Number of occupied orbitals: 8 Number of molecular orbitals: 8 Number of orbital functions: 80 Number of independent orbital functions: 80 SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 933 *** WARNING in hfx_types.F:2084 :: Periodic Hartree Fock calculation *** *** requested without use of a truncated or shortrange potential. This *** *** may lead to unphysical total energies. Use a truncated potential to *** *** avoid possible problems. *** HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 83004 HFX_MEM_INFO| Number of sph. ERI's calculated: 25680 HFX_MEM_INFO| Number of sph. ERI's stored in-core: 25680 HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 1 HFX_MEM_INFO| Whereof max-vals [MiB]: 1 HFX_MEM_INFO| Total compression factor ERI's RAM: 6.27 HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 HFX_MEM_INFO| Size of buffers [MiB]: 0 HFX_MEM_INFO| Number of periodic image cells considered: 1 HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 1033 ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ CPASSERT failed * * | * * O/| * * /| | * * / \ Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/TEST-2026-01-28_11-22-36/DFTB/regtest-scc/h2o-1.inp.out eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.000000 -------------------------------------------------------- Mixing method: DIRECT_P_MIXING -------------------------------------------------------- No outer SCF MD_PAR| Molecular dynamics protocol (MD input parameters) MD_PAR| Ensemble type NPT_I MD_PAR| Number of time steps 2 MD_PAR| Time step [fs] 0.480000 MD_PAR| Temperature [K] 330.000000 MD_PAR| Temperature tolerance [K] 0.000000 MD_PAR| Pressure [bar] 1.000000 MD_PAR| Barostat time constant [fs] 300.000000 MD_PAR| Print MD information every 1 step(s) MD_PAR| File type Print frequency [steps] File names MD_PAR| Coordinates 1 h2o-1-pos-1.xyz MD_PAR| Cell 1 h2o-1-1.cell MD_PAR| Velocities 1 h2o-1-vel-1.xyz MD_PAR| Energies 1 h2o-1-1.ener MD_PAR| Dump 20 h2o-1-1.restart ROT| Rotational analysis information ROT| Principal axes and moments of inertia [a.u.] ROT| 1 2 3 ROT| Eigenvalues 6.44463152640E+07 7.19605340498E+07 7.74882975153E+07 ROT| x 0.279871539454 -0.820274402162 -0.498820435187 ROT| y 0.516887545082 0.566594202476 -0.641715104591 ROT| z 0.809011240430 -0.078236275968 0.582563213720 ROT| Number of rotovibrational vectors 6 DOF| Calculation of degrees of freedom DOF| Number of atoms 96 DOF| Number of intramolecular constraints 0 DOF| Number of intermolecular constraints 0 DOF| Invariants (translations + rotations) 3 DOF| Degrees of freedom 285 DOF| Restraints information DOF| Number of intramolecular restraints 0 DOF| Number of intermolecular restraints 0 THERMOSTAT| Thermostat information for PARTICLES THERMOSTAT| Type of thermostat Nose-Hoover-Chains THERMOSTAT| Nose-Hoover-Chain length 3 THERMOSTAT| Nose-Hoover-Chain time constant [fs] 16.678205 THERMOSTAT| Order of Yoshida integrator 3 THERMOSTAT| Number of multiple time steps 2 THERMOSTAT| Initial potential energy 0.000000000000E+00 THERMOSTAT| Initial kinetic energy 0.522524531642E-03 THERMOSTAT| End of thermostat information for PARTICLES THERMOSTAT| Thermostat information for BAROSTAT THERMOSTAT| Type of thermostat Nose-Hoover-Chains THERMOSTAT| Nose-Hoover-Chain length 3 THERMOSTAT| Nose-Hoover-Chain time constant [fs] 16.678205 THERMOSTAT| Order of Yoshida integrator 3 THERMOSTAT| Number of multiple time steps 2 THERMOSTAT| Initial potential energy 0.000000000000E+00 THERMOSTAT| Initial kinetic energy 0.522524531642E-03 THERMOSTAT| End of thermostat information for BAROSTAT MD_VEL| Velocities initialization MD_VEL| Initial temperature [K] 330.000000 MD_VEL| COM velocity -0.0000000000 -0.0000000000 0.0000000000 Extrapolation method: initial_guess ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ CPASSERT failed * * | * * O/| * * /| | * * / \ fm/cp_fm_elpa.F:507 * ******************************************************************************* ===== Routine Calling Stack ===== 10 cp_fm_diag_elpa_base 9 cp_fm_diag_elpa 8 eigensolver 7 calculate_first_density_matrix 6 scf_env_initial_rho_setup 5 init_scf_run 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_UNDERFLOW_FLAG IEEE_DENORMAL STOP 1 Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/TEST-2026-01-28_11-22-36/DFTB/regtest-scc/h2o-2.inp.out - Primitive Cartesian functions: 0 - Cartesian basis functions: 192 - Spherical basis functions: 192 Maximum angular momentum 1 Nuclear Basis: Total number of - Quantum atomic kinds: 0 - Quantum atoms: 0 - Shell sets: 0 - Shells: 128 - Primitive Cartesian functions: 0 - Cartesian basis functions: 192 - Spherical basis functions: 192 Maximum angular momentum 1 SCF PARAMETERS Density guess: CORE -------------------------------------------------------- max_scf: 5 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-05 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.000000 -------------------------------------------------------- Mixing method: DIRECT_P_MIXING -------------------------------------------------------- No outer SCF MD_PAR| Molecular dynamics protocol (MD input parameters) MD_PAR| Ensemble type NVE MD_PAR| Number of time steps 2 MD_PAR| Time step [fs] 0.480000 MD_PAR| Temperature [K] 330.000000 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-2-pos-1.xyz MD_PAR| Velocities 1 h2o-2-vel-1.xyz MD_PAR| Energies 1 h2o-2-1.ener MD_PAR| Dump 20 h2o-2-1.restart ROT| Rotational analysis information ROT| Principal axes and moments of inertia [a.u.] ROT| 1 2 3 ROT| Eigenvalues 6.44463152640E+07 7.19605340498E+07 7.74882975153E+07 ROT| x 0.279871539454 -0.820274402162 -0.498820435187 ROT| y 0.516887545082 0.566594202476 -0.641715104591 ROT| z 0.809011240430 -0.078236275968 0.582563213720 ROT| Number of rotovibrational vectors 6 DOF| Calculation of degrees of freedom DOF| Number of atoms 96 DOF| Number of intramolecular constraints 0 DOF| Number of intermolecular constraints 0 DOF| Invariants (translations + rotations) 3 DOF| Degrees of freedom 285 DOF| Restraints information DOF| Number of intramolecular restraints 0 DOF| Number of intermolecular restraints 0 MD_VEL| Velocities initialization MD_VEL| Initial temperature [K] 330.000000 MD_VEL| COM velocity 0.0000000000 0.0000000000 0.0000000000 Extrapolation method: initial_guess ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ CPASSERT failed * * | * * O/| * * /| | * * / \ fm/cp_fm_elpa.F:507 * ******************************************************************************* ===== Routine Calling Stack ===== 10 cp_fm_diag_elpa_base 9 cp_fm_diag_elpa 8 eigensolver 7 calculate_first_density_matrix 6 scf_env_initial_rho_setup 5 init_scf_run 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_UNDERFLOW_FLAG IEEE_DENORMAL STOP 1 Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/TEST-2026-01-28_11-22-36/DFTB/regtest-scc/h2o-3.inp.out MD_PAR| Ensemble type NVT MD_PAR| Number of time steps 2 MD_PAR| Time step [fs] 0.480000 MD_PAR| Temperature [K] 330.000000 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-3-pos-1.xyz MD_PAR| Velocities 1 h2o-3-vel-1.xyz MD_PAR| Energies 1 h2o-3-1.ener MD_PAR| Dump 20 h2o-3-1.restart ROT| Rotational analysis information ROT| Principal axes and moments of inertia [a.u.] ROT| 1 2 3 ROT| Eigenvalues 6.44463152640E+07 7.19605340498E+07 7.74882975153E+07 ROT| x 0.279871539454 -0.820274402162 -0.498820435187 ROT| y 0.516887545082 0.566594202476 -0.641715104591 ROT| z 0.809011240430 -0.078236275968 0.582563213720 ROT| Number of rotovibrational vectors 6 DOF| Calculation of degrees of freedom DOF| Number of atoms 96 DOF| Number of intramolecular constraints 0 DOF| Number of intermolecular constraints 0 DOF| Invariants (translations + rotations) 3 DOF| Degrees of freedom 285 DOF| Restraints information DOF| Number of intramolecular restraints 0 DOF| Number of intermolecular restraints 0 THERMOSTAT| Thermostat information for PARTICLES THERMOSTAT| Type of thermostat Nose-Hoover-Chains THERMOSTAT| Nose-Hoover-Chain length 3 THERMOSTAT| Nose-Hoover-Chain time constant [fs] 16.678205 THERMOSTAT| Order of Yoshida integrator 3 THERMOSTAT| Number of multiple time steps 2 THERMOSTAT| Initial potential energy 0.000000000000E+00 THERMOSTAT| Initial kinetic energy 0.522524531642E-03 THERMOSTAT| End of thermostat information for PARTICLES MD_VEL| Velocities initialization MD_VEL| Initial temperature [K] 330.000000 MD_VEL| COM velocity -0.0000000000 -0.0000000000 -0.0000000000 Extrapolation method: initial_guess Number of electrons: 256 Number of occupied orbitals: 128 Number of molecular orbitals: 128 Number of orbital functions: 192 Number of independent orbital functions: 192 SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : CG : conjugate gradient Preconditioner : NONE Precond_solver : DEFAULT Line search : 2PNT : 2 energies, one gradient 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:507 * ******************************************************************************* ===== 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 Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/TEST-2026-01-28_11-22-36/DFTB/regtest-scc/h2o-4.inp.out eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.000000 -------------------------------------------------------- Mixing method: DIRECT_P_MIXING -------------------------------------------------------- No outer SCF MD_PAR| Molecular dynamics protocol (MD input parameters) MD_PAR| Ensemble type NPT_I MD_PAR| Number of time steps 2 MD_PAR| Time step [fs] 0.480000 MD_PAR| Temperature [K] 330.000000 MD_PAR| Temperature tolerance [K] 0.000000 MD_PAR| Pressure [bar] 1.000000 MD_PAR| Barostat time constant [fs] 300.000000 MD_PAR| Print MD information every 1 step(s) MD_PAR| File type Print frequency [steps] File names MD_PAR| Coordinates 1 h2o-4-pos-1.xyz MD_PAR| Cell 1 h2o-4-1.cell MD_PAR| Velocities 1 h2o-4-vel-1.xyz MD_PAR| Energies 1 h2o-4-1.ener MD_PAR| Dump 20 h2o-4-1.restart ROT| Rotational analysis information ROT| Principal axes and moments of inertia [a.u.] ROT| 1 2 3 ROT| Eigenvalues 6.44463152640E+07 7.19605340498E+07 7.74882975153E+07 ROT| x 0.279871539454 -0.820274402162 -0.498820435187 ROT| y 0.516887545082 0.566594202476 -0.641715104591 ROT| z 0.809011240430 -0.078236275968 0.582563213720 ROT| Number of rotovibrational vectors 6 DOF| Calculation of degrees of freedom DOF| Number of atoms 96 DOF| Number of intramolecular constraints 0 DOF| Number of intermolecular constraints 0 DOF| Invariants (translations + rotations) 3 DOF| Degrees of freedom 285 DOF| Restraints information DOF| Number of intramolecular restraints 0 DOF| Number of intermolecular restraints 0 THERMOSTAT| Thermostat information for PARTICLES THERMOSTAT| Type of thermostat Nose-Hoover-Chains THERMOSTAT| Nose-Hoover-Chain length 3 THERMOSTAT| Nose-Hoover-Chain time constant [fs] 16.678205 THERMOSTAT| Order of Yoshida integrator 3 THERMOSTAT| Number of multiple time steps 2 THERMOSTAT| Initial potential energy 0.000000000000E+00 THERMOSTAT| Initial kinetic energy 0.522524531642E-03 THERMOSTAT| End of thermostat information for PARTICLES THERMOSTAT| Thermostat information for BAROSTAT THERMOSTAT| Type of thermostat Nose-Hoover-Chains THERMOSTAT| Nose-Hoover-Chain length 3 THERMOSTAT| Nose-Hoover-Chain time constant [fs] 16.678205 THERMOSTAT| Order of Yoshida integrator 3 THERMOSTAT| Number of multiple time steps 2 THERMOSTAT| Initial potential energy 0.000000000000E+00 THERMOSTAT| Initial kinetic energy 0.522524531642E-03 THERMOSTAT| End of thermostat information for BAROSTAT MD_VEL| Velocities initialization MD_VEL| Initial temperature [K] 330.000000 MD_VEL| COM velocity -0.0000000000 -0.0000000000 0.0000000000 Extrapolation method: initial_guess ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ CPASSERT failed * * | * * O/| * * /| | * * / \ fm/cp_fm_elpa.F:507 * ******************************************************************************* ===== Routine Calling Stack ===== 10 cp_fm_diag_elpa_base 9 cp_fm_diag_elpa 8 eigensolver 7 calculate_first_density_matrix 6 scf_env_initial_rho_setup 5 init_scf_run 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_UNDERFLOW_FLAG IEEE_DENORMAL STOP 1 Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/TEST-2026-01-28_11-22-36/DFTB/regtest-scc/h2o.inp.out EWALD| Summation is done by: SPME EWALD| Alpha parameter [ ANGSTROM^-1] 0.3500 EWALD| Real Space Cutoff [ ANGSTROM] 9.6398 EWALD| G-space max. Miller index 25 25 25 EWALD| Spline interpolation order 5 TOTAL NUMBERS AND MAXIMUM NUMBERS Total number of - Atomic kinds: 2 - Atoms: 96 - Shell sets: 0 - Shells: 128 - Primitive Cartesian functions: 0 - Cartesian basis functions: 192 - Spherical basis functions: 192 Maximum angular momentum of the orbital basis functions: 1 LRI_AUX Basis: Total number of - Shell sets: 0 - Shells: 128 - Primitive Cartesian functions: 0 - Cartesian basis functions: 192 - Spherical basis functions: 192 Maximum angular momentum 1 RI_HXC Basis: Total number of - Shell sets: 0 - Shells: 128 - Primitive Cartesian functions: 0 - Cartesian basis functions: 192 - Spherical basis functions: 192 Maximum angular momentum 1 AUX_FIT ADMM-Basis: Total number of - Shell sets: 0 - Shells: 128 - Primitive Cartesian functions: 0 - Cartesian basis functions: 192 - Spherical basis functions: 192 Maximum angular momentum 1 Nuclear Basis: Total number of - Quantum atomic kinds: 0 - Quantum atoms: 0 - Shell sets: 0 - Shells: 128 - Primitive Cartesian functions: 0 - Cartesian basis functions: 192 - Spherical basis functions: 192 Maximum angular momentum 1 SCF PARAMETERS Density guess: CORE -------------------------------------------------------- max_scf: 20 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-05 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.000000 -------------------------------------------------------- Mixing method: DIRECT_P_MIXING -------------------------------------------------------- No outer SCF Extrapolation method: initial_guess ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ CPASSERT failed * * | * * O/| * * /| | * * / \ fm/cp_fm_elpa.F:507 * ******************************************************************************* ===== Routine Calling Stack ===== 9 cp_fm_diag_elpa_base 8 cp_fm_diag_elpa 7 eigensolver 6 calculate_first_density_matrix 5 scf_env_initial_rho_setup 4 init_scf_run 3 qs_energies 2 qs_forces 1 CP2K Abort(1) on node 0 (rank 0 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0 Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/TEST-2026-01-28_11-22-36/DFTB/regtest-scc/h2o-5.inp.out eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.000000 -------------------------------------------------------- Mixing method: DIRECT_P_MIXING -------------------------------------------------------- No outer SCF MD_PAR| Molecular dynamics protocol (MD input parameters) MD_PAR| Ensemble type NPT_I MD_PAR| Number of time steps 2 MD_PAR| Time step [fs] 0.480000 MD_PAR| Temperature [K] 330.000000 MD_PAR| Temperature tolerance [K] 0.000000 MD_PAR| Pressure [bar] 1.000000 MD_PAR| Barostat time constant [fs] 300.000000 MD_PAR| Print MD information every 1 step(s) MD_PAR| File type Print frequency [steps] File names MD_PAR| Coordinates 1 h2o-5-pos-1.xyz MD_PAR| Cell 1 h2o-5-1.cell MD_PAR| Velocities 1 h2o-5-vel-1.xyz MD_PAR| Energies 1 h2o-5-1.ener MD_PAR| Dump 20 h2o-5-1.restart ROT| Rotational analysis information ROT| Principal axes and moments of inertia [a.u.] ROT| 1 2 3 ROT| Eigenvalues 6.44463152640E+07 7.19605340498E+07 7.74882975153E+07 ROT| x 0.279871539454 -0.820274402162 -0.498820435187 ROT| y 0.516887545082 0.566594202476 -0.641715104591 ROT| z 0.809011240430 -0.078236275968 0.582563213720 ROT| Number of rotovibrational vectors 6 DOF| Calculation of degrees of freedom DOF| Number of atoms 96 DOF| Number of intramolecular constraints 0 DOF| Number of intermolecular constraints 0 DOF| Invariants (translations + rotations) 3 DOF| Degrees of freedom 285 DOF| Restraints information DOF| Number of intramolecular restraints 0 DOF| Number of intermolecular restraints 0 THERMOSTAT| Thermostat information for PARTICLES THERMOSTAT| Type of thermostat Nose-Hoover-Chains THERMOSTAT| Nose-Hoover-Chain length 3 THERMOSTAT| Nose-Hoover-Chain time constant [fs] 16.678205 THERMOSTAT| Order of Yoshida integrator 3 THERMOSTAT| Number of multiple time steps 2 THERMOSTAT| Initial potential energy 0.000000000000E+00 THERMOSTAT| Initial kinetic energy 0.522524531642E-03 THERMOSTAT| End of thermostat information for PARTICLES THERMOSTAT| Thermostat information for BAROSTAT THERMOSTAT| Type of thermostat Nose-Hoover-Chains THERMOSTAT| Nose-Hoover-Chain length 3 THERMOSTAT| Nose-Hoover-Chain time constant [fs] 16.678205 THERMOSTAT| Order of Yoshida integrator 3 THERMOSTAT| Number of multiple time steps 2 THERMOSTAT| Initial potential energy 0.000000000000E+00 THERMOSTAT| Initial kinetic energy 0.522524531642E-03 THERMOSTAT| End of thermostat information for BAROSTAT MD_VEL| Velocities initialization MD_VEL| Initial temperature [K] 330.000000 MD_VEL| COM velocity -0.0000000000 -0.0000000000 0.0000000000 Extrapolation method: initial_guess ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ CPASSERT failed * * | * * O/| * * /| | * * / \ fm/cp_fm_elpa.F:507 * ******************************************************************************* ===== Routine Calling Stack ===== 10 cp_fm_diag_elpa_base 9 cp_fm_diag_elpa 8 eigensolver 7 calculate_first_density_matrix 6 scf_env_initial_rho_setup 5 init_scf_run 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_UNDERFLOW_FLAG IEEE_DENORMAL STOP 1 Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/TEST-2026-01-28_11-22-36/DFTB/regtest-scc/h2o_atprop.inp.out eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.000000 -------------------------------------------------------- Mixing method: DIRECT_P_MIXING -------------------------------------------------------- No outer SCF MD_PAR| Molecular dynamics protocol (MD input parameters) MD_PAR| Ensemble type NPT_I MD_PAR| Number of time steps 10 MD_PAR| Time step [fs] 0.480000 MD_PAR| Temperature [K] 330.000000 MD_PAR| Temperature tolerance [K] 0.000000 MD_PAR| Pressure [bar] 1.000000 MD_PAR| Barostat time constant [fs] 300.000000 MD_PAR| Print MD information every 1 step(s) MD_PAR| File type Print frequency [steps] File names MD_PAR| Coordinates 1 h2o-1-pos-1.xyz MD_PAR| Cell 1 h2o-1-1.cell MD_PAR| Velocities 1 h2o-1-vel-1.xyz MD_PAR| Energies 1 h2o-1-1.ener MD_PAR| Dump 20 h2o-1-1.restart ROT| Rotational analysis information ROT| Principal axes and moments of inertia [a.u.] ROT| 1 2 3 ROT| Eigenvalues 6.44463152640E+07 7.19605340498E+07 7.74882975153E+07 ROT| x 0.279871539454 -0.820274402162 -0.498820435187 ROT| y 0.516887545082 0.566594202476 -0.641715104591 ROT| z 0.809011240430 -0.078236275968 0.582563213720 ROT| Number of rotovibrational vectors 6 DOF| Calculation of degrees of freedom DOF| Number of atoms 96 DOF| Number of intramolecular constraints 0 DOF| Number of intermolecular constraints 0 DOF| Invariants (translations + rotations) 3 DOF| Degrees of freedom 285 DOF| Restraints information DOF| Number of intramolecular restraints 0 DOF| Number of intermolecular restraints 0 THERMOSTAT| Thermostat information for PARTICLES THERMOSTAT| Type of thermostat Nose-Hoover-Chains THERMOSTAT| Nose-Hoover-Chain length 3 THERMOSTAT| Nose-Hoover-Chain time constant [fs] 16.678205 THERMOSTAT| Order of Yoshida integrator 3 THERMOSTAT| Number of multiple time steps 2 THERMOSTAT| Initial potential energy 0.000000000000E+00 THERMOSTAT| Initial kinetic energy 0.522524531642E-03 THERMOSTAT| End of thermostat information for PARTICLES THERMOSTAT| Thermostat information for BAROSTAT THERMOSTAT| Type of thermostat Nose-Hoover-Chains THERMOSTAT| Nose-Hoover-Chain length 3 THERMOSTAT| Nose-Hoover-Chain time constant [fs] 16.678205 THERMOSTAT| Order of Yoshida integrator 3 THERMOSTAT| Number of multiple time steps 2 THERMOSTAT| Initial potential energy 0.000000000000E+00 THERMOSTAT| Initial kinetic energy 0.522524531642E-03 THERMOSTAT| End of thermostat information for BAROSTAT MD_VEL| Velocities initialization MD_VEL| Initial temperature [K] 330.000000 MD_VEL| COM velocity -0.0000000000 -0.0000000000 0.0000000000 Extrapolation method: initial_guess ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ CPASSERT failed * * | * * O/| * * /| | * * / \ fm/cp_fm_elpa.F:507 * ******************************************************************************* ===== Routine Calling Stack ===== 10 cp_fm_diag_elpa_base 9 cp_fm_diag_elpa 8 eigensolver 7 calculate_first_density_matrix 6 scf_env_initial_rho_setup 5 init_scf_run 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_UNDERFLOW_FLAG IEEE_DENORMAL STOP 1 Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/TEST-2026-01-28_11-22-36/DFTB/regtest-scc/h2o_md.inp.out - Shell sets: 0 - Shells: 128 - Primitive Cartesian functions: 0 - Cartesian basis functions: 192 - Spherical basis functions: 192 Maximum angular momentum 1 SCF PARAMETERS Density guess: CORE -------------------------------------------------------- max_scf: 20 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-05 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.000000 -------------------------------------------------------- Mixing method: DIRECT_P_MIXING -------------------------------------------------------- No outer SCF MD_PAR| Molecular dynamics protocol (MD input parameters) MD_PAR| Ensemble type NVT MD_PAR| Number of time steps 5 MD_PAR| Time step [fs] 0.480000 MD_PAR| Temperature [K] 330.000000 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-pos-1.xyz MD_PAR| Velocities 1 h2o-vel-1.xyz MD_PAR| Energies 1 h2o-1.ener MD_PAR| Dump 20 h2o-1.restart ROT| Rotational analysis information ROT| Principal axes and moments of inertia [a.u.] ROT| 1 2 3 ROT| Eigenvalues 6.44463152640E+07 7.19605340498E+07 7.74882975153E+07 ROT| x 0.279871539454 -0.820274402162 -0.498820435187 ROT| y 0.516887545082 0.566594202476 -0.641715104591 ROT| z 0.809011240430 -0.078236275968 0.582563213720 ROT| Number of rotovibrational vectors 6 DOF| Calculation of degrees of freedom DOF| Number of atoms 96 DOF| Number of intramolecular constraints 0 DOF| Number of intermolecular constraints 0 DOF| Invariants (translations + rotations) 3 DOF| Degrees of freedom 285 DOF| Restraints information DOF| Number of intramolecular restraints 0 DOF| Number of intermolecular restraints 0 THERMOSTAT| Thermostat information for PARTICLES THERMOSTAT| Type of thermostat Nose-Hoover-Chains THERMOSTAT| Nose-Hoover-Chain length 3 THERMOSTAT| Nose-Hoover-Chain time constant [fs] 16.678205 THERMOSTAT| Order of Yoshida integrator 3 THERMOSTAT| Number of multiple time steps 2 THERMOSTAT| Initial potential energy 0.000000000000E+00 THERMOSTAT| Initial kinetic energy 0.522524531642E-03 THERMOSTAT| End of thermostat information for PARTICLES MD_VEL| Velocities initialization MD_VEL| Initial temperature [K] 330.000000 MD_VEL| COM velocity -0.0000000000 -0.0000000000 -0.0000000000 Extrapolation method: initial_guess ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ CPASSERT failed * * | * * O/| * * /| | * * / \ fm/cp_fm_elpa.F:507 * ******************************************************************************* ===== Routine Calling Stack ===== 10 cp_fm_diag_elpa_base 9 cp_fm_diag_elpa 8 eigensolver 7 calculate_first_density_matrix 6 scf_env_initial_rho_setup 5 init_scf_run 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 Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/TEST-2026-01-28_11-22-36/DFTB/regtest-scc/h2o_disp1.inp.out 1, 0, 1, 0, 1, 0, 1, 0, 0, 0, 1, 1, 1, 0, 1, 0, 1, 0, 1, 0, 0, 0, 1, 1, 1, 0, 1, 0, 1, 0, 1, 0,), n_col_distribution= 96, col_distribution= ( 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,), n_local_rows= ( 16, 32,), local_rows=( ( 1, 10, 13, 22, 25, 34, 37, 46, 49, 58, 61, 70, 73, 82, 85, 94 ) ( 2, 6, 8, 12, 14, 18, 20, 24, 26, 30, 32, 36, 38, 42, 44, 48, 50, 54, 56, 60, 62, 66, 68, 72, 74, 78, 80, 84, 86, 90, 92, 96 ) ), n_local_cols= ( 32, 64,), local_cols=( ( 1, 4, 7, 10, 13, 16, 19, 22, 25, 28, 31, 34, 37, 40, 43, 46, 49, 52, 55, 58, 61, 64, 67, 70, 73, 76, 79, 82, 85, 88, 91, 94 ) ( 2, 3, 5, 6, 8, 9, 11, 12, 14, 15, 17, 18, 20, 21, 23, 24, 26, 27, 29, 30, 32, 33, 35, 36, 38, 39, 41, 42, 44, 45, 47, 48, 50, 51, 53, 54, 56, 57, 59, 60, 62, 63, 65, 66, 68, 69, 71, 72, 74, 75, 77, 78, 80, 81, 83, 84, 86, 87, 89, 90, 92, 93, 95, 96 ) ), blacs_env= group= 0, ref_count= 5, mepos=( 0, 0), num_pe=( 2, 1), blacs2mpi= 0 1 para_env=, my_pid= 0, n_pid= 2 } } DISTRIBUTION OF THE NEIGHBOR LISTS Total number of particle pairs: 4021 Total number of matrix elements: 4021 Average number of particle pairs: 2011 Maximum number of particle pairs: 2027 Average number of matrix element: 2011 Maximum number of matrix elements: 2027 Extrapolation method: initial_guess ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ CPASSERT failed * * | * * O/| * * /| | * * / \ fm/cp_fm_elpa.F:507 * ******************************************************************************* ===== Routine Calling Stack ===== 9 cp_fm_diag_elpa_base 8 cp_fm_diag_elpa 7 eigensolver 6 calculate_first_density_matrix 5 scf_env_initial_rho_setup 4 init_scf_run 3 qs_energies 2 qs_forces 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_UNDERFLOW_FLAG IEEE_DENORMAL STOP 1 Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/TEST-2026-01-28_11-22-36/DFTB/regtest-scc/h2o_disp2.inp.out EWALD| Summation is done by: SPME EWALD| Alpha parameter [ ANGSTROM^-1] 0.3500 EWALD| Real Space Cutoff [ ANGSTROM] 9.6398 EWALD| G-space max. Miller index 25 25 25 EWALD| Spline interpolation order 5 TOTAL NUMBERS AND MAXIMUM NUMBERS Total number of - Atomic kinds: 2 - Atoms: 96 - Shell sets: 0 - Shells: 128 - Primitive Cartesian functions: 0 - Cartesian basis functions: 192 - Spherical basis functions: 192 Maximum angular momentum of the orbital basis functions: 1 LRI_AUX Basis: Total number of - Shell sets: 0 - Shells: 128 - Primitive Cartesian functions: 0 - Cartesian basis functions: 192 - Spherical basis functions: 192 Maximum angular momentum 1 RI_HXC Basis: Total number of - Shell sets: 0 - Shells: 128 - Primitive Cartesian functions: 0 - Cartesian basis functions: 192 - Spherical basis functions: 192 Maximum angular momentum 1 AUX_FIT ADMM-Basis: Total number of - Shell sets: 0 - Shells: 128 - Primitive Cartesian functions: 0 - Cartesian basis functions: 192 - Spherical basis functions: 192 Maximum angular momentum 1 Nuclear Basis: Total number of - Quantum atomic kinds: 0 - Quantum atoms: 0 - Shell sets: 0 - Shells: 128 - Primitive Cartesian functions: 0 - Cartesian basis functions: 192 - Spherical basis functions: 192 Maximum angular momentum 1 SCF PARAMETERS Density guess: CORE -------------------------------------------------------- max_scf: 20 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-05 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.000000 -------------------------------------------------------- Mixing method: DIRECT_P_MIXING -------------------------------------------------------- No outer SCF Extrapolation method: initial_guess ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ CPASSERT failed * * | * * O/| * * /| | * * / \ fm/cp_fm_elpa.F:507 * ******************************************************************************* ===== Routine Calling Stack ===== 9 cp_fm_diag_elpa_base 8 cp_fm_diag_elpa 7 eigensolver 6 calculate_first_density_matrix 5 scf_env_initial_rho_setup 4 init_scf_run 3 qs_energies 2 qs_forces 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_UNDERFLOW_FLAG IEEE_DENORMAL STOP 1 Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/TEST-2026-01-28_11-22-36/DFTB/regtest-scc/h2o_disp3.inp.out Maximum angular momentum of the orbital basis functions: 1 LRI_AUX Basis: Total number of - Shell sets: 0 - Shells: 128 - Primitive Cartesian functions: 0 - Cartesian basis functions: 192 - Spherical basis functions: 192 Maximum angular momentum 1 RI_HXC Basis: Total number of - Shell sets: 0 - Shells: 128 - Primitive Cartesian functions: 0 - Cartesian basis functions: 192 - Spherical basis functions: 192 Maximum angular momentum 1 AUX_FIT ADMM-Basis: Total number of - Shell sets: 0 - Shells: 128 - Primitive Cartesian functions: 0 - Cartesian basis functions: 192 - Spherical basis functions: 192 Maximum angular momentum 1 Nuclear Basis: Total number of - Quantum atomic kinds: 0 - Quantum atoms: 0 - Shell sets: 0 - Shells: 128 - Primitive Cartesian functions: 0 - Cartesian basis functions: 192 - Spherical basis functions: 192 Maximum angular momentum 1 SCF PARAMETERS Density guess: CORE -------------------------------------------------------- max_scf: 20 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-05 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.000000 -------------------------------------------------------- Mixing method: DIRECT_P_MIXING -------------------------------------------------------- No outer SCF MD_PAR| Molecular dynamics protocol (MD input parameters) MD_PAR| Ensemble type NVE MD_PAR| Number of time steps 5 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-pos-1.xyz MD_PAR| Velocities 1 h2o-vel-1.xyz MD_PAR| Energies 1 h2o-1.ener MD_PAR| Dump 20 h2o-1.restart ROT| Rotational analysis information ROT| Principal axes and moments of inertia [a.u.] ROT| 1 2 3 ROT| Eigenvalues 6.44463152640E+07 7.19605340498E+07 7.74882975153E+07 ROT| x 0.279871539454 -0.820274402162 -0.498820435187 ROT| y 0.516887545082 0.566594202476 -0.641715104591 ROT| z 0.809011240430 -0.078236275968 0.582563213720 ROT| Number of rotovibrational vectors 6 DOF| Calculation of degrees of freedom DOF| Number of atoms 96 DOF| Number of intramolecular constraints 0 DOF| Number of intermolecular constraints 0 DOF| Invariants (translations + rotations) 3 DOF| Degrees of freedom 285 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 ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ CPASSERT failed * * | * Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/TEST-2026-01-28_11-22-36/DFTB/regtest-scc/h2o-6.inp.out - Shells: 128 - Primitive Cartesian functions: 0 - Cartesian basis functions: 192 - Spherical basis functions: 192 Maximum angular momentum 1 RI_HXC Basis: Total number of - Shell sets: 0 - Shells: 128 - Primitive Cartesian functions: 0 - Cartesian basis functions: 192 - Spherical basis functions: 192 Maximum angular momentum 1 AUX_FIT ADMM-Basis: Total number of - Shell sets: 0 - Shells: 128 - Primitive Cartesian functions: 0 - Cartesian basis functions: 192 - Spherical basis functions: 192 Maximum angular momentum 1 Nuclear Basis: Total number of - Quantum atomic kinds: 0 - Quantum atoms: 0 - Shell sets: 0 - Shells: 128 - Primitive Cartesian functions: 0 - Cartesian basis functions: 192 - Spherical basis functions: 192 Maximum angular momentum 1 SCF PARAMETERS Density guess: ATOMIC -------------------------------------------------------- max_scf: 20 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-08 eps_scf_history: 0.00E+00 eps_diis: 0.00E+00 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.000000 -------------------------------------------------------- Outer loop SCF in use No variables optimised in outer loop eps_scf 1.00E-08 max_scf 5 No outer loop optimization step_size 5.00E-01 Extrapolation method: initial_guess Number of electrons: 256 Number of occupied orbitals: 128 Number of molecular orbitals: 128 Number of orbital functions: 192 Number of independent orbital functions: 192 SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : CG : conjugate gradient Preconditioner : FULL_SINGLE_INVERSE : inversion of H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T Precond_solver : DEFAULT Line search : 3PNT : 3 energies stepsize : 0.08000000 energy_gap : 0.08000000 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:507 * ******************************************************************************* ===== Routine Calling Stack ===== 13 cp_fm_diag_elpa_base 12 cp_fm_diag_elpa 11 cp_dbcsr_syevd 10 qs_ot_p2m_diag 9 qs_ot_get_p 8 ot_scf_mini 7 qs_scf_loop_do_ot Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/TEST-2026-01-28_11-22-36/DFTB/regtest-scc/h2o-7.inp.out ROT| Eigenvalues 6.44463152640E+07 7.19605340498E+07 7.74882975153E+07 ROT| x 0.279871539454 -0.820274402162 -0.498820435187 ROT| y 0.516887545082 0.566594202476 -0.641715104591 ROT| z 0.809011240430 -0.078236275968 0.582563213720 ROT| Number of rotovibrational vectors 6 DOF| Calculation of degrees of freedom DOF| Number of atoms 96 DOF| Number of intramolecular constraints 0 DOF| Number of intermolecular constraints 0 DOF| Invariants (translations + rotations) 3 DOF| Degrees of freedom 285 DOF| Restraints information DOF| Number of intramolecular restraints 0 DOF| Number of intermolecular restraints 0 THERMOSTAT| Thermostat information for PARTICLES THERMOSTAT| Type of thermostat Nose-Hoover-Chains THERMOSTAT| Nose-Hoover-Chain length 3 THERMOSTAT| Nose-Hoover-Chain time constant [fs] 16.678205 THERMOSTAT| Order of Yoshida integrator 3 THERMOSTAT| Number of multiple time steps 2 THERMOSTAT| Initial potential energy 0.000000000000E+00 THERMOSTAT| Initial kinetic energy 0.522524531642E-03 THERMOSTAT| End of thermostat information for PARTICLES THERMOSTAT| Thermostat information for BAROSTAT THERMOSTAT| Type of thermostat Nose-Hoover-Chains THERMOSTAT| Nose-Hoover-Chain length 3 THERMOSTAT| Nose-Hoover-Chain time constant [fs] 16.678205 THERMOSTAT| Order of Yoshida integrator 3 THERMOSTAT| Number of multiple time steps 2 THERMOSTAT| Initial potential energy 0.000000000000E+00 THERMOSTAT| Initial kinetic energy 0.522524531642E-03 THERMOSTAT| End of thermostat information for BAROSTAT MD_VEL| Velocities initialization MD_VEL| Initial temperature [K] 330.000000 MD_VEL| COM velocity -0.0000000000 -0.0000000000 0.0000000000 Extrapolation method: initial_guess Number of electrons: 256 Number of occupied orbitals: 128 Number of molecular orbitals: 128 Number of orbital functions: 192 Number of independent orbital functions: 192 SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : DIIS : direct inversion in the iterative subspace using 7 DIIS vectors safer DIIS on Preconditioner : FULL_SINGLE_INVERSE : inversion of H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T Precond_solver : DEFAULT stepsize : 0.08000000 energy_gap : 0.08000000 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:507 * ******************************************************************************* ===== 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_UNDERFLOW_FLAG IEEE_DENORMAL STOP 1 Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/TEST-2026-01-28_11-22-36/DFTB/regtest-scc/h2o-atprop1.inp.out eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.000000 -------------------------------------------------------- Mixing method: DIRECT_P_MIXING -------------------------------------------------------- No outer SCF MD_PAR| Molecular dynamics protocol (MD input parameters) MD_PAR| Ensemble type NPT_I MD_PAR| Number of time steps 5 MD_PAR| Time step [fs] 0.480000 MD_PAR| Temperature [K] 330.000000 MD_PAR| Temperature tolerance [K] 0.000000 MD_PAR| Pressure [bar] 1.000000 MD_PAR| Barostat time constant [fs] 300.000000 MD_PAR| Print MD information every 1 step(s) MD_PAR| File type Print frequency [steps] File names MD_PAR| Coordinates 1 h2o-pos-1.xyz MD_PAR| Cell 1 h2o-1.cell MD_PAR| Velocities 1 h2o-vel-1.xyz MD_PAR| Energies 1 h2o-1.ener MD_PAR| Dump 20 h2o-1.restart ROT| Rotational analysis information ROT| Principal axes and moments of inertia [a.u.] ROT| 1 2 3 ROT| Eigenvalues 6.44463152640E+07 7.19605340498E+07 7.74882975153E+07 ROT| x 0.279871539454 -0.820274402162 -0.498820435187 ROT| y 