StartDate: 2026-07-08 10:06:45+00:00 CpuId: 24x Intel Xeon W 2000 / D-2100 (Skylake / Cascade Lake) {Skylake}, 14nm GpuId: 1x Tesla P4 CommitSHA: 6d68f17818bff8a2cd0661124af3d83ba324b834 CommitTime: 2026-07-08 11:06:37 +0200 CommitAuthor: Matthias Krack CommitSubject: Update usage doc and version for make_cp2k.sh (#5543) #################### Building Image cp2k-cuda-pascal #################### Dockerfile: /tools/docker/Dockerfile.test_cuda_P100 Build-Path: / Build-Args: GIT_COMMIT_SHA=6d68f17818bff8a2cd0661124af3d83ba324b834 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 423.1MB Step 1/46 : FROM nvidia/cuda:12.9.1-devel-ubuntu24.04 12.9.1-devel-ubuntu24.04: Pulling from nvidia/cuda 32f112e3802c: Pulling fs layer 644e9b203583: Pulling fs layer 02559cd4bc8d: Pulling fs layer 2cd52cbb1ebe: Pulling fs layer 6e8af4fd0a07: Pulling fs layer 15a17189b2df: Pulling fs layer 02cb0e091e33: Pulling fs layer 9c3d619183d2: Pulling fs layer 7f7602a82106: Pulling fs layer 5a2aba542b08: Pulling fs layer 6cb9b761b877: Pulling fs layer 02cb0e091e33: Waiting 9c3d619183d2: Waiting 7f7602a82106: Waiting 5a2aba542b08: Waiting 6cb9b761b877: Waiting 2cd52cbb1ebe: Waiting 15a17189b2df: Waiting 6e8af4fd0a07: Waiting 32f112e3802c: Verifying Checksum 32f112e3802c: Download complete 2cd52cbb1ebe: Verifying Checksum 2cd52cbb1ebe: Download complete 644e9b203583: Verifying Checksum 644e9b203583: Download complete 6e8af4fd0a07: Verifying Checksum 6e8af4fd0a07: Download complete 02cb0e091e33: Verifying Checksum 02cb0e091e33: Download complete 9c3d619183d2: Verifying Checksum 9c3d619183d2: Download complete 7f7602a82106: Download complete 02559cd4bc8d: Verifying Checksum 02559cd4bc8d: Download complete 6cb9b761b877: Verifying Checksum 6cb9b761b877: Download complete 32f112e3802c: Pull complete 644e9b203583: Pull complete 02559cd4bc8d: Pull complete 2cd52cbb1ebe: Pull complete 6e8af4fd0a07: Pull complete 15a17189b2df: Verifying Checksum 15a17189b2df: Download complete 5a2aba542b08: Verifying Checksum 5a2aba542b08: Download complete 15a17189b2df: Pull complete 02cb0e091e33: Pull complete 9c3d619183d2: Pull complete 7f7602a82106: Pull complete 5a2aba542b08: Pull complete 6cb9b761b877: Pull complete Digest: sha256:020bc241a628776338f4d4053fed4c38f6f7f3d7eb5919fecb8de313bb8ba47c Status: Downloaded newer image for nvidia/cuda:12.9.1-devel-ubuntu24.04 ---> eecafe98c3e1 Step 2/46 : ENV CUDA_PATH /usr/local/cuda ---> Using cache ---> dd198ffaee8d Step 3/46 : ENV LD_LIBRARY_PATH /usr/local/cuda/lib64 ---> Using cache ---> 73ef028ad9fa Step 4/46 : ENV CUDA_CACHE_DISABLE 1 ---> Using cache ---> b2ee83e57131 Step 5/46 : RUN apt-get update -qq && apt-get install -qq --no-install-recommends gfortran && rm -rf /var/lib/apt/lists/* ---> Using cache ---> b474d38d2b9a Step 6/46 : WORKDIR /opt/cp2k-toolchain ---> Using cache ---> 25b5402f6955 Step 7/46 : COPY ./tools/toolchain/install_requirements*.sh ./ ---> Using cache ---> 243071d28c7d Step 8/46 : RUN ./install_requirements.sh ubuntu ---> Using cache ---> 4eb399854895 Step 9/46 : RUN mkdir scripts ---> Using cache ---> 9e32f3fea9a0 Step 10/46 : COPY ./tools/toolchain/scripts/VERSION ./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/ ---> 478ab2026c1c Step 11/46 : COPY ./tools/toolchain/install_cp2k_toolchain.sh . ---> 783ab89b74e5 Step 12/46 : RUN ./install_cp2k_toolchain.sh --with-mpich=install --mpi-mode=mpich --enable-cuda=yes --with-libgint=install --with-sirius=install --gpu-ver=P100 --dry-run ---> Running in 1a28cf220281 No MPI installation detected. (Ignore this message if a fresh MPI installation is requested.) Toolchain script received the following options: --with-mpich=install --mpi-mode=mpich --enable-cuda=yes --with-libgint=install --with-sirius=install --gpu-ver=P100 --dry-run Parsing options and resolving conflicts... WARNING: (./install_cp2k_toolchain.sh, line 1168) Installing dependencies and CP2K requires CMake but CMake is not enabled, so a new copy of CMake will be installed first.  