0.516887545082 0.566594202476 -0.641715104591 ROT| z 0.809011240430 -0.078236275968 0.582563213720 ROT| Number of rotovibrational vectors 6 DOF| Calculation of degrees of freedom DOF| Number of atoms 96 DOF| Number of intramolecular constraints 0 DOF| Number of intermolecular constraints 0 DOF| Invariants (translations + rotations) 3 DOF| Degrees of freedom 285 DOF| Restraints information DOF| Number of intramolecular restraints 0 DOF| Number of intermolecular restraints 0 THERMOSTAT| Thermostat information for PARTICLES THERMOSTAT| Type of thermostat Nose-Hoover-Chains THERMOSTAT| Nose-Hoover-Chain length 3 THERMOSTAT| Nose-Hoover-Chain time constant [fs] 16.678205 THERMOSTAT| Order of Yoshida integrator 3 THERMOSTAT| Number of multiple time steps 2 THERMOSTAT| Initial potential energy 0.000000000000E+00 THERMOSTAT| Initial kinetic energy 0.522524531642E-03 THERMOSTAT| End of thermostat information for PARTICLES THERMOSTAT| Thermostat information for BAROSTAT THERMOSTAT| Type of thermostat Nose-Hoover-Chains THERMOSTAT| Nose-Hoover-Chain length 3 THERMOSTAT| Nose-Hoover-Chain time constant [fs] 16.678205 THERMOSTAT| Order of Yoshida integrator 3 THERMOSTAT| Number of multiple time steps 2 THERMOSTAT| Initial potential energy 0.000000000000E+00 THERMOSTAT| Initial kinetic energy 0.522524531642E-03 THERMOSTAT| End of thermostat information for BAROSTAT MD_VEL| Velocities initialization MD_VEL| Initial temperature [K] 330.000000 MD_VEL| COM velocity -0.0000000000 -0.0000000000 0.0000000000 Extrapolation method: initial_guess ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ CPASSERT failed * * | * * O/| * * /| | * * / \ fm/cp_fm_elpa.F:507 * ******************************************************************************* ===== Routine Calling Stack ===== 10 cp_fm_diag_elpa_base 9 cp_fm_diag_elpa 8 eigensolver 7 calculate_first_density_matrix 6 scf_env_initial_rho_setup 5 init_scf_run 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_UNDERFLOW_FLAG IEEE_DENORMAL STOP 1 Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/TEST-2026-01-28_11-22-36/DFTB/regtest-scc/h2o-atprop2.inp.out max_scf: 20 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-05 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.000000 -------------------------------------------------------- Mixing method: DIRECT_P_MIXING -------------------------------------------------------- No outer SCF MD_PAR| Molecular dynamics protocol (MD input parameters) MD_PAR| Ensemble type NPT_I MD_PAR| Number of time steps 5 MD_PAR| Time step [fs] 0.480000 MD_PAR| Temperature [K] 330.000000 MD_PAR| Temperature tolerance [K] 0.000000 MD_PAR| Pressure [bar] 1.000000 MD_PAR| Barostat time constant [fs] 300.000000 MD_PAR| Print MD information every 1 step(s) MD_PAR| File type Print frequency [steps] File names MD_PAR| Coordinates 1 h2o-pos-1.xyz MD_PAR| Cell 1 h2o-1.cell MD_PAR| Velocities 1 h2o-vel-1.xyz MD_PAR| Energies 1 h2o-1.ener MD_PAR| Dump 20 h2o-1.restart ROT| Rotational analysis information ROT| Principal axes and moments of inertia [a.u.] ROT| 1 2 3 ROT| Eigenvalues 6.44463152640E+07 7.19605340498E+07 7.74882975153E+07 ROT| x 0.279871539454 -0.820274402162 -0.498820435187 ROT| y 0.516887545082 0.566594202476 -0.641715104591 ROT| z 0.809011240430 -0.078236275968 0.582563213720 ROT| Number of rotovibrational vectors 6 DOF| Calculation of degrees of freedom DOF| Number of atoms 96 DOF| Number of intramolecular constraints 0 DOF| Number of intermolecular constraints 0 DOF| Invariants (translations + rotations) 3 DOF| Degrees of freedom 285 DOF| Restraints information DOF| Number of intramolecular restraints 0 DOF| Number of intermolecular restraints 0 THERMOSTAT| Thermostat information for PARTICLES THERMOSTAT| Type of thermostat Nose-Hoover-Chains THERMOSTAT| Nose-Hoover-Chain length 3 THERMOSTAT| Nose-Hoover-Chain time constant [fs] 16.678205 THERMOSTAT| Order of Yoshida integrator 3 THERMOSTAT| Number of multiple time steps 2 THERMOSTAT| Initial potential energy 0.000000000000E+00 THERMOSTAT| Initial kinetic energy 0.522524531642E-03 THERMOSTAT| End of thermostat information for PARTICLES THERMOSTAT| Thermostat information for BAROSTAT THERMOSTAT| Type of thermostat Nose-Hoover-Chains THERMOSTAT| Nose-Hoover-Chain length 3 THERMOSTAT| Nose-Hoover-Chain time constant [fs] 16.678205 THERMOSTAT| Order of Yoshida integrator 3 THERMOSTAT| Number of multiple time steps 2 THERMOSTAT| Initial potential energy 0.000000000000E+00 THERMOSTAT| Initial kinetic energy 0.522524531642E-03 THERMOSTAT| End of thermostat information for BAROSTAT MD_VEL| Velocities initialization MD_VEL| Initial temperature [K] 330.000000 MD_VEL| COM velocity -0.0000000000 -0.0000000000 0.0000000000 Extrapolation method: initial_guess ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ CPASSERT failed * * | * * O/| * * /| | * * / \ fm/cp_fm_elpa.F:507 * ******************************************************************************* ===== Routine Calling Stack ===== 10 cp_fm_diag_elpa_base 9 cp_fm_diag_elpa 8 eigensolver 7 calculate_first_density_matrix 6 scf_env_initial_rho_setup 5 init_scf_run 4 qs_energies 3 qs_forces Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/TEST-2026-01-28_11-22-36/DFTB/regtest-scc/h2o-atprop3.inp.out eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.000000 -------------------------------------------------------- Mixing method: DIRECT_P_MIXING -------------------------------------------------------- No outer SCF MD_PAR| Molecular dynamics protocol (MD input parameters) MD_PAR| Ensemble type NPT_I MD_PAR| Number of time steps 5 MD_PAR| Time step [fs] 0.480000 MD_PAR| Temperature [K] 330.000000 MD_PAR| Temperature tolerance [K] 0.000000 MD_PAR| Pressure [bar] 1.000000 MD_PAR| Barostat time constant [fs] 300.000000 MD_PAR| Print MD information every 1 step(s) MD_PAR| File type Print frequency [steps] File names MD_PAR| Coordinates 1 h2o-pos-1.xyz MD_PAR| Cell 1 h2o-1.cell MD_PAR| Velocities 1 h2o-vel-1.xyz MD_PAR| Energies 1 h2o-1.ener MD_PAR| Dump 20 h2o-1.restart ROT| Rotational analysis information ROT| Principal axes and moments of inertia [a.u.] ROT| 1 2 3 ROT| Eigenvalues 6.44463152640E+07 7.19605340498E+07 7.74882975153E+07 ROT| x 0.279871539454 -0.820274402162 -0.498820435187 ROT| y 0.516887545082 0.566594202476 -0.641715104591 ROT| z 0.809011240430 -0.078236275968 0.582563213720 ROT| Number of rotovibrational vectors 6 DOF| Calculation of degrees of freedom DOF| Number of atoms 96 DOF| Number of intramolecular constraints 0 DOF| Number of intermolecular constraints 0 DOF| Invariants (translations + rotations) 3 DOF| Degrees of freedom 285 DOF| Restraints information DOF| Number of intramolecular restraints 0 DOF| Number of intermolecular restraints 0 THERMOSTAT| Thermostat information for PARTICLES THERMOSTAT| Type of thermostat Nose-Hoover-Chains THERMOSTAT| Nose-Hoover-Chain length 3 THERMOSTAT| Nose-Hoover-Chain time constant [fs] 16.678205 THERMOSTAT| Order of Yoshida integrator 3 THERMOSTAT| Number of multiple time steps 2 THERMOSTAT| Initial potential energy 0.000000000000E+00 THERMOSTAT| Initial kinetic energy 0.522524531642E-03 THERMOSTAT| End of thermostat information for PARTICLES THERMOSTAT| Thermostat information for BAROSTAT THERMOSTAT| Type of thermostat Nose-Hoover-Chains THERMOSTAT| Nose-Hoover-Chain length 3 THERMOSTAT| Nose-Hoover-Chain time constant [fs] 16.678205 THERMOSTAT| Order of Yoshida integrator 3 THERMOSTAT| Number of multiple time steps 2 THERMOSTAT| Initial potential energy 0.000000000000E+00 THERMOSTAT| Initial kinetic energy 0.522524531642E-03 THERMOSTAT| End of thermostat information for BAROSTAT MD_VEL| Velocities initialization MD_VEL| Initial temperature [K] 330.000000 MD_VEL| COM velocity -0.0000000000 -0.0000000000 0.0000000000 Extrapolation method: initial_guess ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ CPASSERT failed * * | * * O/| * * /| | * * / \ fm/cp_fm_elpa.F:507 * ******************************************************************************* ===== Routine Calling Stack ===== 10 cp_fm_diag_elpa_base 9 cp_fm_diag_elpa 8 eigensolver 7 calculate_first_density_matrix 6 scf_env_initial_rho_setup 5 init_scf_run 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_UNDERFLOW_FLAG IEEE_DENORMAL STOP 1 Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/TEST-2026-01-28_11-22-36/QS/regtest-gpw-3/rsgrid-dist-1.inp.out Orbital energies State L Occupation Energy[a.u.] Energy[eV] 1 0 1.000 -0.059214 -1.611297 Total Electron Density at R=0: 0.000000 Guess for atomic kind: H Electronic structure Total number of core electrons 0.00 Total number of valence electrons 1.00 Total number of electrons 1.00 Multiplicity not specified S 1.00 ******************************************************************************* Iteration Convergence Energy [au] ******************************************************************************* 1 0.316011E-02 -0.422390558413 2 0.333152E-03 -0.422399635530 3 0.114302E-06 -0.422399737491 Energy components [Hartree] Total Energy :: -0.422399737491 Band Energy :: -0.193019372217 Kinetic Energy :: 0.475009752129 Potential Energy :: -0.897409489620 Virial (-V/T) :: 1.889244348347 Core Energy :: -0.478923189740 XC Energy :: -0.248206713182 Coulomb Energy :: 0.304730165431 Total Pseudopotential Energy :: -0.971460622099 Local Pseudopotential Energy :: -0.971460622099 Nonlocal Pseudopotential Energy :: 0.000000000000 Confinement :: 0.175276802303 Orbital energies State L Occupation Energy[a.u.] Energy[eV] 1 0 1.000 -0.193019 -5.252324 Total Electron Density at R=0: 0.237353 Spin 1 Re-scaling the density matrix to get the right number of electrons for spin 1 # Electrons Trace(P) Scaling factor 3 4.302 0.697 Spin 2 Re-scaling the density matrix to get the right number of electrons for spin 2 # Electrons Trace(P) Scaling factor 3 4.302 0.697 Spin 1 Number of electrons: 3 Number of occupied orbitals: 3 Number of molecular orbitals: 3 Spin 2 Number of electrons: 3 Number of occupied orbitals: 3 Number of molecular orbitals: 3 Number of orbital functions: 78 Number of independent orbital functions: 78 SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ CPASSERT failed * * | * * O/| * * /| | * * / \ fm/cp_fm_elpa.F:507 * ******************************************************************************* ===== Routine Calling Stack ===== 9 cp_fm_diag_elpa_base 8 cp_fm_diag_elpa 7 eigensolver 6 qs_scf_new_mos 5 scf_env_do_scf_inner_loop 4 scf_env_do_scf 3 qs_energies 2 qs_forces 1 CP2K Abort(1) on node 0 (rank 0 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0 Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/TEST-2026-01-28_11-22-36/QS/regtest-gpw-3/3H2O_bsse.inp.out - 6 H_ghost - - 7 O_ghost - - 8 H_ghost - - 9 H_ghost - ------------------------------------------------------------------------------- ******************************************************************************* ******************************************************************************* ** ** ** ##### ## ## ** ** ## ## ## ## ## ** ** ## ## ## ###### ** ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** ** ## ### ## ## ## ## ## ## ## ## ## ## ** ** ####### ##### ## ##### ## ## #### ## ##### ## ** ** ## ## ** ** ** ** ... make the atoms dance ** ** ** ** Copyright (C) by CP2K developers group (2000-2026) ** ** J. Chem. Phys. 152, 194103 (2020) ** ** ** ******************************************************************************* TOTAL NUMBERS AND MAXIMUM NUMBERS Total number of - Atomic kinds: 4 - Atoms: 9 - Shell sets: 18 - Shells: 33 - Primitive Cartesian functions: 45 - Cartesian basis functions: 72 - Spherical basis functions: 69 Maximum angular momentum of- Orbital basis functions: 2 - Local part of the GTH pseudopotential: 2 - Non-local part of the GTH pseudopotential: 0 SCF PARAMETERS Density guess: ATOMIC -------------------------------------------------------- max_scf: 2 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-03 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.000000 -------------------------------------------------------- Mixing method: DIRECT_P_MIXING -------------------------------------------------------- No outer SCF Extrapolation method: initial_guess Number of electrons: 8 Number of occupied orbitals: 4 Number of molecular orbitals: 4 Number of orbital functions: 69 Number of independent orbital functions: 69 SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ CPASSERT failed * * | * * O/| * * /| | * * / \ fm/cp_fm_elpa.F:507 * ******************************************************************************* ===== Routine Calling Stack ===== 8 cp_fm_diag_elpa_base 7 cp_fm_diag_elpa 6 eigensolver 5 qs_scf_new_mos 4 scf_env_do_scf_inner_loop 3 scf_env_do_scf 2 qs_energies 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_DIVIDE_BY_ZERO IEEE_UNDERFLOW_FLAG IEEE_DENORMAL STOP 1 Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/TEST-2026-01-28_11-22-36/QS/regtest-gpw-3/3H2O_bsse_multi_LIST.inp.out - 6 H_ghost - - 7 O_ghost - - 8 H_ghost - - 9 H_ghost - ------------------------------------------------------------------------------- ******************************************************************************* ******************************************************************************* ** ** ** ##### ## ## ** ** ## ## ## ## ## ** ** ## ## ## ###### ** ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** ** ## ### ## ## ## ## ## ## ## ## ## ## ** ** ####### ##### ## ##### ## ## #### ## ##### ## ** ** ## ## ** ** ** ** ... make the atoms dance ** ** ** ** Copyright (C) by CP2K developers group (2000-2026) ** ** J. Chem. Phys. 152, 194103 (2020) ** ** ** ******************************************************************************* TOTAL NUMBERS AND MAXIMUM NUMBERS Total number of - Atomic kinds: 4 - Atoms: 9 - Shell sets: 18 - Shells: 33 - Primitive Cartesian functions: 45 - Cartesian basis functions: 72 - Spherical basis functions: 69 Maximum angular momentum of- Orbital basis functions: 2 - Local part of the GTH pseudopotential: 2 - Non-local part of the GTH pseudopotential: 0 SCF PARAMETERS Density guess: ATOMIC -------------------------------------------------------- max_scf: 2 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-03 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.000000 -------------------------------------------------------- Mixing method: DIRECT_P_MIXING -------------------------------------------------------- No outer SCF Extrapolation method: initial_guess Number of electrons: 8 Number of occupied orbitals: 4 Number of molecular orbitals: 4 Number of orbital functions: 69 Number of independent orbital functions: 69 SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ CPASSERT failed * * | * * O/| * * /| | * * / \ fm/cp_fm_elpa.F:507 * ******************************************************************************* ===== Routine Calling Stack ===== 8 cp_fm_diag_elpa_base 7 cp_fm_diag_elpa 6 eigensolver 5 qs_scf_new_mos 4 scf_env_do_scf_inner_loop 3 scf_env_do_scf 2 qs_energies 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_DIVIDE_BY_ZERO IEEE_UNDERFLOW_FLAG IEEE_DENORMAL STOP 1 Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/TEST-2026-01-28_11-22-36/Fist/regtest-opt/geo_opt_bfgs.inp.out CELL_REF| Volume [angstrom^3]: 287.975467 CELL_REF| Vector a [angstrom 4.951 0.000 0.000 |a| = 4.951000 CELL_REF| Vector b [angstrom 2.475 4.288 0.000 |b| = 4.951000 CELL_REF| Vector c [angstrom 0.000 0.000 13.566 |c| = 13.565600 CELL_REF| Angle (b,c), alpha [degree]: 90.000000 CELL_REF| Angle (a,c), beta [degree]: 90.000000 CELL_REF| Angle (a,b), gamma [degree]: 60.000000 CELL_REF| Numerically orthorhombic: NO CELL_REF| Periodicity XYZ EWALD| Summation is done by: SPME EWALD| Alpha parameter [ ANGSTROM^-1] 0.3500 EWALD| Real Space Cutoff [ ANGSTROM] 9.6398 EWALD| G-space max. Miller index 32 32 32 EWALD| Spline interpolation order 6 CELL_TOP| Volume [angstrom^3]: 287.975467 CELL_TOP| Vector a [angstrom 4.951 0.000 0.000 |a| = 4.951000 CELL_TOP| Vector b [angstrom 2.475 4.288 0.000 |b| = 4.951000 CELL_TOP| Vector c [angstrom 0.000 0.000 13.566 |c| = 13.565600 CELL_TOP| Angle (b,c), alpha [degree]: 90.000000 CELL_TOP| Angle (a,c), beta [degree]: 90.000000 CELL_TOP| Angle (a,b), gamma [degree]: 60.000000 CELL_TOP| Numerically orthorhombic: NO CELL_TOP| Periodicity XYZ FORCEFIELD| Total charge of the classical system: 0.0000000000 FORCEFIELD| WARNING: A non Critical ForceField parameter is missing! CP2K GOES! FORCEFIELD| Non critical parameters are:Urey-Bradley,Torsions,Impropers, Opbends and 1-4 FORCEFIELD| All missing parameters will not contribute to the potential energy! FORCEFIELD| Activate the print key FF_INFO to have a list of missing parameters SPLINE_INFO| Generating 3 splines for NONBONDED14 interactions Due to 2 different atomic kinds ...1 ...2 ...3 SPLINE_INFO| Number of unique splines computed: 1 SPLINE_INFO| Generating 3 splines for NONBONDED interactions Due to 2 different atomic kinds ...1 ...2 ...3 SPLINE_INFO| Number of unique splines computed: 3 *** WARNING in cryssym.F:180 :: Symmetry library SPGLIB not available *** Crystal Symmetry Information SPGLIB for Crystal Symmetry Information determination is not availale PW_GRID| Information for grid number 1 PW_GRID| Grid distributed over 2 processors PW_GRID| Real space group dimensions 2 1 PW_GRID| the grid is blocked: NO PW_GRID| Cutoff [a.u.] 6.8 PW_GRID| spherical cutoff: YES PW_GRID| Grid points within cutoff 819 PW_GRID| Bounds 1 -16 15 Points: 32 PW_GRID| Bounds 2 -16 15 Points: 32 PW_GRID| Bounds 3 -16 15 Points: 32 PW_GRID| Volume element (a.u.^3) 0.5931E-01 Volume (a.u.