Toolchain configuration summary ------------------------------- System specifications: -j = 24 --target-cpu = native --gpu-ver = P100 --mpi-mode = mpich --math-mode = openblas Enabled features: --enable-tsan = no --enable-cuda = yes --enable-gauxc-cutlass = no --enable-hip = no --enable-opencl = no --enable-cray = no Packages to be installed: - cmake - mpich - openblas - fftw - eigen - libint - libxc - libxsmm - libxs - cosma - scalapack - elpa - dbcsr - spfft - spla - gsl - spglib - hdf5 - libvdwxc - sirius - libvori - tblite - pugixml - fmt - libgint Packages to be detected from system: - gcc Packages not used: - intel - amd - ninja - openmpi - intelmpi - mkl - acml - gauxc - libxstream - cusolvermp - plumed - libtorch - deepmd - ace - dftd4 - libsmeagol - trexio - libfci - greenx - gmp - mcl With --dry-run option, this script concludes with above report. The setup, toolchain env and conf files are written to /opt/cp2k-toolchain/install. ---> Removed intermediate container 1a28cf220281 ---> 1d3c50479155 Step 13/46 : COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/ ---> 648e7e61d03e Step 14/46 : RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build ---> Running in 107b72097f28 ==================== 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 Step gcc took 0.00 seconds. Step intel took 0.00 seconds. Step amd took 0.00 seconds. ==================== Getting proc arch info using OpenBLAS tools ==================== wget --quiet https://www.cp2k.org/static/downloads/OpenBLAS-0.3.33.tar.gz -O OpenBLAS-0.3.33.tar.gz OpenBLAS-0.3.33.tar.gz: OK Checksum of OpenBLAS-0.3.33.tar.gz Ok OpenBLAS detected LIBCORE = skylakex OpenBLAS detected ARCH = x86_64 ==================== Installing CMake ==================== wget --quiet https://www.cp2k.org/static/downloads/cmake-4.3.0-linux-x86_64.tar.gz -O cmake-4.3.0-linux-x86_64.tar.gz cmake-4.3.0-linux-x86_64.tar.gz: OK Checksum of cmake-4.3.0-linux-x86_64.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/cmake-4.3.0 Step cmake took 5.00 seconds. Step ninja took 0.00 seconds. ---> Removed intermediate container 107b72097f28 ---> d1b0233901a6 Step 15/46 : COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/ ---> 9e91883fbade Step 16/46 : RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build ---> Running in 37f409e11480 ==================== Installing MPICH ==================== wget --quiet https://www.cp2k.org/static/downloads/mpich-5.0.1.tar.gz -O mpich-5.0.1.tar.gz mpich-5.0.1.tar.gz: OK Checksum of mpich-5.0.1.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/mpich-5.0.1 for MPICH device ch4 Found directory /opt/cp2k-toolchain/install/mpich-5.0.1/bin Found directory /opt/cp2k-toolchain/install/mpich-5.0.1/lib Found directory /opt/cp2k-toolchain/install/mpich-5.0.1/include mpiexec is installed as /opt/cp2k-toolchain/install/mpich-5.0.1/bin/mpiexec mpicc is installed as /opt/cp2k-toolchain/install/mpich-5.0.1/bin/mpicc mpicxx is installed as /opt/cp2k-toolchain/install/mpich-5.0.1/bin/mpicxx mpifort is installed as /opt/cp2k-toolchain/install/mpich-5.0.1/bin/mpifort Step mpich took 430.00 seconds. ---> Removed intermediate container 37f409e11480 ---> ce78fc64dd59 Step 17/46 : COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/ ---> ddd7e9488904 Step 18/46 : RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build ---> Running in a1d525a88c2c ==================== Installing OpenBLAS ==================== wget --quiet https://www.cp2k.org/static/downloads/OpenBLAS-0.3.33.tar.gz -O OpenBLAS-0.3.33.tar.gz OpenBLAS-0.3.33.tar.gz: OK Checksum of OpenBLAS-0.3.33.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/openblas-0.3.33 Installing OpenBLAS library for target SKYLAKEX Step openblas took 209.00 seconds. Step gmp took 0.00 seconds. ---> Removed intermediate container a1d525a88c2c ---> 500494e788b8 Step 19/46 : COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/ ---> 960ee1755776 Step 20/46 : RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build ---> Running in 94bd292b929a ==================== Installing FFTW ==================== wget --quiet https://www.cp2k.org/static/downloads/fftw-3.3.11.tar.gz -O fftw-3.3.11.tar.gz fftw-3.3.11.tar.gz: OK Checksum of fftw-3.3.11.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/fftw-3.3.11 Step fftw took 128.00 seconds. ==================== Installing Eigen ==================== wget --quiet https://www.cp2k.org/static/downloads/eigen-5.0.1.tar.gz -O eigen-5.0.1.tar.gz eigen-5.0.1.tar.gz: OK Checksum of eigen-5.0.1.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/eigen-5.0.1 Step eigen took 3.00 seconds. ==================== Installing LIBINT ==================== wget --quiet https://www.cp2k.org/static/downloads/libint-v2.13.1-cp2k-lmax-5.tar.xz -O libint-v2.13.1-cp2k-lmax-5.tar.xz libint-v2.13.1-cp2k-lmax-5.tar.xz: OK Checksum of libint-v2.13.1-cp2k-lmax-5.tar.xz Ok Installing from scratch into /opt/cp2k-toolchain/install/libint-v2.13.1-cp2k-lmax-5 Step libint took 326.00 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 350.00 seconds. Step greenx took 0.00 seconds. ---> Removed intermediate container 94bd292b929a ---> 9b74cd10f0f1 Step 21/46 : COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/ ---> 15b82028221f Step 22/46 : RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build ---> Running in 534f47bb4e25 ==================== Installing Libxsmm ==================== wget --quiet https://www.cp2k.org/static/downloads/libxsmm-2.0.0.tar.gz -O libxsmm-2.0.0.tar.gz libxsmm-2.0.0.tar.gz: OK Checksum of libxsmm-2.0.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libxsmm-2.0.0 Step libxsmm took 15.00 seconds. ==================== Installing LIBXS ==================== wget --quiet https://www.cp2k.org/static/downloads/libxs-1.0.0.tar.gz -O libxs-1.0.0.tar.gz libxs-1.0.0.tar.gz: OK Checksum of libxs-1.0.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libxs-1.0.0 Step libxs took 7.00 seconds. Step libxstream took 0.00 seconds. ==================== Installing libGint ==================== wget --quiet https://www.cp2k.org/static/downloads/libGint-v1.tar.gz -O libGint-v1.tar.gz libGint-v1.tar.gz: OK Checksum of libGint-v1.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libGint-v1 Step libGint took 120.00 seconds. ==================== Installing ScaLAPACK ==================== wget --quiet https://www.cp2k.org/static/downloads/scalapack-2.2.3.tar.gz -O scalapack-2.2.3.tar.gz scalapack-2.2.3.tar.gz: OK Checksum of scalapack-2.2.3.