^3) 1943.3548 PW_GRID| Grid span HALFSPACE PW_GRID| Distribution Average Max Min PW_GRID| G-Vectors 409.5 416 403 PW_GRID| G-Rays 127.5 128 127 PW_GRID| Real Space Points 16384.0 16384 16384 RS_GRID| Information for grid number 1 RS_GRID| Bounds 1 -16 15 Points: 32 RS_GRID| Bounds 2 -16 15 Points: 32 RS_GRID| Bounds 3 -16 15 Points: 32 RS_GRID| Real space fully replicated RS_GRID| Group size 1 BFGS| Use rational function optimization for step estimation: NO BFGS| Use model Hessian for initial guess: YES BFGS| Restart Hessian: NO BFGS| Trust radius: 0.472 ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ CPASSERT failed * * | * * O/| * * /| | * * / \ fm/cp_fm_elpa.F:507 * ******************************************************************************* ===== Routine Calling Stack ===== 5 cp_fm_diag_elpa_base 4 cp_fm_diag_elpa 3 geoopt_bfgs 2 cp_geo_opt 1 CP2K Abort(1) on node 0 (rank 0 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0 Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/TEST-2026-01-28_11-22-36/Fist/regtest-opt/cell_opt_direct_bfgs.inp.out PW_GRID| Grid distributed over 2 processors PW_GRID| Real space group dimensions 2 1 PW_GRID| the grid is blocked: NO PW_GRID| Cutoff [a.u.] 6.8 PW_GRID| spherical cutoff: YES PW_GRID| Grid points within cutoff 819 PW_GRID| Bounds 1 -16 15 Points: 32 PW_GRID| Bounds 2 -16 15 Points: 32 PW_GRID| Bounds 3 -16 15 Points: 32 PW_GRID| Volume element (a.u.^3) 0.5931E-01 Volume (a.u.^3) 1943.3548 PW_GRID| Grid span HALFSPACE PW_GRID| Distribution Average Max Min PW_GRID| G-Vectors 409.5 416 403 PW_GRID| G-Rays 127.5 128 127 PW_GRID| Real Space Points 16384.0 16384 16384 RS_GRID| Information for grid number 5 RS_GRID| Bounds 1 -16 15 Points: 32 RS_GRID| Bounds 2 -16 15 Points: 32 RS_GRID| Bounds 3 -16 15 Points: 32 RS_GRID| Real space fully replicated RS_GRID| Group size 1 CELL_OPT| Pressure tolerance [bar]: 1.0 CELL_OPT| Keep angles between the cell vectors: NO CELL_OPT| Keep cell symmetry: NO CELL_OPT| Constraint: NONE BFGS| Use rational function optimization for step estimation: NO BFGS| Use model Hessian for initial guess: NO BFGS| Restart Hessian: NO BFGS| Trust radius: 0.472 ******************************************************************************* *** STARTING CELL OPTIMIZATION *** *** BFGS *** ******************************************************************************* CELL| Volume [angstrom^3]: 287.975467 CELL| Vector a [angstrom]: 4.951 0.000 0.000 |a| = 4.951000 CELL| Vector b [angstrom]: 2.475 4.288 0.000 |b| = 4.951000 CELL| Vector c [angstrom]: 0.000 0.000 13.566 |c| = 13.565600 CELL| Angle (b,c), alpha [degree]: 90.000000 CELL| Angle (a,c), beta [degree]: 90.000000 CELL| Angle (a,b), gamma [degree]: 60.000000 CELL| Numerically orthorhombic: NO CELL| Periodicity XYZ ENERGY| Total FORCE_EVAL ( FIST ) energy [hartree] -34.633458677020158 STRESS| Analytical stress tensor [bar] STRESS| x y z STRESS| x -5.04789876308E+05 -8.24638814428E-01 -5.18571559031E-06 STRESS| y -8.24638814428E-01 -5.04788920886E+05 3.64031296900E-05 STRESS| z -5.18571559031E-06 3.64031296900E-05 -3.04453244657E+05 STRESS| 1/3 Trace -4.38010680617E+05 STRESS| Determinant -7.75784427584E+16 STRESS| Eigenvectors and eigenvalues of the analytical stress tensor [bar] STRESS| 1 2 3 STRESS| Eigenvalues -5.04790351611E+05 -5.04788445582E+05 -3.04453244657E+05 STRESS| x 0.866389903112 -0.499368136534 -0.000000000026 STRESS| y 0.499368136534 0.866389903112 0.000000000182 STRESS| z -0.000000000068 -0.000000000170 1.000000000000 OPT| ************************************************************************** OPT| Step number 0 OPT| Optimization method BFGS OPT| Total energy [hartree] -34.6334586770 OPT| Internal pressure [bar] -438010.6806168210 OPT| Used time [s] 0.010 OPT| ************************************************************************** OPT| Estimated peak process memory [MiB] 521 -------------------------- OPTIMIZATION STEP: 1 -------------------------- ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ CPASSERT failed * * | * * O/| * * /| | * * / \ fm/cp_fm_elpa.F:507 * ******************************************************************************* ===== Routine Calling Stack ===== 5 cp_fm_diag_elpa_base 4 cp_fm_diag_elpa 3 geoopt_bfgs 2 cp_cell_opt 1 CP2K Abort(1) on node 0 (rank 0 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0 STOP 1 Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/TEST-2026-01-28_11-22-36/Fist/regtest-opt/cell_opt_bfgs_geo_opt_bfgs.inp.out CELL_REF| Vector a [angstrom 4.951 0.000 0.000 |a| = 4.951000 CELL_REF| Vector b [angstrom 2.475 4.288 0.000 |b| = 4.951000 CELL_REF| Vector c [angstrom 0.000 0.000 13.566 |c| = 13.565600 CELL_REF| Angle (b,c), alpha [degree]: 90.000000 CELL_REF| Angle (a,c), beta [degree]: 90.000000 CELL_REF| Angle (a,b), gamma [degree]: 60.000000 CELL_REF| Numerically orthorhombic: NO CELL_REF| Periodicity XYZ EWALD| Summation is done by: SPME EWALD| Alpha parameter [ ANGSTROM^-1] 0.3500 EWALD| Real Space Cutoff [ ANGSTROM] 9.6398 EWALD| G-space max. Miller index 32 32 32 EWALD| Spline interpolation order 6 CELL_TOP| Volume [angstrom^3]: 287.975467 CELL_TOP| Vector a [angstrom 4.951 0.000 0.000 |a| = 4.951000 CELL_TOP| Vector b [angstrom 2.475 4.288 0.000 |b| = 4.951000 CELL_TOP| Vector c [angstrom 0.000 0.000 13.566 |c| = 13.565600 CELL_TOP| Angle (b,c), alpha [degree]: 90.000000 CELL_TOP| Angle (a,c), beta [degree]: 90.000000 CELL_TOP| Angle (a,b), gamma [degree]: 60.000000 CELL_TOP| Numerically orthorhombic: NO CELL_TOP| Periodicity XYZ FORCEFIELD| Total charge of the classical system: 0.0000000000 FORCEFIELD| WARNING: A non Critical ForceField parameter is missing! CP2K GOES! FORCEFIELD| Non critical parameters are:Urey-Bradley,Torsions,Impropers, Opbends and 1-4 FORCEFIELD| All missing parameters will not contribute to the potential energy! FORCEFIELD| Activate the print key FF_INFO to have a list of missing parameters SPLINE_INFO| Generating 3 splines for NONBONDED14 interactions Due to 2 different atomic kinds ...1 ...2 ...3 SPLINE_INFO| Number of unique splines computed: 1 SPLINE_INFO| Generating 3 splines for NONBONDED interactions Due to 2 different atomic kinds ...1 ...2 ...3 SPLINE_INFO| Number of unique splines computed: 3 *** WARNING in cryssym.F:180 :: Symmetry library SPGLIB not available *** Crystal Symmetry Information SPGLIB for Crystal Symmetry Information determination is not availale PW_GRID| Information for grid number 4 PW_GRID| Grid distributed over 2 processors PW_GRID| Real space group dimensions 2 1 PW_GRID| the grid is blocked: NO PW_GRID| Cutoff [a.u.] 6.8 PW_GRID| spherical cutoff: YES PW_GRID| Grid points within cutoff 819 PW_GRID| Bounds 1 -16 15 Points: 32 PW_GRID| Bounds 2 -16 15 Points: 32 PW_GRID| Bounds 3 -16 15 Points: 32 PW_GRID| Volume element (a.u.^3) 0.5931E-01 Volume (a.u.^3) 1943.3548 PW_GRID| Grid span HALFSPACE PW_GRID| Distribution Average Max Min PW_GRID| G-Vectors 409.5 416 403 PW_GRID| G-Rays 127.5 128 127 PW_GRID| Real Space Points 16384.0 16384 16384 RS_GRID| Information for grid number 4 RS_GRID| Bounds 1 -16 15 Points: 32 RS_GRID| Bounds 2 -16 15 Points: 32 RS_GRID| Bounds 3 -16 15 Points: 32 RS_GRID| Real space fully replicated RS_GRID| Group size 1 CELL_OPT| Pressure tolerance [bar]: 1.0 CELL_OPT| Keep angles between the cell vectors: NO CELL_OPT| Keep cell symmetry: NO CELL_OPT| Constraint: NONE BFGS| Use rational function optimization for step estimation: NO BFGS| Use model Hessian for initial guess: NO BFGS| Restart Hessian: NO BFGS| Trust radius: 0.472 ******************************************************************************* *** STARTING CELL OPTIMIZATION *** *** BFGS *** ******************************************************************************* CELL| Volume [angstrom^3]: 287.975467 CELL| Vector a [angstrom]: 4.951 0.000 0.000 |a| = 4.951000 CELL| Vector b [angstrom]: 2.475 4.288 0.000 |b| = 4.951000 CELL| Vector c [angstrom]: 0.000 0.000 13.566 |c| = 13.565600 CELL| Angle (b,c), alpha [degree]: 90.000000 CELL| Angle (a,c), beta [degree]: 90.000000 CELL| Angle (a,b), gamma [degree]: 60.000000 CELL| Numerically orthorhombic: NO CELL| Periodicity XYZ Abort(1) on node 0 (rank 0 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0 STOP 1 Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/TEST-2026-01-28_11-22-36/Fist/regtest-opt/cs_geo_opt_bfgs.inp.out Due to 2 different atomic kinds ...1 ...2 ...3 SPLINE_INFO| Number of unique splines computed: 1 SPLINE_INFO| Generating 3 splines for NONBONDED interactions Due to 2 different atomic kinds ...1 ...2 ...3 SPLINE_INFO| Number of unique splines computed: 3 *** WARNING in cryssym.F:180 :: Symmetry library SPGLIB not available *** Crystal Symmetry Information SPGLIB for Crystal Symmetry Information determination is not availale PW_GRID| Information for grid number 5 PW_GRID| Grid distributed over 2 processors PW_GRID| Real space group dimensions 2 1 PW_GRID| the grid is blocked: NO PW_GRID| Cutoff [a.u.] 6.8 PW_GRID| spherical cutoff: YES PW_GRID| Grid points within cutoff 819 PW_GRID| Bounds 1 -16 15 Points: 32 PW_GRID| Bounds 2 -16 15 Points: 32 PW_GRID| Bounds 3 -16 15 Points: 32 PW_GRID| Volume element (a.u.^3) 0.5931E-01 Volume (a.u.^3) 1943.3548 PW_GRID| Grid span HALFSPACE PW_GRID| Distribution Average Max Min PW_GRID| G-Vectors 409.5 416 403 PW_GRID| G-Rays 127.5 128 127 PW_GRID| Real Space Points 16384.0 16384 16384 RS_GRID| Information for grid number 5 RS_GRID| Bounds 1 -16 15 Points: 32 RS_GRID| Bounds 2 -16 15 Points: 32 RS_GRID| Bounds 3 -16 15 Points: 32 RS_GRID| Real space fully replicated RS_GRID| Group size 1 BFGS| Use rational function optimization for step estimation: NO BFGS| Use model Hessian for initial guess: NO BFGS| Restart Hessian: NO BFGS| Trust radius: 0.472 ******************************************************************************* *** STARTING GEOMETRY OPTIMIZATION *** *** BFGS *** ******************************************************************************* ENERGY| Total FORCE_EVAL ( FIST ) energy [hartree] -33.536732931194372 STRESS| Analytical stress tensor [bar] STRESS| x y z STRESS| x -1.38973947029E+05 -8.24638813521E-01 -5.18610285128E-06 STRESS| y -8.24638813521E-01 -1.38972991001E+05 3.64033404827E-05 STRESS| z -5.18610285128E-06 3.64033404827E-05 8.20062813644E+04 STRESS| 1/3 Trace -6.53135522219E+04 STRESS| Determinant 1.58383857323E+15 STRESS| Eigenvectors and eigenvalues of the analytical stress tensor [bar] STRESS| 1 2 3 STRESS| Eigenvalues -1.38974422182E+05 -1.38972515848E+05 8.20062813644E+04 STRESS| x 0.866458584517 -0.499248957252 -0.000000000023 STRESS| y 0.499248957252 0.866458584517 0.000000000165 STRESS| z -0.000000000062 -0.000000000154 1.000000000000 OPT| ************************************************************************** OPT| Step number 0 OPT| Optimization method BFGS OPT| Total energy [hartree] -33.5367329312 OPT| Used time [s] 0.011 OPT| ************************************************************************** OPT| Estimated peak process memory [MiB] 525 -------------------------- OPTIMIZATION STEP: 1 -------------------------- ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ CPASSERT failed * * | * * O/| * * /| | * * / \ fm/cp_fm_elpa.F:507 * ******************************************************************************* ===== Routine Calling Stack ===== 5 cp_fm_diag_elpa_base 4 cp_fm_diag_elpa 3 geoopt_bfgs 2 cp_geo_opt 1 CP2K Abort(1) on node 0 (rank 0 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0 STOP 1 Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/TEST-2026-01-28_11-22-36/Fist/regtest-opt/cs_cell_opt_direct_bfgs.inp.out PW_GRID| Grid distributed over 2 processors PW_GRID| Real space group dimensions 2 1 PW_GRID| the grid is blocked: NO PW_GRID| Cutoff [a.u.] 6.8 PW_GRID| spherical cutoff: YES PW_GRID| Grid points within cutoff 819 PW_GRID| Bounds 1 -16 15 Points: 32 PW_GRID| Bounds 2 -16 15 Points: 32 PW_GRID| Bounds 3 -16 15 Points: 32 PW_GRID| Volume element (a.u.^3) 0.5931E-01 Volume (a.u.^3) 1943.3548 PW_GRID| Grid span HALFSPACE PW_GRID| Distribution Average Max Min PW_GRID| G-Vectors 409.5 416 403 PW_GRID| G-Rays 127.5 128 127 PW_GRID| Real Space Points 16384.0 16384 16384 RS_GRID| Information for grid number 5 RS_GRID| Bounds 1 -16 15 Points: 32 RS_GRID| Bounds 2 -16 15 Points: 32 RS_GRID| Bounds 3 -16 15 Points: 32 RS_GRID| Real space fully replicated RS_GRID| Group size 1 CELL_OPT| Pressure tolerance [bar]: 1.0 CELL_OPT| Keep angles between the cell vectors: NO CELL_OPT| Keep cell symmetry: NO CELL_OPT| Constraint: NONE BFGS| Use rational function optimization for step estimation: NO BFGS| Use model Hessian for initial guess: NO BFGS| Restart Hessian: NO BFGS| Trust radius: 0.472 ******************************************************************************* *** STARTING CELL OPTIMIZATION *** *** BFGS *** ******************************************************************************* CELL| Volume [angstrom^3]: 287.975467 CELL| Vector a [angstrom]: 4.951 0.000 0.000 |a| = 4.951000 CELL| Vector b [angstrom]: 2.475 4.288 0.000 |b| = 4.951000 CELL| Vector c [angstrom]: 0.000 0.000 13.566 |c| = 13.565600 CELL| Angle (b,c), alpha [degree]: 90.000000 CELL| Angle (a,c), beta [degree]: 90.000000 CELL| Angle (a,b), gamma [degree]: 60.000000 CELL| Numerically orthorhombic: NO CELL| Periodicity XYZ ENERGY| Total FORCE_EVAL ( FIST ) energy [hartree] -33.536732931194365 STRESS| Analytical stress tensor [bar] STRESS| x y z STRESS| x -1.38973947029E+05 -8.24638814356E-01 -5.18606785151E-06 STRESS| y -8.24638814356E-01 -1.38972991001E+05 3.64033575953E-05 STRESS| z -5.18606785151E-06 3.64033575953E-05 8.20062813644E+04 STRESS| 1/3 Trace -6.53135522219E+04 STRESS| Determinant 1.58383857323E+15 STRESS| Eigenvectors and eigenvalues of the analytical stress tensor [bar] STRESS| 1 2 3 STRESS| Eigenvalues -1.38974422182E+05 -1.38972515848E+05 8.20062813644E+04 STRESS| x 0.866458584321 -0.499248957591 -0.000000000023 STRESS| y 0.499248957591 0.866458584321 0.000000000165 STRESS| z -0.000000000062 -0.000000000154 1.000000000000 OPT| ************************************************************************** OPT| Step number 0 OPT| Optimization method BFGS OPT| Total energy [hartree] -33.5367329312 OPT| Internal pressure [bar] -65313.5522218727 OPT| Used time [s] 0.013 OPT| ************************************************************************** OPT| Estimated peak process memory [MiB] 523 -------------------------- OPTIMIZATION STEP: 1 -------------------------- ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ CPASSERT failed * * | * * O/| * * /| | * * / \ fm/cp_fm_elpa.F:507 * ******************************************************************************* ===== Routine Calling Stack ===== 5 cp_fm_diag_elpa_base 4 cp_fm_diag_elpa 3 geoopt_bfgs 2 cp_cell_opt 1 CP2K Abort(1) on node 0 (rank 0 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0 STOP 1 Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/TEST-2026-01-28_11-22-36/Fist/regtest-opt/cs_cell_opt_bfgs_geo_opt_bfgs.inp.out CELL_REF| Volume [angstrom^3]: 287.975467 CELL_REF| Vector a [angstrom 4.951 0.000 0.000 |a| = 4.951000 CELL_REF| Vector b [angstrom 2.475 4.288 0.000 |b| = 4.951000 CELL_REF| Vector c [angstrom 0.000 0.000 13.566 |c| = 13.565600 CELL_REF| Angle (b,c), alpha [degree]: 90.000000 CELL_REF| Angle (a,c), beta [degree]: 90.000000 CELL_REF| Angle (a,b), gamma [degree]: 60.000000 CELL_REF| Numerically orthorhombic: NO CELL_REF| Periodicity XYZ EWALD| Summation is done by: SPME EWALD| Alpha parameter [ ANGSTROM^-1] 0.3500 EWALD| Real Space Cutoff [ ANGSTROM] 9.6398 EWALD| G-space max. Miller index 32 32 32 EWALD| Spline interpolation order 6 CELL_TOP| Volume [angstrom^3]: 287.975467 CELL_TOP| Vector a [angstrom 4.951 0.000 0.000 |a| = 4.951000 CELL_TOP| Vector b [angstrom 2.475 4.288 0.000 |b| = 4.951000 CELL_TOP| Vector c [angstrom 0.000 0.000 13.566 |c| = 13.565600 CELL_TOP| Angle (b,c), alpha [degree]: 90.000000 CELL_TOP| Angle (a,c), beta [degree]: 90.000000 CELL_TOP| Angle (a,b), gamma [degree]: 60.000000 CELL_TOP| Numerically orthorhombic: NO CELL_TOP| Periodicity XYZ FORCEFIELD| Total charge of the classical system: 0.0000000000 FORCEFIELD| WARNING: A non Critical ForceField parameter is missing! CP2K GOES! FORCEFIELD| Non critical parameters are:Urey-Bradley,Torsions,Impropers, Opbends and 1-4 FORCEFIELD| All missing parameters will not contribute to the potential energy! FORCEFIELD| Activate the print key FF_INFO to have a list of missing parameters SPLINE_INFO| Generating 3 splines for NONBONDED14 interactions Due to 2 different atomic kinds ...1 ...2 ...3 SPLINE_INFO| Number of unique splines computed: 1 SPLINE_INFO| Generating 3 splines for NONBONDED interactions Due to 2 different atomic kinds ...1 ...2 ...3 SPLINE_INFO| Number of unique splines computed: 3 *** WARNING in cryssym.F:180 :: Symmetry library SPGLIB not available *** Crystal Symmetry Information SPGLIB for Crystal Symmetry Information determination is not availale PW_GRID| Information for grid number 4 PW_GRID| Grid distributed over 2 processors PW_GRID| Real space group dimensions 2 1 PW_GRID| the grid is blocked: NO PW_GRID| Cutoff [a.u.] 6.8 PW_GRID| spherical cutoff: YES PW_GRID| Grid points within cutoff 819 PW_GRID| Bounds 1 -16 15 Points: 32 PW_GRID| Bounds 2 -16 15 Points: 32 PW_GRID| Bounds 3 -16 15 Points: 32 PW_GRID| Volume element (a.u.^3) 0.5931E-01 Volume (a.u.^3) 1943.3548 PW_GRID| Grid span HALFSPACE PW_GRID| Distribution Average Max Min PW_GRID| G-Vectors 409.5 416 403 PW_GRID| G-Rays 127.5 128 127 PW_GRID| Real Space Points 16384.0 16384 16384 RS_GRID| Information for grid number 4 RS_GRID| Bounds 1 -16 15 Points: 32 RS_GRID| Bounds 2 -16 15 Points: 32 RS_GRID| Bounds 3 -16 15 Points: 32 RS_GRID| Real space fully replicated RS_GRID| Group size 1 CELL_OPT| Pressure tolerance [bar]: 1.0 CELL_OPT| Keep angles between the cell vectors: NO CELL_OPT| Keep cell symmetry: NO CELL_OPT| Constraint: NONE BFGS| Use rational function optimization for step estimation: NO BFGS| Use model Hessian for initial guess: NO BFGS| Restart Hessian: NO BFGS| Trust radius: 0.472 ******************************************************************************* *** STARTING CELL OPTIMIZATION *** *** BFGS *** ******************************************************************************* CELL| Volume [angstrom^3]: 287.975467 CELL| Vector a [angstrom]: 4.951 0.000 0.000 |a| = 4.951000 CELL| Vector b [angstrom]: 2.475 4.288 0.000 |b| = 4.951000 CELL| Vector c [angstrom]: 0.000 0.000 13.566 |c| = 13.565600 CELL| Angle (b,c), alpha [degree]: 90.000000 CELL| Angle (a,c), beta [degree]: 90.000000 CELL| Angle (a,b), gamma [degree]: 60.000000 CELL| Numerically orthorhombic: NO CELL| Periodicity XYZ Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/TEST-2026-01-28_11-22-36/Fist/regtest-12/argon_opt_cell.inp.out Mol Kind Ar68 charge = 0.0000000000000000 atom 1 Ar charge = 0.0000000000000000 Mol Kind Ar69 charge = 0.0000000000000000 atom 1 Ar charge = 0.0000000000000000 Mol Kind Ar70 charge = 0.0000000000000000 atom 1 Ar charge = 0.0000000000000000 atom 2 Ar charge = 0.0000000000000000 atom 3 Ar charge = 0.0000000000000000 atom 4 Ar charge = 0.0000000000000000 atom 5 Ar charge = 0.0000000000000000 atom 6 Ar charge = 0.0000000000000000 atom 7 Ar charge = 0.0000000000000000 atom 8 Ar charge = 0.0000000000000000 atom 9 Ar charge = 0.0000000000000000 atom 10 Ar charge = 0.0000000000000000 atom 11 Ar charge = 0.0000000000000000 atom 12 Ar charge = 0.0000000000000000 atom 13 Ar charge = 0.0000000000000000 atom 14 Ar charge = 0.0000000000000000 atom 15 Ar charge = 0.0000000000000000 atom 16 Ar charge = 0.0000000000000000 atom 17 Ar charge = 0.0000000000000000 atom 18 Ar charge = 0.0000000000000000 atom 19 Ar charge = 0.0000000000000000 atom 20 Ar charge = 0.0000000000000000 atom 21 Ar charge = 0.0000000000000000 atom 22 Ar charge = 0.0000000000000000 atom 23 Ar charge = 0.0000000000000000 atom 24 Ar charge = 0.0000000000000000 atom 25 Ar charge = 0.0000000000000000 atom 26 Ar charge = 0.0000000000000000 atom 27 Ar charge = 0.0000000000000000 atom 28 Ar charge = 0.0000000000000000 atom 29 Ar charge = 0.0000000000000000 atom 30 Ar charge = 0.0000000000000000 atom 31 Ar charge = 0.0000000000000000 atom 32 Ar charge = 0.0000000000000000 atom 33 Ar charge = 0.0000000000000000 atom 34 Ar charge = 0.0000000000000000 atom 35 Ar charge = 0.0000000000000000 atom 36 Ar charge = 0.0000000000000000 atom 37 Ar charge = 0.0000000000000000 atom 38 Ar charge = 0.0000000000000000 atom 39 Ar charge = 0.0000000000000000 atom 40 Ar charge = 0.0000000000000000 atom 41 Ar charge = 0.0000000000000000 atom 42 Ar charge = 0.0000000000000000 atom 43 Ar charge = 0.0000000000000000 atom 44 Ar charge = 0.0000000000000000 atom 45 Ar charge = 0.0000000000000000 atom 46 Ar charge = 0.0000000000000000 atom 47 Ar charge = 0.0000000000000000 atom 48 Ar charge = 0.0000000000000000 atom 49 Ar charge = 0.0000000000000000 atom 50 Ar charge = 0.0000000000000000 atom 51 Ar charge = 0.0000000000000000 atom 52 Ar charge = 0.0000000000000000 atom 53 Ar charge = 0.0000000000000000 atom 54 Ar charge = 0.0000000000000000 atom 55 Ar charge = 0.0000000000000000 atom 56 Ar charge = 0.0000000000000000 atom 57 Ar charge = 0.0000000000000000 atom 58 Ar charge = 0.0000000000000000 atom 59 Ar charge = 0.0000000000000000 atom 60 Ar charge = 0.0000000000000000 atom 61 Ar charge = 0.0000000000000000 atom 62 Ar charge = 0.0000000000000000 atom 63 Ar charge = 0.0000000000000000 atom 64 Ar charge = 0.0000000000000000 atom 65 Ar charge = 0.0000000000000000 atom 66 Ar charge = 0.0000000000000000 atom 67 Ar charge = 0.0000000000000000 atom 68 Ar charge = 0.0000000000000000 atom 69 Ar charge = 0.0000000000000000 atom 70 Ar charge = 0.0000000000000000 Total system charge = 0.0000000000 Total system mass = 5097452.4418579992 CELL_OPT| Pressure tolerance [bar]: 100.0 CELL_OPT| Keep angles between the cell vectors: NO CELL_OPT| Keep cell symmetry: NO CELL_OPT| Constraint: NONE ******************************************************************************* *** STARTING CELL OPTIMIZATION *** *** CONJUGATE GRADIENTS *** ******************************************************************************* CELL| Volume [angstrom^3]: 2517.114034 CELL| Vector a [angstrom]: 13.906 0.000 0.000 |a| = 13.905700 CELL| Vector b [angstrom]: 0.000 12.960 0.000 |b| = 12.959500 CELL| Vector c [angstrom]: 0.000 0.000 13.968 |c| = 13.967600 CELL| Angle (b,c), alpha [degree]: 90.000000 CELL| Angle (a,c), beta [degree]: 90.000000 CELL| Angle (a,b), gamma [degree]: 90.000000 CELL| Numerically orthorhombic: YES CELL| Periodicity XYZ Abort(1) on node 0 (rank 0 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0 STOP 1 Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/TEST-2026-01-28_11-22-36/Fist/regtest-12/argon_opt_cell_ks.inp.out All atoms are their own molecule, skipping detailed information MODULE FIST: ATOMIC COORDINATES IN ANGSTROM Atom Kind Name X Y Z q(eff) Mass 1 1 Ar 0.000000 0.000000 0.000000 0.0000 39.9480 2 1 Ar 6.565540 0.000000 0.000000 0.0000 39.9480 3 1 Ar 0.000000 3.790610 0.000000 0.0000 39.9480 4 1 Ar 6.565540 3.790610 0.000000 0.0000 39.9480 5 1 Ar 0.000000 7.581240 0.000000 0.0000 39.9480 6 1 Ar 6.565540 7.581240 0.000000 0.0000 39.9480 7 1 Ar 0.000000 11.371900 0.000000 0.0000 39.9480 8 1 Ar 6.565540 11.371900 0.000000 0.0000 39.9480 9 1 Ar 0.000000 0.000000 9.285080 0.0000 39.9480 10 1 Ar 6.565540 0.000000 9.285080 0.0000 39.9480 11 1 Ar 0.000000 3.790610 9.285080 0.0000 39.9480 12 1 Ar 6.565540 3.790610 9.285080 0.0000 39.9480 13 1 Ar 0.000000 7.581240 9.285080 0.0000 39.9480 14 1 Ar 6.565540 7.581240 9.285080 0.0000 39.9480 15 1 Ar 0.000000 11.371900 9.285080 0.0000 39.9480 16 1 Ar 6.565540 11.371900 9.285080 0.0000 39.9480 17 1 Ar 3.282770 1.895310 0.000000 0.0000 39.9480 18 1 Ar 9.848310 1.895310 0.000000 0.0000 39.9480 19 1 Ar 3.282770 5.685920 0.000000 0.0000 39.9480 20 1 Ar 9.848310 5.685920 0.000000 0.0000 39.9480 21 1 Ar 3.282770 9.476540 0.000000 0.0000 39.9480 22 1 Ar 9.848310 9.476540 0.000000 0.0000 39.9480 23 1 Ar 3.282770 1.895310 9.285080 0.0000 39.9480 24 1 Ar 9.848310 1.895310 9.285080 0.0000 39.9480 25 1 Ar 3.282770 5.685920 9.285080 0.0000 39.9480 26 1 Ar 9.848310 5.685920 9.285080 0.0000 39.9480 27 1 Ar 3.282770 9.476540 9.285080 0.0000 39.9480 28 1 Ar 9.848310 9.476540 9.285080 0.0000 39.9480 29 1 Ar 2.188510 0.000000 3.095020 0.0000 39.9480 30 1 Ar 8.754040 0.000000 3.095020 0.0000 39.9480 31 1 Ar 2.188510 3.790610 3.095020 0.0000 39.9480 32 1 Ar 8.754040 3.790610 3.095020 0.0000 39.9480 33 1 Ar 2.188510 7.581240 3.095020 0.0000 39.9480 34 1 Ar 8.754040 7.581240 3.095020 0.0000 39.9480 35 1 Ar 2.188510 11.371900 3.095020 0.0000 39.9480 36 1 Ar 8.754040 11.371900 3.095020 0.0000 39.9480 37 1 Ar 2.188510 0.000000 12.380100 0.0000 39.9480 38 1 Ar 8.754040 0.000000 12.380100 0.0000 39.9480 39 1 Ar 2.188510 3.790610 12.380100 0.0000 39.9480 40 1 Ar 8.754040 3.790610 12.380100 0.0000 39.9480 41 1 Ar 2.188510 7.581240 12.380100 0.0000 39.9480 42 1 Ar 8.754040 7.581240 12.380100 0.0000 39.9480 43 1 Ar 2.188510 11.371900 12.380100 0.0000 39.9480 44 1 Ar 8.754040 11.371900 12.380100 0.0000 39.9480 45 1 Ar 5.471280 1.895310 3.095020 0.0000 39.9480 46 1 Ar 12.036800 1.895310 3.095020 0.0000 39.9480 47 1 Ar 5.471280 5.685920 3.095020 0.0000 39.9480 48 1 Ar 12.036800 5.685920 3.095020 0.0000 39.9480 49 1 Ar 5.471280 9.476540 3.095020 0.0000 39.9480 50 1 Ar 12.036800 9.476540 3.095020 0.0000 39.9480 51 1 Ar 5.471280 1.895310 12.380100 0.0000 39.9480 52 1 Ar 12.036800 1.895310 12.380100 0.0000 39.9480 53 1 Ar 5.471280 5.685920 12.380100 0.0000 39.9480 54 1 Ar 12.036800 5.685920 12.380100 0.0000 39.9480 55 1 Ar 5.471280 9.476540 12.380100 0.0000 39.9480 56 1 Ar 12.036800 9.476540 12.380100 0.0000 39.9480 57 1 Ar 1.094260 1.895310 6.190050 0.0000 39.9480 58 1 Ar 7.659820 1.895310 6.190050 0.0000 39.9480 59 1 Ar 1.094260 5.685920 6.190050 0.0000 39.9480 60 1 Ar 7.659820 5.685920 6.190050 0.0000 39.9480 61 1 Ar 1.094260 9.476540 6.190050 0.0000 39.9480 62 1 Ar 7.659820 9.476540 6.190050 0.0000 39.9480 63 1 Ar 4.377030 0.000000 6.190050 0.0000 39.9480 64 1 Ar 10.942600 0.000000 6.190050 0.0000 39.9480 65 1 Ar 4.377030 3.790610 6.190050 0.0000 39.9480 66 1 Ar 10.942600 3.790610 6.190050 0.0000 39.9480 67 1 Ar 4.377030 7.581240 6.190050 0.0000 39.9480 68 1 Ar 10.942600 7.581240 6.190050 0.0000 39.9480 69 1 Ar 4.377030 11.371900 6.190050 0.0000 39.9480 70 1 Ar 10.942600 11.371900 6.190050 0.0000 39.9480 CELL_OPT| Pressure tolerance [bar]: 100.0 CELL_OPT| Keep angles between the cell vectors: YES CELL_OPT| Keep cell symmetry: NO CELL_OPT| Constraint: NONE ******************************************************************************* *** STARTING CELL OPTIMIZATION *** *** CONJUGATE GRADIENTS *** ******************************************************************************* CELL| Volume [angstrom^3]: 2517.114034 CELL| Vector a [angstrom]: 13.906 0.000 0.000 |a| = 13.905700 CELL| Vector b [angstrom]: 0.000 12.960 0.000 |b| = 12.959500 CELL| Vector c [angstrom]: 0.000 0.000 13.968 |c| = 13.967600 CELL| Angle (b,c), alpha [degree]: 90.000000 CELL| Angle (a,c), beta [degree]: 90.000000 CELL| Angle (a,b), gamma [degree]: 90.000000 CELL| Numerically orthorhombic: YES CELL| Periodicity XYZ Abort(1) on node 0 (rank 0 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0 STOP 1 Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/TEST-2026-01-28_11-22-36/Fist/regtest-12/Si_tersoff.inp.out CELL_REF| Periodicity XYZ EWALD| not used CELL_TOP| Volume [angstrom^3]: 529.361107 CELL_TOP| Vector a [angstrom 8.132 0.000 0.000 |a| = 8.132142 CELL_TOP| Vector b [angstrom 0.000 8.068 0.000 |b| = 8.068142 CELL_TOP| Vector c [angstrom 0.000 0.000 8.068 |c| = 8.068142 CELL_TOP| Angle (b,c), alpha [degree]: 90.000000 CELL_TOP| Angle (a,c), beta [degree]: 90.000000 CELL_TOP| Angle (a,b), gamma [degree]: 90.000000 CELL_TOP| Numerically orthorhombic: YES CELL_TOP| Periodicity XYZ GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. FORCEFIELD| Total charge of the classical system: 0.0000000000 FORCEFIELD| WARNING: A non Critical ForceField parameter is missing! CP2K GOES! FORCEFIELD| Non critical parameters are:Urey-Bradley,Torsions,Impropers, Opbends and 1-4 FORCEFIELD| All missing parameters will not contribute to the potential energy! FORCEFIELD| Activate the print key FF_INFO to have a list of missing parameters SPLINE_INFO| Generating 1 splines for NONBONDED14 interactions Due to 1 different atomic kinds ...1 SPLINE_INFO| Number of unique splines computed: 1 SPLINE_INFO| Generating 1 splines for NONBONDED interactions Due to 1 different atomic kinds ...1 SPLINE_INFO| Number of unique splines computed: 1 MOLECULE KIND INFORMATION All atoms are their own molecule, skipping detailed information MODULE FIST: ATOMIC COORDINATES IN ANGSTROM Atom Kind Name X Y Z q(eff) Mass 1 1 Si -0.918226 0.990376 -0.860048 0.0000 28.0855 2 1 Si 1.479028 0.836273 0.054950 0.0000 28.0855 3 1 Si 1.925152 -1.199510 2.345385 0.0000 28.0855 4 1 Si 0.266555 2.065183 2.059274 0.0000 28.0855 5 1 Si 3.788242 1.028906 -1.015022 0.0000 28.0855 6 1 Si 6.724633 3.579114 -0.717305 0.0000 28.0855 7 1 Si 6.585233 0.503972 1.488895 0.0000 28.0855 8 1 Si 4.685992 1.994961 1.344656 0.0000 28.0855 9 1 Si 0.508713 4.242047 0.507717 0.0000 28.0855 10 1 Si 1.421388 6.497494 -0.272373 0.0000 28.0855 11 1 Si 2.622551 4.614965 1.714435 0.0000 28.0855 12 1 Si -0.685893 5.112010 2.624594 0.0000 28.0855 13 1 Si 4.642024 4.222212 0.303866 0.0000 28.0855 14 1 Si 5.834243 6.286337 1.177939 0.0000 28.0855 15 1 Si 6.097498 3.076299 3.031547 0.0000 28.0855 16 1 Si 4.362824 6.681948 2.990362 0.0000 28.0855 17 1 Si -0.356356 -0.550843 3.360639 0.0000 28.0855 18 1 Si 2.702525 1.284557 2.452036 0.0000 28.0855 19 1 Si 2.825242 0.471714 4.802085 0.0000 28.0855 20 1 Si 0.483768 1.627857 4.622986 0.0000 28.0855 21 1 Si 5.439686 -0.089383 4.644714 0.0000 28.0855 22 1 Si 6.064882 2.104572 5.312743 0.0000 28.0855 23 1 Si 5.368093 -0.875089 7.035699 0.0000 28.0855 24 1 Si 3.799684 3.261908 6.113692 0.0000 28.0855 25 1 Si 0.611838 4.243262 4.719472 0.0000 28.0855 26 1 Si 2.027208 6.287116 4.866782 0.0000 28.0855 27 1 Si 1.448781 2.857525 6.749409 0.0000 28.0855 28 1 Si 0.120137 7.312618 5.832985 0.0000 28.0855 29 1 Si 2.745601 3.407532 3.707231 0.0000 28.0855 30 1 Si 4.870229 4.709077 4.237339 0.0000 28.0855 31 1 Si 6.738968 5.405415 5.786823 0.0000 28.0855 32 1 Si 3.511662 5.751478 6.718400 0.0000 28.0855 CELL_OPT| Pressure tolerance [bar]: 100.0 CELL_OPT| Keep angles between the cell vectors: NO CELL_OPT| Keep cell symmetry: NO CELL_OPT| Constraint: NONE ******************************************************************************* *** STARTING CELL OPTIMIZATION *** *** CONJUGATE GRADIENTS *** ******************************************************************************* CELL| Volume [angstrom^3]: 529.361107 CELL| Vector a [angstrom]: 8.132 0.000 0.000 |a| = 8.132142 CELL| Vector b [angstrom]: 0.000 8.068 0.000 |b| = 8.068142 CELL| Vector c [angstrom]: 0.000 0.000 8.068 |c| = 8.068142 CELL| Angle (b,c), alpha [degree]: 90.000000 CELL| Angle (a,c), beta [degree]: 90.000000 CELL| Angle (a,b), gamma [degree]: 90.000000 CELL| Numerically orthorhombic: YES CELL| Periodicity XYZ Abort(1) on node 0 (rank 0 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0 STOP 1 Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/TEST-2026-01-28_11-22-36/QS/regtest-embed/H2O_H2_pbe.inp.out MEMORY| system memory details [Kb] MEMORY| rank 0 min max average MEMORY| MemTotal 92675724 92675724 92675724 92675724 MEMORY| MemFree 41823364 41823364 41823364 41823364 MEMORY| Buffers 279016 279016 279016 279016 MEMORY| Cached 36062984 36062984 36062984 36062984 MEMORY| Slab 1950936 1950936 1950936 1950936 MEMORY| SReclaimable 1524000 1524000 1524000 1524000 MEMORY| MemLikelyFree 79689364 79689364 79689364 79689364 *** Fundamental physical constants (SI units) *** *** Literature: B. J. Mohr and B. N. Taylor, *** CODATA recommended values of the fundamental physical *** constants: 2006, Web Version 5.1 *** http://physics.nist.gov/constants Speed of light in vacuum [m/s] 2.99792458000000E+08 Magnetic constant or permeability of vacuum [N/A**2] 1.25663706143592E-06 Electric constant or permittivity of vacuum [F/m] 8.85418781762039E-12 Planck constant (h) [J*s] 6.62606896000000E-34 Planck constant (h-bar) [J*s] 1.05457162825177E-34 Elementary charge [C] 1.60217648700000E-19 Electron mass [kg] 9.10938215000000E-31 Electron g factor [ ] -2.00231930436220E+00 Proton mass [kg] 1.67262163700000E-27 Fine-structure constant 7.29735253760000E-03 Rydberg constant [1/m] 1.09737315685270E+07 Avogadro constant [1/mol] 6.02214179000000E+23 Boltzmann constant [J/K] 1.38065040000000E-23 Atomic mass unit [kg] 1.66053878200000E-27 Bohr radius [m] 5.29177208590000E-11 *** Conversion factors *** [u] -> [a.u.] 1.82288848426455E+03 [Angstrom] -> [Bohr] = [a.u.] 1.88972613288564E+00 [a.u.] = [Bohr] -> [Angstrom] 5.29177208590000E-01 [a.u.] -> [s] 2.41888432650478E-17 [a.u.] -> [fs] 2.41888432650478E-02 [a.u.] -> [J] 4.35974393937059E-18 [a.u.] -> [N] 8.23872205491840E-08 [a.u.] -> [K] 3.15774647902944E+05 [a.u.] -> [kJ/mol] 2.62549961709828E+03 [a.u.] -> [kcal/mol] 6.27509468713739E+02 [a.u.] -> [Pa] 2.94210107994716E+13 [a.u.] -> [bar] 2.94210107994716E+08 [a.u.] -> [atm] 2.90362800883016E+08 [a.u.] -> [eV] 2.72113838565563E+01 [a.u.] -> [Hz] 6.57968392072181E+15 [a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05 [a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03 EMBED_ENV| Number of created MPI groups: 1 EMBED_ENV| Task to group correspondence: ( 0 : 0) ( 1 : 0) CELL_TOP| Volume [angstrom^3]: 125.000000 CELL_TOP| Vector a [angstrom 5.000 0.000 0.000 |a| = 5.000000 CELL_TOP| Vector b [angstrom 0.000 5.000 0.000 |b| = 5.000000 CELL_TOP| Vector c [angstrom 0.000 0.000 5.000 |c| = 5.000000 CELL_TOP| Angle (b,c), alpha [degree]: 90.000000 CELL_TOP| Angle (a,c), beta [degree]: 90.000000 CELL_TOP| Angle (a,b), gamma [degree]: 90.000000 CELL_TOP| Numerically orthorhombic: YES CELL_TOP| Periodicity XYZ GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. CELL| Volume [angstrom^3]: 125.000000 CELL| Vector a [angstrom]: 5.000 0.000 0.000 |a| = 5.000000 CELL| Vector b [angstrom]: 0.000 5.000 0.000 |b| = 5.000000 CELL| Vector c [angstrom]: 0.000 0.000 5.000 |c| = 5.000000 CELL| Angle (b,c), alpha [degree]: 90.000000 CELL| Angle (a,c), beta [degree]: 90.000000 CELL| Angle (a,b), gamma [degree]: 90.000000 CELL| Numerically orthorhombic: YES CELL| Periodicity XYZ CELL_REF| Volume [angstrom^3]: 125.000000 CELL_REF| Vector a [angstrom 5.000 0.000 0.000 |a| = 5.000000 CELL_REF| Vector b [angstrom 0.000 5.000 0.000 |b| = 5.000000 CELL_REF| Vector c [angstrom 0.000 0.000 5.000 |c| = 5.000000 CELL_REF| Angle (b,c), alpha [degree]: 90.000000 CELL_REF| Angle (a,c), beta [degree]: 90.000000 CELL_REF| Angle (a,b), gamma [degree]: 90.000000 CELL_REF| Numerically orthorhombic: YES CELL_REF| Periodicity XYZ MOLECULE KIND INFORMATION All atoms are their own molecule, skipping detailed information 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_UNDERFLOW_FLAG IEEE_DENORMAL STOP 1 Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/TEST-2026-01-28_11-22-36/QS/regtest-embed/H2O_H2_pbe_mp2.inp.out Proton mass [kg] 1.67262163700000E-27 Fine-structure constant 7.29735253760000E-03 Rydberg constant [1/m] 1.09737315685270E+07 Avogadro constant [1/mol] 6.02214179000000E+23 Boltzmann constant [J/K] 1.38065040000000E-23 Atomic mass unit [kg] 1.66053878200000E-27 Bohr radius [m] 5.29177208590000E-11 *** Conversion factors *** [u] -> [a.u.] 1.82288848426455E+03 [Angstrom] -> [Bohr] = [a.u.] 1.88972613288564E+00 [a.u.] = [Bohr] -> [Angstrom] 5.29177208590000E-01 [a.u.] -> [s] 2.41888432650478E-17 [a.u.] -> [fs] 2.41888432650478E-02 [a.u.] -> [J] 4.35974393937059E-18 [a.u.] -> [N] 8.23872205491840E-08 [a.u.] -> [K] 3.15774647902944E+05 [a.u.] -> [kJ/mol] 2.62549961709828E+03 [a.u.] -> [kcal/mol] 6.27509468713739E+02 [a.u.] -> [Pa] 2.94210107994716E+13 [a.u.] -> [bar] 2.94210107994716E+08 [a.u.] -> [atm] 2.90362800883016E+08 [a.u.] -> [eV] 2.72113838565563E+01 [a.u.] -> [Hz] 6.57968392072181E+15 [a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05 [a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03 EMBED_ENV| Number of created MPI groups: 1 EMBED_ENV| Task to group correspondence: ( 0 : 0) ( 1 : 0) CELL_TOP| Volume [angstrom^3]: 125.000000 CELL_TOP| Vector a [angstrom 5.000 0.000 0.000 |a| = 5.000000 CELL_TOP| Vector b [angstrom 0.000 5.000 0.000 |b| = 5.000000 CELL_TOP| Vector c [angstrom 0.000 0.000 5.000 |c| = 5.000000 CELL_TOP| Angle (b,c), alpha [degree]: 90.000000 CELL_TOP| Angle (a,c), beta [degree]: 90.000000 CELL_TOP| Angle (a,b), gamma [degree]: 90.000000 CELL_TOP| Numerically orthorhombic: YES CELL_TOP| Periodicity XYZ SUBCELL GRID INFO FOR THE NONBONDED NEIGHBOR LISTS NUMBER OF SUBCELLS :: 2 2 2 NUMBER OF PERIODIC IMAGES :: 1 1 1 NUMBER OF INTERACTING SUBCELLS :: 2 2 2 GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. CELL| Volume [angstrom^3]: 125.000000 CELL| Vector a [angstrom]: 5.000 0.000 0.000 |a| = 5.000000 CELL| Vector b [angstrom]: 0.000 5.000 0.000 |b| = 5.000000 CELL| Vector c [angstrom]: 0.000 0.000 5.000 |c| = 5.000000 CELL| Angle (b,c), alpha [degree]: 90.000000 CELL| Angle (a,c), beta [degree]: 90.000000 CELL| Angle (a,b), gamma [degree]: 90.000000 CELL| Numerically orthorhombic: YES CELL| Periodicity XYZ CELL_REF| Volume [angstrom^3]: 125.000000 CELL_REF| Vector a [angstrom 5.000 0.000 0.000 |a| = 5.000000 CELL_REF| Vector b [angstrom 0.000 5.000 0.000 |b| = 5.000000 CELL_REF| Vector c [angstrom 0.000 0.000 5.000 |c| = 5.000000 CELL_REF| Angle (b,c), alpha [degree]: 90.000000 CELL_REF| Angle (a,c), beta [degree]: 90.000000 CELL_REF| Angle (a,b), gamma [degree]: 90.000000 CELL_REF| Numerically orthorhombic: YES CELL_REF| Periodicity XYZ MOLECULE KIND INFORMATION All atoms are their own molecule, skipping detailed information DISTRIBUTION OF THE MOLECULES Process Number of molecules 0 3 1 2 Sum 5 Process Kind Local molecules (global indices) 0 1 1 2 3 4 4 5 5 DISTRIBUTION OF THE PARTICLES Process Number of particles 0 3 1 2 Sum 5 Process Kind Local particles (global indices) 0 1 1 2 4 5 Abort(1) on node 0 (rank 0 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0 Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/TEST-2026-01-28_11-22-36/QS/regtest-embed/H2O_H2_pbe_rpa_restart.inp.out Proton mass [kg] 1.67262163700000E-27 Fine-structure constant 7.29735253760000E-03 Rydberg constant [1/m] 1.09737315685270E+07 Avogadro constant [1/mol] 6.02214179000000E+23 Boltzmann constant [J/K] 1.38065040000000E-23 Atomic mass unit [kg] 1.66053878200000E-27 Bohr radius [m] 5.29177208590000E-11 *** Conversion factors *** [u] -> [a.u.] 1.82288848426455E+03 [Angstrom] -> [Bohr] = [a.u.] 1.88972613288564E+00 [a.u.] = [Bohr] -> [Angstrom] 5.29177208590000E-01 [a.u.] -> [s] 2.41888432650478E-17 [a.u.] -> [fs] 2.41888432650478E-02 [a.u.] -> [J] 4.35974393937059E-18 [a.u.] -> [N] 8.23872205491840E-08 [a.u.] -> [K] 3.15774647902944E+05 [a.u.] -> [kJ/mol] 2.62549961709828E+03 [a.u.] -> [kcal/mol] 6.27509468713739E+02 [a.u.] -> [Pa] 2.94210107994716E+13 [a.u.] -> [bar] 2.94210107994716E+08 [a.u.] -> [atm] 2.90362800883016E+08 [a.u.] -> [eV] 2.72113838565563E+01 [a.u.] -> [Hz] 6.57968392072181E+15 [a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05 [a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03 EMBED_ENV| Number of created MPI groups: 1 EMBED_ENV| Task to group correspondence: ( 0 : 0) ( 1 : 0) CELL_TOP| Volume [angstrom^3]: 125.000000 CELL_TOP| Vector a [angstrom 5.000 0.000 0.000 |a| = 5.000000 CELL_TOP| Vector b [angstrom 0.000 5.000 0.000 |b| = 5.000000 CELL_TOP| Vector c [angstrom 0.000 0.000 5.000 |c| = 5.000000 CELL_TOP| Angle (b,c), alpha [degree]: 90.000000 CELL_TOP| Angle (a,c), beta [degree]: 90.000000 CELL_TOP| Angle (a,b), gamma [degree]: 90.000000 CELL_TOP| Numerically orthorhombic: YES CELL_TOP| Periodicity XYZ SUBCELL GRID INFO FOR THE NONBONDED NEIGHBOR LISTS NUMBER OF SUBCELLS :: 2 2 2 NUMBER OF PERIODIC IMAGES :: 1 1 1 NUMBER OF INTERACTING SUBCELLS :: 2 2 2 GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. CELL| Volume [angstrom^3]: 125.000000 CELL| Vector a [angstrom]: 5.000 0.000 0.000 |a| = 5.000000 CELL| Vector b [angstrom]: 0.000 5.000 0.000 |b| = 5.000000 CELL| Vector c [angstrom]: 0.000 0.000 5.000 |c| = 5.000000 CELL| Angle (b,c), alpha [degree]: 90.000000 CELL| Angle (a,c), beta [degree]: 90.000000 CELL| Angle (a,b), gamma [degree]: 90.000000 CELL| Numerically orthorhombic: YES CELL| Periodicity XYZ CELL_REF| Volume [angstrom^3]: 125.000000 CELL_REF| Vector a [angstrom 5.000 0.000 0.000 |a| = 5.000000 CELL_REF| Vector b [angstrom 0.000 5.000 0.000 |b| = 5.000000 CELL_REF| Vector c [angstrom 0.000 0.000 5.000 |c| = 5.000000 CELL_REF| Angle (b,c), alpha [degree]: 90.000000 CELL_REF| Angle (a,c), beta [degree]: 90.000000 CELL_REF| Angle (a,b), gamma [degree]: 90.000000 CELL_REF| Numerically orthorhombic: YES CELL_REF| Periodicity XYZ MOLECULE KIND INFORMATION All atoms are their own molecule, skipping detailed information DISTRIBUTION OF THE MOLECULES Process Number of molecules 0 3 1 2 Sum 5 Process Kind Local molecules (global indices) 0 1 1 2 3 4 4 5 5 DISTRIBUTION OF THE PARTICLES Process Number of particles 0 3 1 2 Sum 5 Process Kind Local particles (global indices) 0 1 1 2 4 5 Abort(1) on node 0 (rank 0 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0 Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/TEST-2026-01-28_11-22-36/QS/regtest-embed/H_H_pbe_pbe0_singlet_roks.inp.out MEMORY| system memory details [Kb] MEMORY| rank 0 min max average MEMORY| MemTotal 92675724 92675724 92675724 92675724 MEMORY| MemFree 47364272 47364272 47364272 47364272 MEMORY| Buffers 279036 279036 279036 279036 MEMORY| Cached 36048200 36048200 36048200 36048200 MEMORY| Slab 1952724 1952724 1952724 1952724 MEMORY| SReclaimable 1525156 1525156 1525156 1525156 MEMORY| MemLikelyFree 85216664 85216664 85216664 85216664 *** Fundamental physical constants (SI units) *** *** Literature: B. J. Mohr and B. N. Taylor, *** CODATA recommended values of the fundamental physical *** constants: 2006, Web Version 5.1 *** http://physics.nist.gov/constants Speed of light in vacuum [m/s] 2.99792458000000E+08 Magnetic constant or permeability of vacuum [N/A**2] 1.25663706143592E-06 Electric constant or permittivity of vacuum [F/m] 8.85418781762039E-12 Planck constant (h) [J*s] 6.62606896000000E-34 Planck constant (h-bar) [J*s] 1.05457162825177E-34 Elementary charge [C] 1.60217648700000E-19 Electron mass [kg] 9.10938215000000E-31 Electron g factor [ ] -2.00231930436220E+00 Proton mass [kg] 1.67262163700000E-27 Fine-structure constant 7.29735253760000E-03 Rydberg constant [1/m] 1.09737315685270E+07 Avogadro constant [1/mol] 6.02214179000000E+23 Boltzmann constant [J/K] 1.38065040000000E-23 Atomic mass unit [kg] 1.66053878200000E-27 Bohr radius [m] 5.29177208590000E-11 *** Conversion factors *** [u] -> [a.u.] 1.82288848426455E+03 [Angstrom] -> [Bohr] = [a.u.] 1.88972613288564E+00 [a.u.] = [Bohr] -> [Angstrom] 5.29177208590000E-01 [a.u.] -> [s] 2.41888432650478E-17 [a.u.] -> [fs] 2.41888432650478E-02 [a.u.] -> [J] 4.35974393937059E-18 [a.u.] -> [N] 8.23872205491840E-08 [a.u.] -> [K] 3.15774647902944E+05 [a.u.] -> [kJ/mol] 2.62549961709828E+03 [a.u.] -> [kcal/mol] 6.27509468713739E+02 [a.u.] -> [Pa] 2.94210107994716E+13 [a.u.] -> [bar] 2.94210107994716E+08 [a.u.] -> [atm] 2.90362800883016E+08 [a.u.] -> [eV] 2.72113838565563E+01 [a.u.] -> [Hz] 6.57968392072181E+15 [a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05 [a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03 EMBED_ENV| Number of created MPI groups: 1 EMBED_ENV| Task to group correspondence: ( 0 : 0) ( 1 : 0) CELL_TOP| Volume [angstrom^3]: 125.000000 CELL_TOP| Vector a [angstrom 5.000 0.000 0.000 |a| = 5.000000 CELL_TOP| Vector b [angstrom 0.000 5.000 0.000 |b| = 5.000000 CELL_TOP| Vector c [angstrom 0.000 0.000 5.000 |c| = 5.000000 CELL_TOP| Angle (b,c), alpha [degree]: 90.000000 CELL_TOP| Angle (a,c), beta [degree]: 90.000000 CELL_TOP| Angle (a,b), gamma [degree]: 90.000000 CELL_TOP| Numerically orthorhombic: YES CELL_TOP| Periodicity XYZ GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. CELL| Volume [angstrom^3]: 125.000000 CELL| Vector a [angstrom]: 5.000 0.000 0.000 |a| = 5.000000 CELL| Vector b [angstrom]: 0.000 5.000 0.000 |b| = 5.000000 CELL| Vector c [angstrom]: 0.000 0.000 5.000 |c| = 5.000000 CELL| Angle (b,c), alpha [degree]: 90.000000 CELL| Angle (a,c), beta [degree]: 90.000000 CELL| Angle (a,b), gamma [degree]: 90.000000 CELL| Numerically orthorhombic: YES CELL| Periodicity XYZ CELL_REF| Volume [angstrom^3]: 125.000000 CELL_REF| Vector a [angstrom 5.000 0.000 0.000 |a| = 5.000000 CELL_REF| Vector b [angstrom 0.000 5.000 0.000 |b| = 5.000000 CELL_REF| Vector c [angstrom 0.000 0.000 5.000 |c| = 5.000000 CELL_REF| Angle (b,c), alpha [degree]: 90.000000 CELL_REF| Angle (a,c), beta [degree]: 90.000000 CELL_REF| Angle (a,b), gamma [degree]: 90.000000 CELL_REF| Numerically orthorhombic: YES CELL_REF| Periodicity XYZ MOLECULE KIND INFORMATION All atoms are their own molecule, skipping detailed information 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_UNDERFLOW_FLAG IEEE_DENORMAL STOP 1 Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/TEST-2026-01-28_11-22-36/QS/regtest-embed/H2O_H2_pbe_grid.inp.out MEMORY| system memory details [Kb] MEMORY| rank 0 min max average MEMORY| MemTotal 92675724 92675724 92675724 92675724 MEMORY| MemFree 47673128 47673128 47673128 47673128 MEMORY| Buffers 279036 279036 279036 279036 MEMORY| Cached 36095272 36095272 36095272 36095272 MEMORY| Slab 1952944 1952944 1952944 1952944 MEMORY| SReclaimable 1525228 1525228 1525228 1525228 MEMORY| MemLikelyFree 85572664 85572664 85572664 85572664 *** Fundamental physical constants (SI units) *** *** Literature: B. J. Mohr and B. N. Taylor, *** CODATA recommended values of the fundamental physical *** constants: 2006, Web Version 5.1 *** http://physics.nist.gov/constants Speed of light in vacuum [m/s] 2.99792458000000E+08 Magnetic constant or permeability of vacuum [N/A**2] 1.25663706143592E-06 Electric constant or permittivity of vacuum [F/m] 8.85418781762039E-12 Planck constant (h) [J*s] 6.62606896000000E-34 Planck constant (h-bar) [J*s] 1.05457162825177E-34 Elementary charge [C] 1.60217648700000E-19 Electron mass [kg] 9.10938215000000E-31 Electron g factor [ ] -2.00231930436220E+00 Proton mass [kg] 1.67262163700000E-27 Fine-structure constant 7.29735253760000E-03 Rydberg constant [1/m] 1.09737315685270E+07 Avogadro constant [1/mol] 6.02214179000000E+23 Boltzmann constant [J/K] 1.38065040000000E-23 Atomic mass unit [kg] 1.66053878200000E-27 Bohr radius [m] 5.29177208590000E-11 *** Conversion factors *** [u] -> [a.u.] 1.82288848426455E+03 [Angstrom] -> [Bohr] = [a.u.] 1.88972613288564E+00 [a.u.] = [Bohr] -> [Angstrom] 5.29177208590000E-01 [a.u.] -> [s] 2.41888432650478E-17 [a.u.] -> [fs] 2.41888432650478E-02 [a.u.] -> [J] 4.35974393937059E-18 [a.u.] -> [N] 8.23872205491840E-08 [a.u.] -> [K] 3.15774647902944E+05 [a.u.] -> [kJ/mol] 2.62549961709828E+03 [a.u.] -> [kcal/mol] 6.27509468713739E+02 [a.u.] -> [Pa] 2.94210107994716E+13 [a.u.] -> [bar] 2.94210107994716E+08 [a.u.] -> [atm] 2.90362800883016E+08 [a.u.] -> [eV] 2.72113838565563E+01 [a.u.] -> [Hz] 6.57968392072181E+15 [a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05 [a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03 EMBED_ENV| Number of created MPI groups: 1 EMBED_ENV| Task to group correspondence: ( 0 : 0) ( 1 : 0) CELL_TOP| Volume [angstrom^3]: 125.000000 CELL_TOP| Vector a [angstrom 5.000 0.000 0.000 |a| = 5.000000 CELL_TOP| Vector b [angstrom 0.000 5.000 0.000 |b| = 5.000000 CELL_TOP| Vector c [angstrom 0.000 0.000 5.000 |c| = 5.000000 CELL_TOP| Angle (b,c), alpha [degree]: 90.000000 CELL_TOP| Angle (a,c), beta [degree]: 90.000000 CELL_TOP| Angle (a,b), gamma [degree]: 90.000000 CELL_TOP| Numerically orthorhombic: YES CELL_TOP| Periodicity XYZ GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. CELL| Volume [angstrom^3]: 125.000000 CELL| Vector a [angstrom]: 5.000 0.000 0.000 |a| = 5.000000 CELL| Vector b [angstrom]: 0.000 5.000 0.000 |b| = 5.000000 CELL| Vector c [angstrom]: 0.000 0.000 5.000 |c| = 5.000000 CELL| Angle (b,c), alpha [degree]: 90.000000 CELL| Angle (a,c), beta [degree]: 90.000000 CELL| Angle (a,b), gamma [degree]: 90.000000 CELL| Numerically orthorhombic: YES CELL| Periodicity XYZ CELL_REF| Volume [angstrom^3]: 125.000000 CELL_REF| Vector a [angstrom 5.000 0.000 0.000 |a| = 5.000000 CELL_REF| Vector b [angstrom 0.000 5.000 0.000 |b| = 5.000000 CELL_REF| Vector c [angstrom 0.000 0.000 5.000 |c| = 5.000000 CELL_REF| Angle (b,c), alpha [degree]: 90.000000 CELL_REF| Angle (a,c), beta [degree]: 90.000000 CELL_REF| Angle (a,b), gamma [degree]: 90.000000 CELL_REF| Numerically orthorhombic: YES CELL_REF| Periodicity XYZ MOLECULE KIND INFORMATION All atoms are their own molecule, skipping detailed information 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_UNDERFLOW_FLAG IEEE_DENORMAL STOP 1 Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/TEST-2026-01-28_11-22-36/QS/regtest-embed/H2O_H2_pbe_baerends_uks.inp.out MEMORY| system memory details [Kb] MEMORY| rank 0 min max average MEMORY| MemTotal 92675724 92675724 92675724 92675724 MEMORY| MemFree 48851312 48851312 48851312 48851312 MEMORY| Buffers 279040 279040 279040 279040 MEMORY| Cached 36031904 36031904 36031904 36031904 MEMORY| Slab 1943472 1943472 1943472 1943472 MEMORY| SReclaimable 1525512 1525512 1525512 1525512 MEMORY| MemLikelyFree 86687768 86687768 86687768 86687768 *** Fundamental physical constants (SI units) *** *** Literature: B. J. Mohr and B. N. Taylor, *** CODATA recommended values of the fundamental physical *** constants: 2006, Web Version 5.1 *** http://physics.nist.gov/constants Speed of light in vacuum [m/s] 2.99792458000000E+08 Magnetic constant or permeability of vacuum [N/A**2] 1.25663706143592E-06 Electric constant or permittivity of vacuum [F/m] 8.85418781762039E-12 Planck constant (h) [J*s] 6.62606896000000E-34 Planck constant (h-bar) [J*s] 1.05457162825177E-34 Elementary charge [C] 1.60217648700000E-19 Electron mass [kg] 9.10938215000000E-31 Electron g factor [ ] -2.00231930436220E+00 Proton mass [kg] 1.67262163700000E-27 Fine-structure constant 7.29735253760000E-03 Rydberg constant [1/m] 1.09737315685270E+07 Avogadro constant [1/mol] 6.02214179000000E+23 Boltzmann constant [J/K] 1.38065040000000E-23 Atomic mass unit [kg] 1.66053878200000E-27 Bohr radius [m] 5.29177208590000E-11 *** Conversion factors *** [u] -> [a.u.] 1.82288848426455E+03 [Angstrom] -> [Bohr] = [a.u.] 1.88972613288564E+00 [a.u.] = [Bohr] -> [Angstrom] 5.29177208590000E-01 [a.u.] -> [s] 2.41888432650478E-17 [a.u.] -> [fs] 2.41888432650478E-02 [a.u.] -> [J] 4.35974393937059E-18 [a.u.] -> [N] 8.23872205491840E-08 [a.u.] -> [K] 3.15774647902944E+05 [a.u.] -> [kJ/mol] 2.62549961709828E+03 [a.u.] -> [kcal/mol] 6.27509468713739E+02 [a.u.] -> [Pa] 2.94210107994716E+13 [a.u.] -> [bar] 2.94210107994716E+08 [a.u.] -> [atm] 2.90362800883016E+08 [a.u.] -> [eV] 2.72113838565563E+01 [a.u.] -> [Hz] 6.57968392072181E+15 [a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05 [a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03 EMBED_ENV| Number of created MPI groups: 1 EMBED_ENV| Task to group correspondence: ( 0 : 0) ( 1 : 0) CELL_TOP| Volume [angstrom^3]: 125.000000 CELL_TOP| Vector a [angstrom 5.000 0.000 0.000 |a| = 5.000000 CELL_TOP| Vector b [angstrom 0.000 5.000 0.000 |b| = 5.000000 CELL_TOP| Vector c [angstrom 0.000 0.000 5.000 |c| = 5.000000 CELL_TOP| Angle (b,c), alpha [degree]: 90.000000 CELL_TOP| Angle (a,c), beta [degree]: 90.000000 CELL_TOP| Angle (a,b), gamma [degree]: 90.000000 CELL_TOP| Numerically orthorhombic: YES CELL_TOP| Periodicity XYZ GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. CELL| Volume [angstrom^3]: 125.000000 CELL| Vector a [angstrom]: 5.000 0.000 0.000 |a| = 5.000000 CELL| Vector b [angstrom]: 0.000 5.000 0.000 |b| = 5.000000 CELL| Vector c [angstrom]: 0.000 0.000 5.000 |c| = 5.000000 CELL| Angle (b,c), alpha [degree]: 90.000000 CELL| Angle (a,c), beta [degree]: 90.000000 CELL| Angle (a,b), gamma [degree]: 90.000000 CELL| Numerically orthorhombic: YES CELL| Periodicity XYZ CELL_REF| Volume [angstrom^3]: 125.000000 CELL_REF| Vector a [angstrom 5.000 0.000 0.000 |a| = 5.000000 CELL_REF| Vector b [angstrom 0.000 5.000 0.000 |b| = 5.000000 CELL_REF| Vector c [angstrom 0.000 0.000 5.000 |c| = 5.000000 CELL_REF| Angle (b,c), alpha [degree]: 90.000000 CELL_REF| Angle (a,c), beta [degree]: 90.000000 CELL_REF| Angle (a,b), gamma [degree]: 90.000000 CELL_REF| Numerically orthorhombic: YES CELL_REF| Periodicity XYZ MOLECULE KIND INFORMATION All atoms are their own molecule, skipping detailed information 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_UNDERFLOW_FLAG IEEE_DENORMAL STOP 1 Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/TEST-2026-01-28_11-22-36/QS/regtest-embed/H2O_H2_pbe_FAB.inp.out MEMORY| system memory details [Kb] MEMORY| rank 0 min max average MEMORY| MemTotal 92675724 92675724 92675724 92675724 MEMORY| MemFree 48537752 48537752 48537752 48537752 MEMORY| Buffers 279040 279040 279040 279040 MEMORY| Cached 36047292 36047292 36047292 36047292 MEMORY| Slab 1951836 1951836 1951836 1951836 MEMORY| SReclaimable 1525968 1525968 1525968 1525968 MEMORY| MemLikelyFree 86390052 86390052 86390052 86390052 *** Fundamental physical constants (SI units) *** *** Literature: B. J. Mohr and B. N. Taylor, *** CODATA recommended values of the fundamental physical *** constants: 2006, Web Version 5.1 *** http://physics.nist.gov/constants Speed of light in vacuum [m/s] 2.99792458000000E+08 Magnetic constant or permeability of vacuum [N/A**2] 1.25663706143592E-06 Electric constant or permittivity of vacuum [F/m] 8.85418781762039E-12 Planck constant (h) [J*s] 6.62606896000000E-34 Planck constant (h-bar) [J*s] 1.05457162825177E-34 Elementary charge [C] 1.60217648700000E-19 Electron mass [kg] 9.10938215000000E-31 Electron g factor [ ] -2.00231930436220E+00 Proton mass [kg] 1.67262163700000E-27 Fine-structure constant 7.29735253760000E-03 Rydberg constant [1/m] 1.09737315685270E+07 Avogadro constant [1/mol] 6.02214179000000E+23 Boltzmann constant [J/K] 1.38065040000000E-23 Atomic mass unit [kg] 1.66053878200000E-27 Bohr radius [m] 5.29177208590000E-11 *** Conversion factors *** [u] -> [a.u.] 1.82288848426455E+03 [Angstrom] -> [Bohr] = [a.u.] 1.88972613288564E+00 [a.u.] = [Bohr] -> [Angstrom] 5.29177208590000E-01 [a.u.] -> [s] 2.41888432650478E-17 [a.u.] -> [fs] 2.41888432650478E-02 [a.u.] -> [J] 4.35974393937059E-18 [a.u.] -> [N] 8.23872205491840E-08 [a.u.] -> [K] 3.15774647902944E+05 [a.u.] -> [kJ/mol] 2.62549961709828E+03 [a.u.] -> [kcal/mol] 6.27509468713739E+02 [a.u.] -> [Pa] 2.94210107994716E+13 [a.u.] -> [bar] 2.94210107994716E+08 [a.u.] -> [atm] 2.90362800883016E+08 [a.u.] -> [eV] 2.72113838565563E+01 [a.u.] -> [Hz] 6.57968392072181E+15 [a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05 [a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03 EMBED_ENV| Number of created MPI groups: 1 EMBED_ENV| Task to group correspondence: ( 0 : 0) ( 1 : 0) CELL_TOP| Volume [angstrom^3]: 216.000000 CELL_TOP| Vector a [angstrom 6.000 0.000 0.000 |a| = 6.000000 CELL_TOP| Vector b [angstrom 0.000 6.000 0.000 |b| = 6.000000 CELL_TOP| Vector c [angstrom 0.000 0.000 6.000 |c| = 6.000000 CELL_TOP| Angle (b,c), alpha [degree]: 90.000000 CELL_TOP| Angle (a,c), beta [degree]: 90.000000 CELL_TOP| Angle (a,b), gamma [degree]: 90.000000 CELL_TOP| Numerically orthorhombic: YES CELL_TOP| Periodicity XYZ GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. CELL| Volume [angstrom^3]: 216.000000 CELL| Vector a [angstrom]: 6.000 0.000 0.000 |a| = 6.000000 CELL| Vector b [angstrom]: 0.000 6.000 0.000 |b| = 6.000000 CELL| Vector c [angstrom]: 0.000 0.000 6.000 |c| = 6.000000 CELL| Angle (b,c), alpha [degree]: 90.000000 CELL| Angle (a,c), beta [degree]: 90.000000 CELL| Angle (a,b), gamma [degree]: 90.000000 CELL| Numerically orthorhombic: YES CELL| Periodicity XYZ CELL_REF| Volume [angstrom^3]: 216.000000 CELL_REF| Vector a [angstrom 6.000 0.000 0.000 |a| = 6.000000 CELL_REF| Vector b [angstrom 0.000 6.000 0.000 |b| = 6.000000 CELL_REF| Vector c [angstrom 0.000 0.000 6.000 |c| = 6.000000 CELL_REF| Angle (b,c), alpha [degree]: 90.000000 CELL_REF| Angle (a,c), beta [degree]: 90.000000 CELL_REF| Angle (a,b), gamma [degree]: 90.000000 CELL_REF| Numerically orthorhombic: YES CELL_REF| Periodicity XYZ MOLECULE KIND INFORMATION All atoms are their own molecule, skipping detailed information 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_UNDERFLOW_FLAG IEEE_DENORMAL STOP 1 Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/TEST-2026-01-28_11-22-36/Fist/regtest-7-2/UO2-2x2x2-genpot_units.inp.out GLOBAL| CPUID 1003 MEMORY| system memory details [Kb] MEMORY| rank 0 min max average MEMORY| MemTotal 92675724 92675724 92675724 92675724 MEMORY| MemFree 48289252 48289252 48289252 48289252 MEMORY| Buffers 279056 279056 279056 279056 MEMORY| Cached 36069884 36069884 36069884 36069884 MEMORY| Slab 1952840 1952840 1952840 1952840 MEMORY| SReclaimable 1527096 1527096 1527096 1527096 MEMORY| MemLikelyFree 86165288 86165288 86165288 86165288 ************* ******** *********** ************* ********************** **** **** **** *********** ******** **** ******* **** ******* **** ******* **** **** **** **** **** **** **** ********** **** **** **** ******** **** FRONTIERS IN SIMULATION TECHNOLOGY C.J. Mundy, S. Balasubramanian, Ken Bagchi, J. Hutter, Ari Seitsonen IFW Kuo, T. Laino, J. VandeVondele Version 1.0 CELL| Volume [angstrom^3]: 1293.212057 CELL| Vector a [angstrom]: 10.895 0.000 0.000 |a| = 10.894900 CELL| Vector b [angstrom]: 0.000 10.895 0.000 |b| = 10.894900 CELL| Vector c [angstrom]: 0.000 0.000 10.895 |c| = 10.894900 CELL| Angle (b,c), alpha [degree]: 90.000000 CELL| Angle (a,c), beta [degree]: 90.000000 CELL| Angle (a,b), gamma [degree]: 90.000000 CELL| Numerically orthorhombic: YES CELL| Periodicity XYZ CELL_REF| Volume [angstrom^3]: 1293.212057 CELL_REF| Vector a [angstrom 10.895 0.000 0.000 |a| = 10.894900 CELL_REF| Vector b [angstrom 0.000 10.895 0.000 |b| = 10.894900 CELL_REF| Vector c [angstrom 0.000 0.000 10.895 |c| = 10.894900 CELL_REF| Angle (b,c), alpha [degree]: 90.000000 CELL_REF| Angle (a,c), beta [degree]: 90.000000 CELL_REF| Angle (a,b), gamma [degree]: 90.000000 CELL_REF| Numerically orthorhombic: YES CELL_REF| Periodicity XYZ EWALD| Summation is done by: SPME EWALD| Alpha parameter [ ANGSTROM^-1] 0.3500 EWALD| Real Space Cutoff [ ANGSTROM] 9.6398 EWALD| G-space max. Miller index 16 16 16 EWALD| Spline interpolation order 6 CELL_TOP| Volume [angstrom^3]: 1293.212057 CELL_TOP| Vector a [angstrom 10.895 0.000 0.000 |a| = 10.894900 CELL_TOP| Vector b [angstrom 0.000 10.895 0.000 |b| = 10.894900 CELL_TOP| Vector c [angstrom 0.000 0.000 10.895 |c| = 10.894900 CELL_TOP| Angle (b,c), alpha [degree]: 90.000000 CELL_TOP| Angle (a,c), beta [degree]: 90.000000 CELL_TOP| Angle (a,b), gamma [degree]: 90.000000 CELL_TOP| Numerically orthorhombic: YES CELL_TOP| Periodicity XYZ FORCEFIELD| Total charge of the classical system: 0.0000000000 FORCEFIELD| WARNING: A non Critical ForceField parameter is missing! CP2K GOES! FORCEFIELD| Non critical parameters are:Urey-Bradley,Torsions,Impropers, Opbends and 1-4 FORCEFIELD| All missing parameters will not contribute to the potential energy! FORCEFIELD| Activate the print key FF_INFO to have a list of missing parameters SPLINE_INFO| Generating 3 splines for NONBONDED14 interactions Due to 2 different atomic kinds ...1 ...2 ...3 SPLINE_INFO| Number of unique splines computed: 1 SPLINE_INFO| Generating 3 splines for NONBONDED interactions Due to 2 different atomic kinds ...1 ...2 ...3 SPLINE_INFO| Number of unique splines computed: 3 BFGS| Use rational function optimization for step estimation: NO BFGS| Use model Hessian for initial guess: YES BFGS| Restart Hessian: NO BFGS| Trust radius: 0.472 ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ CPASSERT failed * * | * * O/| * * /| | * * / \ fm/cp_fm_elpa.F:507 Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/TEST-2026-01-28_11-22-36/Fist/regtest-7-2/UO2-2x2x2-geo_opt-bfgs.inp.out ************* ******** *********** ************* ********************** **** **** **** *********** ******** **** ******* **** ******* **** ******* **** **** **** **** **** **** **** ********** **** **** **** ******** **** FRONTIERS IN SIMULATION TECHNOLOGY C.J. Mundy, S. Balasubramanian, Ken Bagchi, J. Hutter, Ari Seitsonen IFW Kuo, T. Laino, J. VandeVondele Version 1.0 CELL| Volume [angstrom^3]: 1309.334401 CELL| Vector a [angstrom]: 10.940 -0.164 0.000 |a| = 10.941219 CELL| Vector b [angstrom]: -0.164 10.940 0.000 |b| = 10.941219 CELL| Vector c [angstrom]: 0.000 0.000 10.942 |c| = 10.942450 CELL| Angle (b,c), alpha [degree]: 90.000000 CELL| Angle (a,c), beta [degree]: 90.000000 CELL| Angle (a,b), gamma [degree]: 91.718745 CELL| Numerically orthorhombic: NO CELL| Periodicity XYZ CELL_REF| Volume [angstrom^3]: 1309.334401 CELL_REF| Vector a [angstrom 10.940 -0.164 0.000 |a| = 10.941219 CELL_REF| Vector b [angstrom -0.164 10.940 0.000 |b| = 10.941219 CELL_REF| Vector c [angstrom 0.000 0.000 10.942 |c| = 10.942450 CELL_REF| Angle (b,c), alpha [degree]: 90.000000 CELL_REF| Angle (a,c), beta [degree]: 90.000000 CELL_REF| Angle (a,b), gamma [degree]: 91.718745 CELL_REF| Numerically orthorhombic: NO CELL_REF| Periodicity XYZ EWALD| Summation is done by: SPME EWALD| Alpha parameter [ ANGSTROM^-1] 0.3500 EWALD| Real Space Cutoff [ ANGSTROM] 9.6398 EWALD| G-space max. Miller index 32 32 32 EWALD| Spline interpolation order 6 CELL_TOP| Volume [angstrom^3]: 1309.334401 CELL_TOP| Vector a [angstrom 10.940 -0.164 0.000 |a| = 10.941219 CELL_TOP| Vector b [angstrom -0.164 10.940 0.000 |b| = 10.941219 CELL_TOP| Vector c [angstrom 0.000 0.000 10.942 |c| = 10.942450 CELL_TOP| Angle (b,c), alpha [degree]: 90.000000 CELL_TOP| Angle (a,c), beta [degree]: 90.000000 CELL_TOP| Angle (a,b), gamma [degree]: 91.718745 CELL_TOP| Numerically orthorhombic: NO CELL_TOP| Periodicity XYZ FORCEFIELD| Total charge of the classical system: 0.0000000000 FORCEFIELD| WARNING: A non Critical ForceField parameter is missing! CP2K GOES! FORCEFIELD| Non critical parameters are:Urey-Bradley,Torsions,Impropers, Opbends and 1-4 FORCEFIELD| All missing parameters will not contribute to the potential energy! FORCEFIELD| Activate the print key FF_INFO to have a list of missing parameters SPLINE_INFO| Generating 3 splines for NONBONDED14 interactions Due to 2 different atomic kinds ...1 ...2 ...3 SPLINE_INFO| Number of unique splines computed: 1 SPLINE_INFO| Generating 3 splines for NONBONDED interactions Due to 2 different atomic kinds ...1 ...2 ...3 SPLINE_INFO| Number of unique splines computed: 3 BFGS| Use rational function optimization for step estimation: NO BFGS| Use model Hessian for initial guess: YES BFGS| Restart Hessian: NO BFGS| Trust radius: 0.472 ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ CPASSERT failed * * | * * O/| * * /| | * * / \ fm/cp_fm_elpa.F:507 * ******************************************************************************* ===== Routine Calling Stack ===== 5 cp_fm_diag_elpa_base 4 cp_fm_diag_elpa 3 geoopt_bfgs 2 cp_geo_opt 1 CP2K Abort(1) on node 0 (rank 0 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0 STOP 1 Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/TEST-2026-01-28_11-22-36/Fist/regtest-7-2/UO2-2x2x2-cs-geo_opt-bfgs.inp.out FORCES| 51 7.032354E-16 -2.133631E-16 -2.912319E-16 7.904935E-16 FORCES| 52 -1.298168E-15 -1.742789E-15 4.910266E-16 2.227927E-15 FORCES| 53 7.868952E-17 -1.423466E-16 -1.395679E-02 1.395679E-02 FORCES| 54 2.409694E-16 -7.257815E-17 1.395679E-02 1.395679E-02 FORCES| 55 5.804638E-16 7.201231E-17 1.395679E-02 1.395679E-02 FORCES| 56 7.098444E-16 7.799300E-16 1.395679E-02 1.395679E-02 FORCES| 57 8.482281E-16 3.305971E-16 -1.395679E-02 1.395679E-02 FORCES| 58 3.961544E-16 1.017412E-15 -1.395679E-02 1.395679E-02 FORCES| 59 -6.442023E-16 -3.501527E-16 -1.395679E-02 1.395679E-02 FORCES| 60 -7.285105E-16 -7.148491E-17 1.395679E-02 1.395679E-02 FORCES| 61 3.704023E-16 7.151629E-16 8.252052E-16 1.153091E-15 FORCES| 62 7.119353E-16 -6.231962E-16 -7.197120E-16 1.188785E-15 FORCES| 63 3.302936E-16 7.138560E-18 -1.332348E-15 1.372697E-15 FORCES| 64 -1.115682E-15 -1.848674E-15 1.036150E-15 2.394984E-15 FORCES| 65 8.238409E-17 -2.096534E-16 -1.395679E-02 1.395679E-02 FORCES| 66 2.600540E-16 6.763678E-17 1.395679E-02 1.395679E-02 FORCES| 67 6.290420E-16 1.963927E-16 1.395679E-02 1.395679E-02 FORCES| 68 4.223336E-16 8.927217E-16 1.395679E-02 1.395679E-02 FORCES| 69 7.737268E-16 2.046777E-16 -1.395679E-02 1.395679E-02 FORCES| 70 4.688524E-16 1.071948E-15 -1.395679E-02 1.395679E-02 FORCES| 71 -4.449506E-16 -1.658893E-16 -1.395679E-02 1.395679E-02 FORCES| 72 -5.879465E-16 -2.417621E-16 1.395679E-02 1.395679E-02 FORCES| 73 1.039670E-18 1.988762E-16 4.195738E-17 2.032566E-16 FORCES| 74 1.004728E-15 -6.303596E-16 -2.640490E-16 1.215135E-15 FORCES| 75 -5.174547E-16 1.430463E-15 -2.786418E-16 1.546488E-15 FORCES| 76 2.690446E-16 3.567113E-16 5.998667E-16 7.479760E-16 FORCES| 77 -2.040268E-16 -4.037122E-16 -1.395679E-02 1.395679E-02 FORCES| 78 -2.884030E-17 -8.489030E-17 1.395679E-02 1.395679E-02 FORCES| 79 -3.817566E-16 -3.705252E-17 1.395679E-02 1.395679E-02 FORCES| 80 2.096176E-17 -4.083028E-16 1.395679E-02 1.395679E-02 FORCES| 81 -3.827604E-16 1.544912E-16 -1.395679E-02 1.395679E-02 FORCES| 82 4.530287E-17 -4.793563E-16 -1.395679E-02 1.395679E-02 FORCES| 83 -6.361537E-17 -1.458710E-16 -1.395679E-02 1.395679E-02 FORCES| 84 2.719799E-18 3.781574E-17 1.395679E-02 1.395679E-02 FORCES| 85 -9.267408E-17 -7.759738E-17 8.453268E-16 8.539246E-16 FORCES| 86 1.281312E-15 -6.233371E-16 -1.219601E-15 1.875563E-15 FORCES| 87 -4.227744E-16 1.543078E-15 -1.150582E-15 1.970702E-15 FORCES| 88 1.450007E-16 1.911266E-16 1.703211E-15 1.720024E-15 FORCES| 89 1.744878E-16 -1.420072E-16 -1.395679E-02 1.395679E-02 FORCES| 90 1.487654E-17 -1.972605E-16 1.395679E-02 1.395679E-02 FORCES| 91 -1.036963E-16 -1.665768E-16 1.395679E-02 1.395679E-02 FORCES| 92 -1.985161E-16 -3.410457E-16 1.395679E-02 1.395679E-02 FORCES| 93 -4.460534E-16 1.816646E-16 -1.395679E-02 1.395679E-02 FORCES| 94 4.232772E-17 -4.507860E-16 -1.395679E-02 1.395679E-02 FORCES| 95 1.318481E-16 1.107137E-16 -1.395679E-02 1.395679E-02 FORCES| 96 1.904300E-16 -1.083765E-16 1.395679E-02 1.395679E-02 FORCES| Sum -5.261530E-16 6.357910E-17 -4.883247E-15 FORCES| Total shell particle force 4.911922E-15 FORCES| Grand total force [hartree/bohr] 3.496837E-15 STRESS| Analytical stress tensor [bar] STRESS| x y z STRESS| x 2.72516305723E+02 3.55950063851E+04 8.50909042420E-11 STRESS| y 3.55950063851E+04 2.72516305724E+02 9.48737437192E-12 STRESS| z 8.50909042420E-11 9.48737437192E-12 -1.73997104748E+03 STRESS| 1/3 Trace -3.98312812010E+02 STRESS| Determinant 2.20442189227E+12 STRESS| Eigenvectors and eigenvalues of the analytical stress tensor [bar] STRESS| 1 2 3 STRESS| Eigenvalues -3.53224900794E+04 -1.73997104748E+03 3.58675226909E+04 STRESS| x 0.707106781187 -0.000000000000 0.707106781187 STRESS| y -0.707106781187 -0.000000000000 0.707106781187 STRESS| z -0.000000000000 1.000000000000 0.000000000000 OPT| ************************************************************************** OPT| Step number 0 OPT| Optimization method BFGS OPT| Total energy [hartree] -118.5221931467 OPT| Used time [s] 0.023 OPT| ************************************************************************** OPT| Estimated peak process memory [MiB] 524 -------------------------- OPTIMIZATION STEP: 1 -------------------------- ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ CPASSERT failed * * | * * O/| * * /| | * * / \ fm/cp_fm_elpa.F:507 * ******************************************************************************* ===== Routine Calling Stack ===== 5 cp_fm_diag_elpa_base 4 cp_fm_diag_elpa 3 geoopt_bfgs 2 cp_geo_opt 1 CP2K Abort(1) on node 0 (rank 0 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0 STOP 1 Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/TEST-2026-01-28_11-22-36/QS/regtest-xastdp/H2O-32-ot_solver.inp.out GLOBAL| Minimum number of eigenvectors for ELPA usage 64 GLOBAL| Orthonormality check for eigenvectors DISABLED GLOBAL| Matrix multiplication library COSMA GLOBAL| All-to-all communication in single precision F GLOBAL| FFTs using library dependent lengths F GLOBAL| Grid backend AUTO GLOBAL| Global print level LOW GLOBAL| MPI I/O enabled T GLOBAL| Total number of message passing processes 2 GLOBAL| Number of distributed systems (nodes) 1 GLOBAL| Number of threads for this process 2 GLOBAL| This output is from process 0 GLOBAL| OpenMP stack size per thread (OMP_STACKSIZE) default GLOBAL| CPU model name Intel(R) Xeon(R) CPU @ 2.00GHz GLOBAL| CPUID 1003 MEMORY| system memory details [Kb] MEMORY| rank 0 min max average MEMORY| MemTotal 92675724 92675724 92675724 92675724 MEMORY| MemFree 47403508 47403508 47403508 47403508 MEMORY| Buffers 279084 279084 279084 279084 MEMORY| Cached 36124220 36124220 36124220 36124220 MEMORY| Slab 1958140 1958140 1958140 1958140 MEMORY| SReclaimable 1529540 1529540 1529540 1529540 MEMORY| MemLikelyFree 85336352 85336352 85336352 85336352 GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. ******************************************************************************* ******************************************************************************* ** ** ** ##### ## ## ** ** ## ## ## ## ## ** ** ## ## ## ###### ** ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** ** ## ### ## ## ## ## ## ## ## ## ## ## ** ** ####### ##### ## ##### ## ## #### ## ##### ## ** ** ## ## ** ** ** ** ... make the atoms dance ** ** ** ** Copyright (C) by CP2K developers group (2000-2026) ** ** J. Chem. Phys. 152, 194103 (2020) ** ** ** ******************************************************************************* TOTAL NUMBERS AND MAXIMUM NUMBERS Total number of - Atomic kinds: 2 - Atoms: 96 - Shell sets: 224 - Shells: 288 - Primitive Cartesian functions: 384 - Cartesian basis functions: 416 - Spherical basis functions: 416 Maximum angular momentum of the orbital basis functions: 1 SCF PARAMETERS Density guess: ATOMIC -------------------------------------------------------- max_scf: 50 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-05 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.000000 -------------------------------------------------------- Mixing method: DIRECT_P_MIXING -------------------------------------------------------- No outer SCF Extrapolation method: initial_guess Number of electrons: 320 Number of occupied orbitals: 160 Number of molecular orbitals: 160 Number of orbital functions: 416 Number of independent orbital functions: 416 SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ ******************************************************************************* * ___ * * / \ * * [ABORT] Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/TEST-2026-01-28_11-22-36/QS/regtest-xastdp/Ne-pbc-truncated.inp.out ** ## ## ** ** ** ** ... make the atoms dance ** ** ** ** Copyright (C) by CP2K developers group (2000-2026) ** ** J. Chem. Phys. 152, 194103 (2020) ** ** ** ******************************************************************************* TOTAL NUMBERS AND MAXIMUM NUMBERS Total number of - Atomic kinds: 1 - Atoms: 8 - Shell sets: 24 - Shells: 40 - Primitive Cartesian functions: 48 - Cartesian basis functions: 72 - Spherical basis functions: 72 Maximum angular momentum of the orbital basis functions: 1 SCF PARAMETERS Density guess: ATOMIC -------------------------------------------------------- max_scf: 50 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-05 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.000000 -------------------------------------------------------- Mixing method: DIRECT_P_MIXING -------------------------------------------------------- No outer SCF *** WARNING in hfx_types.F:2096 :: Periodic Hartree Fock calculation *** *** requested with the use of a truncated or shortrange potential. The *** *** cutoff radius is larger than half the minimal cell dimension. This *** *** may lead to unphysical total energies. Reduce the cutoff radius in *** *** order to avoid possible problems. *** Extrapolation method: initial_guess Number of electrons: 80 Number of occupied orbitals: 40 Number of molecular orbitals: 40 Number of orbital functions: 72 Number of independent orbital functions: 72 SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ *** WARNING in hfx_types.F:2096 :: Periodic Hartree Fock calculation *** *** requested with the use of a truncated or shortrange potential. The *** *** cutoff radius is larger than half the minimal cell dimension. This *** *** may lead to unphysical total energies. Reduce the cutoff radius in *** *** order to avoid possible problems. *** *** WARNING in hfx_energy_potential.F:593 :: The Kohn Sham matrix is not *** *** 100% occupied. This may result in incorrect Hartree-Fock results. *** *** Setting MIN_PAIR_LIST_RADIUS to -1 in the QS section ensures a fully *** *** occupied KS matrix. For more information see FAQ: *** *** https://www.cp2k.org/faq:hfx_eps_warning *** ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ CPASSERT failed * * | * * O/| * * /| | * * / \ fm/cp_fm_elpa.F:507 * ******************************************************************************* ===== Routine Calling Stack ===== 8 cp_fm_diag_elpa_base 7 cp_fm_diag_elpa 6 eigensolver 5 qs_scf_new_mos 4 scf_env_do_scf_inner_loop 3 scf_env_do_scf 2 qs_energies 1 CP2K Abort(1) on node 0 (rank 0 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0 Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/TEST-2026-01-28_11-22-36/QS/regtest-xastdp/Ne-pbc-truncated-tc_metric.inp.out ** ** ** ... make the atoms dance ** ** ** ** Copyright (C) by CP2K developers group (2000-2026) ** ** J. Chem. Phys. 152, 194103 (2020) ** ** ** ******************************************************************************* TOTAL NUMBERS AND MAXIMUM NUMBERS Total number of - Atomic kinds: 1 - Atoms: 8 - Shell sets: 24 - Shells: 40 - Primitive Cartesian functions: 48 - Cartesian basis functions: 72 - Spherical basis functions: 72 Maximum angular momentum of the orbital basis functions: 1 SCF PARAMETERS Density guess: ATOMIC -------------------------------------------------------- max_scf: 50 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-05 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.000000 -------------------------------------------------------- Mixing method: DIRECT_P_MIXING -------------------------------------------------------- No outer SCF *** WARNING in hfx_types.F:2096 :: Periodic Hartree Fock calculation *** *** requested with the use of a truncated or shortrange potential. The *** *** cutoff radius is larger than half the minimal cell dimension. This *** *** may lead to unphysical total energies. Reduce the cutoff radius in *** *** order to avoid possible problems. *** Extrapolation method: initial_guess Number of electrons: 80 Number of occupied orbitals: 40 Number of molecular orbitals: 40 Number of orbital functions: 72 Number of independent orbital functions: 72 SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ *** WARNING in hfx_types.F:2096 :: Periodic Hartree Fock calculation *** *** requested with the use of a truncated or shortrange potential. The *** *** cutoff radius is larger than half the minimal cell dimension. This *** *** may lead to unphysical total energies. Reduce the cutoff radius in *** *** order to avoid possible problems. *** *** WARNING in hfx_energy_potential.F:593 :: The Kohn Sham matrix is not *** *** 100% occupied. This may result in incorrect Hartree-Fock results. *** *** Setting MIN_PAIR_LIST_RADIUS to -1 in the QS section ensures a fully *** *** occupied KS matrix. For more information see FAQ: *** *** https://www.cp2k.org/faq:hfx_eps_warning *** ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ CPASSERT failed * * | * * O/| * * /| | * * / \ fm/cp_fm_elpa.F:507 * ******************************************************************************* ===== Routine Calling Stack ===== 9 cp_fm_diag_elpa_base 8 cp_fm_diag_elpa 7 eigensolver 6 qs_scf_new_mos 5 scf_env_do_scf_inner_loop 4 scf_env_do_scf 3 qs_energies 2 qs_forces 1 CP2K Abort(1) on node 0 (rank 0 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0 Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/TEST-2026-01-28_11-22-36/QS/regtest-xastdp/Ne-pbc-shortrange.inp.out MEMORY| Slab 1957932 1957932 1957932 1957932 MEMORY| SReclaimable 1529652 1529652 1529652 1529652 MEMORY| MemLikelyFree 86070432 86070432 86070432 86070432 GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. ******************************************************************************* ******************************************************************************* ** ** ** ##### ## ## ** ** ## ## ## ## ## ** ** ## ## ## ###### ** ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** ** ## ### ## ## ## ## ## ## ## ## ## ## ** ** ####### ##### ## ##### ## ## #### ## ##### ## ** ** ## ## ** ** ** ** ... make the atoms dance ** ** ** ** Copyright (C) by CP2K developers group (2000-2026) ** ** J. Chem. Phys. 152, 194103 (2020) ** ** ** ******************************************************************************* TOTAL NUMBERS AND MAXIMUM NUMBERS Total number of - Atomic kinds: 1 - Atoms: 8 - Shell sets: 24 - Shells: 40 - Primitive Cartesian functions: 48 - Cartesian basis functions: 72 - Spherical basis functions: 72 Maximum angular momentum of the orbital basis functions: 1 SCF PARAMETERS Density guess: ATOMIC -------------------------------------------------------- max_scf: 50 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-05 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.000000 -------------------------------------------------------- Mixing method: DIRECT_P_MIXING -------------------------------------------------------- No outer SCF *** WARNING in hfx_types.F:2096 :: Periodic Hartree Fock calculation *** *** requested with the use of a truncated or shortrange potential. The *** *** cutoff radius is larger than half the minimal cell dimension. This *** *** may lead to unphysical total energies. Reduce the cutoff radius in *** *** order to avoid possible problems. *** Extrapolation method: initial_guess Number of electrons: 80 Number of occupied orbitals: 40 Number of molecular orbitals: 40 Number of orbital functions: 72 Number of independent orbital functions: 72 SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ *** WARNING in hfx_types.F:2096 :: Periodic Hartree Fock calculation *** *** requested with the use of a truncated or shortrange potential. The *** *** cutoff radius is larger than half the minimal cell dimension. This *** *** may lead to unphysical total energies. Reduce the cutoff radius in *** *** order to avoid possible problems. *** *** WARNING in hfx_energy_potential.F:593 :: The Kohn Sham matrix is not *** *** 100% occupied. This may result in incorrect Hartree-Fock results. *** *** Setting MIN_PAIR_LIST_RADIUS to -1 in the QS section ensures a fully *** *** occupied KS matrix. For more information see FAQ: *** *** https://www.cp2k.org/faq:hfx_eps_warning *** ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ CPASSERT failed Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/TEST-2026-01-28_11-22-36/QS/regtest-xastdp/Ne-pbc-shortrange-sr_metric.inp.out ** ** ** Copyright (C) by CP2K developers group (2000-2026) ** ** J. Chem. Phys. 152, 194103 (2020) ** ** ** ******************************************************************************* TOTAL NUMBERS AND MAXIMUM NUMBERS Total number of - Atomic kinds: 1 - Atoms: 8 - Shell sets: 24 - Shells: 40 - Primitive Cartesian functions: 48 - Cartesian basis functions: 72 - Spherical basis functions: 72 Maximum angular momentum of the orbital basis functions: 1 SCF PARAMETERS Density guess: ATOMIC -------------------------------------------------------- max_scf: 50 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-05 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.000000 -------------------------------------------------------- Mixing method: DIRECT_P_MIXING -------------------------------------------------------- No outer SCF *** WARNING in hfx_types.F:2096 :: Periodic Hartree Fock calculation *** *** requested with the use of a truncated or shortrange potential. The *** *** cutoff radius is larger than half the minimal cell dimension. This *** *** may lead to unphysical total energies. Reduce the cutoff radius in *** *** order to avoid possible problems. *** Extrapolation method: initial_guess Number of electrons: 80 Number of occupied orbitals: 40 Number of molecular orbitals: 40 Number of orbital functions: 72 Number of independent orbital functions: 72 SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ *** WARNING in hfx_types.F:2096 :: Periodic Hartree Fock calculation *** *** requested with the use of a truncated or shortrange potential. The *** *** cutoff radius is larger than half the minimal cell dimension. This *** *** may lead to unphysical total energies. Reduce the cutoff radius in *** *** order to avoid possible problems. *** *** WARNING in hfx_energy_potential.F:593 :: The Kohn Sham matrix is not *** *** 100% occupied. This may result in incorrect Hartree-Fock results. *** *** Setting MIN_PAIR_LIST_RADIUS to -1 in the QS section ensures a fully *** *** occupied KS matrix. For more information see FAQ: *** *** https://www.cp2k.org/faq:hfx_eps_warning *** ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ CPASSERT failed * * | * * O/| * * /| | * * / \ fm/cp_fm_elpa.F:507 * ******************************************************************************* ===== Routine Calling Stack ===== 9 cp_fm_diag_elpa_base 8 cp_fm_diag_elpa 7 eigensolver 6 qs_scf_new_mos 5 scf_env_do_scf_inner_loop 4 scf_env_do_scf 3 qs_energies 2 qs_forces 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_UNDERFLOW_FLAG IEEE_DENORMAL STOP 1 Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/TEST-2026-01-28_11-22-36/QS/regtest-xastdp/Ne-pbc-shortrange-ovlp_metric.inp.out ** ** ** Copyright (C) by CP2K developers group (2000-2026) ** ** J. Chem. Phys. 152, 194103 (2020) ** ** ** ******************************************************************************* TOTAL NUMBERS AND MAXIMUM NUMBERS Total number of - Atomic kinds: 1 - Atoms: 8 - Shell sets: 24 - Shells: 40 - Primitive Cartesian functions: 48 - Cartesian basis functions: 72 - Spherical basis functions: 72 Maximum angular momentum of the orbital basis functions: 1 SCF PARAMETERS Density guess: ATOMIC -------------------------------------------------------- max_scf: 50 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-05 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.000000 -------------------------------------------------------- Mixing method: DIRECT_P_MIXING -------------------------------------------------------- No outer SCF *** WARNING in hfx_types.F:2096 :: Periodic Hartree Fock calculation *** *** requested with the use of a truncated or shortrange potential. The *** *** cutoff radius is larger than half the minimal cell dimension. This *** *** may lead to unphysical total energies. Reduce the cutoff radius in *** *** order to avoid possible problems. *** Extrapolation method: initial_guess Number of electrons: 80 Number of occupied orbitals: 40 Number of molecular orbitals: 40 Number of orbital functions: 72 Number of independent orbital functions: 72 SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ *** WARNING in hfx_types.F:2096 :: Periodic Hartree Fock calculation *** *** requested with the use of a truncated or shortrange potential. The *** *** cutoff radius is larger than half the minimal cell dimension. This *** *** may lead to unphysical total energies. Reduce the cutoff radius in *** *** order to avoid possible problems. *** *** WARNING in hfx_energy_potential.F:593 :: The Kohn Sham matrix is not *** *** 100% occupied. This may result in incorrect Hartree-Fock results. *** *** Setting MIN_PAIR_LIST_RADIUS to -1 in the QS section ensures a fully *** *** occupied KS matrix. For more information see FAQ: *** *** https://www.cp2k.org/faq:hfx_eps_warning *** ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ CPASSERT failed * * | * * O/| * * /| | * * / \ fm/cp_fm_elpa.F:507 * ******************************************************************************* ===== Routine Calling Stack ===== 9 cp_fm_diag_elpa_base 8 cp_fm_diag_elpa 7 eigensolver 6 qs_scf_new_mos 5 scf_env_do_scf_inner_loop 4 scf_env_do_scf 3 qs_energies 2 qs_forces 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_UNDERFLOW_FLAG IEEE_DENORMAL STOP 1 Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/TEST-2026-01-28_11-22-36/QS/regtest-xastdp/Ar-HF-2p-SOC-os.inp.out Integrated spin density: 0.0000000000 Integrated absolute spin density: 0.0000000000 Ideal and single determinant S**2 : 0.000000 -0.000000 !===========================================================================! ! XAS TDP ! ! Starting TDDFPT driven X-rays absorption spectroscopy calculations ! !===========================================================================! # Create and initialize the XAS_TDP environment XAS_TDP| Reference calculation: Unrestricted Kohn-Sham XAS_TDP| Tamm-Dancoff Approximation (TDA): On XAS_TDP| Transition Dipole Representation: VELOCITY XAS_TDP| EPS_PGF_XAS: 1.0E-05 (= EPS_PGF_ORB) XAS_TDP| EPS_FILTER: 1.0E-10 XAS_TDP| Exact Exchange Kernel: Yes EXACT_EXCHANGE| Scale: 1.000 EXACT_EXCHANGE| Potential : Coulomb EXACT_EXCHANGE| EPS_SCREENING: 1.0E-08 XAS_TDP| Overlap matrix occupation: 1.00 # Assign the relevant subset of the 5 lowest energy MOs to excited atoms Associated Associated Distance to MO spread (Ang^2) Spin MO index atom index atom kind MO center (Ang) -w_i ln(|z_ij|^2) --------------------------------------------------------------------------------- 1 1 1 Ar 1.628E-15 2.789E-03 2 1 1 Ar 1.628E-15 2.789E-03 1 2 1 Ar 1.628E-15 5.630E-02 2 2 1 Ar 1.628E-15 5.630E-02 1 3 1 Ar 2.442E-15 4.873E-02 2 3 1 Ar 2.442E-15 4.873E-02 1 4 1 Ar 2.303E-15 4.872E-02 2 4 1 Ar 2.303E-15 4.872E-02 1 5 1 Ar 2.205E-15 4.878E-02 2 5 1 Ar 2.205E-15 4.878E-02 --------------------------------------------------------------------------------- # Computing the RI 3-center Coulomb integrals ... # Computing the RI 3-center Exchange integrals for batch 1(/ 1) of 1 atoms of kind: Ar # Start of calculations for donor state of type 2p for atom 1 of kind Ar The following canonical MO(s) have been associated with the donor state(s) based on the overlap with the components of a minimal STO basis: Spin MO index overlap(sum) 1 3 1.63659 1 4 1.41278 1 5 1.35878 2 3 1.63282 2 4 1.41198 2 5 1.35143 The next best overlap for spin 1 is 0.00000 for MO with index 1 The next best overlap for spin 2 is 0.00000 for MO with index 1 Mulliken population analysis retricted to the associated MO(s) yields: Spin MO index charge 1 3 1.000 1 4 1.000 1 5 1.000 2 3 1.000 2 4 1.000 2 5 1.000 ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ CPASSERT failed * * | * * O/| * * /| | * * / \ fm/cp_fm_elpa.F:507 * ******************************************************************************* ===== Routine Calling Stack ===== 8 cp_fm_diag_elpa_base 7 cp_fm_diag_elpa 6 cp_fm_geeig 5 solve_xas_tdp_prob 4 xas_tdp 3 qs_energies_properties 2 qs_energies 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_UNDERFLOW_FLAG IEEE_DENORMAL STOP 1 Runtime failure with code 1. ------------------------------- Timings -------------------------------- Plot: name="timings", title="Timing Distribution", ylabel="time [s]" PlotPoint: name="100th_percentile", plot="timings", label="100th %ile", y=199.18, yerr=0.0 PlotPoint: name="99th_percentile", plot="timings", label="99th %ile", y=46.62, yerr=0.0 PlotPoint: name="98th_percentile", plot="timings", label="98th %ile", y=35.62, yerr=0.0 PlotPoint: name="95th_percentile", plot="timings", label="95th %ile", y=23.43, yerr=0.0 PlotPoint: name="90th_percentile", plot="timings", label="90th %ile", y=16.45, yerr=0.0 PlotPoint: name="80th_percentile", plot="timings", label="80th %ile", y=10.83, yerr=0.0 ------------------------------- Summary -------------------------------- Number of FAILED tests 55 Number of WRONG tests 0 Number of CORRECT tests 755 Total number of tests 810 Summary: correct: 755 / 810; failed: 55; 17min Status: FAILED *************************** Testing ended ****************************** + exit 0 ---> Removed intermediate container ba792f08fd65 ---> bbcf62fd34ce Step 45/46 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Running in 912da6991b61 ---> Removed intermediate container 912da6991b61 ---> 65099d019a97 Step 46/46 : ENTRYPOINT [] ---> Running in d2ce995bb867 ---> Removed intermediate container d2ce995bb867 ---> 55f2cc319c8c [Warning] One or more build-args [GIT_COMMIT_SHA SPACK_CACHE] were not consumed Successfully built 55f2cc319c8c Successfully tagged us-central1-docker.pkg.dev/cp2k-org-project/cp2kci/img_cp2k-cuda-pascal:master Pushing new image... done. #################### Running Image cp2k-cuda-pascal #################### EndDate: 2026-01-28 11:42:04+00:00