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/scalapack-2.2.3 Step scalapack took 24.00 seconds. Step cusolvermp took 0.00 seconds. ==================== Installing COSMA ==================== wget --quiet https://www.cp2k.org/static/downloads/COSMA-v2.8.4.tar.gz -O COSMA-v2.8.4.tar.gz COSMA-v2.8.4.tar.gz: OK Checksum of COSMA-v2.8.4.tar.gz Ok wget --quiet https://www.cp2k.org/static/downloads/COSTA-v2.3.2.tar.gz -O COSTA-v2.3.2.tar.gz COSTA-v2.3.2.tar.gz: OK Checksum of COSTA-v2.3.2.tar.gz Ok wget --quiet https://www.cp2k.org/static/downloads/Tiled-MM-v2.3.2.tar.gz -O Tiled-MM-v2.3.2.tar.gz Tiled-MM-v2.3.2.tar.gz: OK Checksum of Tiled-MM-v2.3.2.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/COSMA-2.8.4 Step cosma took 63.00 seconds. ---> Removed intermediate container 534f47bb4e25 ---> 94e6d006af59 Step 23/46 : COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/ ---> 0484730be6c8 Step 24/46 : RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build ---> Running in 0f718bd94e37 ==================== Installing ELPA ==================== wget --quiet https://www.cp2k.org/static/downloads/elpa-2026.02.001.tar.gz -O elpa-2026.02.001.tar.gz elpa-2026.02.001.tar.gz: OK Checksum of elpa-2026.02.001.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/elpa-2026.02.001 Installing from scratch into /opt/cp2k-toolchain/install/elpa-2026.02.001/cpu Installing from scratch into /opt/cp2k-toolchain/install/elpa-2026.02.001/nvidia Step elpa took 302.00 seconds. ---> Removed intermediate container 0f718bd94e37 ---> abd15bdb64c1 Step 25/46 : COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/ ---> 41cc620ca074 Step 26/46 : RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build ---> Running in 32fe702aac8a ==================== 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 66.00 seconds. Step plumed took 0.00 seconds. Step libtorch took 0.00 seconds. Step gauxc took 0.00 seconds. Step deepmd took 0.00 seconds. Step ace took 0.00 seconds. ---> Removed intermediate container 32fe702aac8a ---> ba58cb65ffbc Step 27/46 : COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ ---> 52dab9d88a3c Step 28/46 : RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build ---> Running in 219ae0ec6838 ==================== Installing HDF5 ==================== wget --quiet https://www.cp2k.org/static/downloads/hdf5-2.1.1.tar.gz -O hdf5-2.1.1.tar.gz hdf5-2.1.1.tar.gz: OK Checksum of hdf5-2.1.1.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/hdf5-2.1.1 Step hdf5 took 97.00 seconds. ==================== Installing libvdwxc ==================== wget --quiet https://www.cp2k.org/static/downloads/libvdwxc-0.5.0.tar.gz -O libvdwxc-0.5.0.tar.gz libvdwxc-0.5.0.tar.gz: OK Checksum of libvdwxc-0.5.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libvdwxc-0.5.0 Step libvdwxc took 15.00 seconds. ==================== Installing Spglib ==================== wget --quiet https://www.cp2k.org/static/downloads/spglib-2.7.0.tar.gz -O spglib-2.7.0.tar.gz spglib-2.7.0.tar.gz: OK Checksum of spglib-2.7.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/spglib-2.7.0 Step spglib took 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 12.00 seconds. Step libsmeagol took 0.00 seconds. Step libfci took 0.00 seconds. ==================== Installing fmt ==================== wget --quiet https://www.cp2k.org/static/downloads/fmt-12.1.0.zip -O fmt-12.1.0.zip fmt-12.1.0.zip: OK Checksum of fmt-12.1.0.zip Ok Installing from scratch into /opt/cp2k-toolchain/install/fmt-12.1.0 Step fmt took 8.00 seconds. ---> Removed intermediate container 219ae0ec6838 ---> 54133d9c53c8 Step 29/46 : COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ ---> d82bddf17d48 Step 30/46 : RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build ---> Running in 9a03e4af6d5b Step dftd4 took 0.00 seconds. ==================== Installing tblite ==================== wget --quiet https://www.cp2k.org/static/downloads/tblite-0.6.0.tar.xz -O tblite-0.6.0.tar.xz tblite-0.6.0.tar.xz: OK Checksum of tblite-0.6.0.tar.xz Ok Step tblite took 37.00 seconds. ==================== Installing pugixml ==================== wget --quiet https://www.cp2k.org/static/downloads/pugixml-1.15.tar.gz -O pugixml-1.15.tar.gz pugixml-1.15.tar.gz: OK Checksum of pugixml-1.15.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/pugixml-1.15 Step pugixml took 9.00 seconds. ==================== Installing SpFFT ==================== wget --quiet https://www.cp2k.org/static/downloads/SpFFT-1.1.1.tar.gz -O SpFFT-1.1.1.tar.gz SpFFT-1.1.1.tar.gz: OK Checksum of SpFFT-1.1.1.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/SpFFT-1.1.1 Step spfft took 17.00 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 20.00 seconds. ==================== Installing SIRIUS ==================== wget --quiet https://www.cp2k.org/static/downloads/SIRIUS-7.11.1.tar.gz -O SIRIUS-7.11.1.tar.gz SIRIUS-7.11.1.tar.gz: OK Checksum of SIRIUS-7.11.1.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/sirius-7.11.1 Installing from scratch into /opt/cp2k-toolchain/install/sirius-7.11.1/cuda Step sirius took 343.00 seconds. Step trexio took 0.00 seconds. Step MCL took 0.00 seconds. ---> Removed intermediate container 9a03e4af6d5b ---> dc5ed43efe95 Step 31/46 : COPY ./tools/toolchain/scripts/stage9/ ./scripts/stage9/ ---> 4816d19192a6 Step 32/46 : RUN ./scripts/stage9/install_stage9.sh && rm -rf ./build ---> Running in 21ae2bd10db3 ==================== Installing DBCSR ==================== wget --quiet https://www.cp2k.org/static/downloads/dbcsr-2.10.0.tar.gz -O dbcsr-2.10.0.tar.gz dbcsr-2.10.0.tar.gz: OK Checksum of dbcsr-2.10.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/dbcsr-2.10.0 Installing from scratch into /opt/cp2k-toolchain/install/dbcsr-2.10.0-cuda Step DBCSR took 123.00 seconds. ---> Removed intermediate container 21ae2bd10db3 ---> 5609c2cae43f Step 33/46 : WORKDIR /opt/cp2k ---> Running in 1d46c1d4272c ---> Removed intermediate container 1d46c1d4272c ---> c6d8d1b69dbb Step 34/46 : COPY ./src ./src ---> eb6aee8b7c49 Step 35/46 : COPY ./data ./data ---> 2d00c3929148 Step 36/46 : COPY ./tools/build_utils ./tools/build_utils ---> 2341022df6b3 Step 37/46 : COPY ./cmake ./cmake ---> 50948b78f09d Step 38/46 : COPY ./CMakeLists.txt . ---> d66ed64633f9 Step 39/46 : COPY ./tools/docker/scripts/build_cp2k.sh ./tools/docker/scripts/cmake_cp2k.sh ./ ---> 7d56645ecda3 Step 40/46 : RUN ./build_cp2k.sh toolchain_cuda_P100 psmp ---> Running in 594a93d111b7 ==================== Building CP2K ==================== -- The Fortran compiler identification is GNU 13.3.0 -- The C compiler identification is GNU 13.3.0 -- The CXX compiler identification is GNU 13.3.0 -- Detecting Fortran compiler ABI info -- Detecting Fortran compiler ABI info - done -- Check for working Fortran compiler: /usr/bin/gfortran - skipped -- Detecting C compiler ABI info -- Detecting C compiler ABI info - done -- Check for working C compiler: /usr/bin/gcc - skipped -- Detecting C compile features -- Detecting C compile features - done -- Detecting CXX compiler ABI info -- Detecting CXX compiler ABI info - done -- Check for working CXX compiler: /usr/bin/g++ - skipped -- Detecting CXX compile features -- Detecting CXX compile features - done -- Found PkgConfig: /usr/bin/pkg-config (found version "1.8.1") -- Found Python: /usr/bin/python3.12 (found version "3.12.3") found components: Interpreter -- Found MPI_C: /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpi.so (found version "5.0") -- Found MPI_CXX: /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpicxx.so (found version "5.0") -- Found MPI_Fortran: /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpifort.so (found version "5.0") -- Found MPI: TRUE (found version "5.0") found components: C CXX Fortran -- Performing Test CMAKE_HAVE_LIBC_PTHREAD -- Performing Test CMAKE_HAVE_LIBC_PTHREAD - Success -- Found Threads: TRUE -- Found MPI: TRUE (found version "5.0") found components: CXX C Fortran -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") found components: CXX C Fortran -- Could NOT find MKL (missing: CP2K_MKL_INCLUDE_DIRS) -- Checking for module 'openblas' -- Found openblas, version 0.3.33 -- Found OpenBLAS: /opt/cp2k-toolchain/install/openblas-0.3.33/include -- Found Blas: /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so -- Found Lapack: /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so -- Checking for module 'scalapack' -- Package 'mpi', required by 'scalapack', not found Package 'lapack', required by 'scalapack', not found Package 'blas', required by 'scalapack', not found -- Found SCALAPACK: /opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a -- Using LIBXS + LIBXSMM for Small Matrix Multiplication -- CP2K_WITH_GPU is deprecated in favor of CMAKE_HIP_ARCHITECTURES or CMAKE_CUDA_ARCHITECTURES ------------------------------------------------------------ - DBCSR - ------------------------------------------------------------ -- Found MPI: TRUE (found version "5.0") -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") -- The CUDA compiler identification is NVIDIA 12.9.86 with host compiler GNU 13.3.0 -- Detecting CUDA compiler ABI info -- Detecting CUDA compiler ABI info - done -- Check for working CUDA compiler: /usr/local/cuda/bin/nvcc - skipped -- Detecting CUDA compile features -- Detecting CUDA compile features - done -- Found CUDAToolkit: /usr/local/cuda/targets/x86_64-linux/include (found version "12.9.86") ----------------------------------------------------------- - 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 ------------------------------------------------------------ - Other dependencies - ------------------------------------------------------------ -- Checking for one of the modules 'elpa_openmp' -- Found Elpa: /opt/cp2k-toolchain/install/elpa-2026.02.001/nvidia/lib/libelpa_openmp.so;cudart;cublasLt;cublas;/opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a;:libopenblas.a -- Found HDF5: hdf5-shared;hdf5_fortran-shared (found version "2.1.1") found components: C Fortran -- Found MPI: TRUE (found version "5.0") found components: CXX -- Found OPENBLAS: /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so -- Found Blas: /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so -- Checking for one of the modules 'fftw3' -- Checking for one of the modules 'fftw3f' -- Checking for one of the modules 'fftw3l' -- Checking for one of the modules 'fftw3q' -- Found Fftw: /opt/cp2k-toolchain/install/fftw-3.3.11/include -- Boost detected. satisfied by headers bundled with Libint2 distribution -- Found LibGint: /opt/cp2k-toolchain/install/libGint-v1/lib/libcp2kGint.a -- Looking for Fortran sgemm -- Looking for Fortran sgemm - found -- mctc-lib: Find installed package -- multicharge: Find installed package -- DFTD4: found version 4.2.0, using v4.2+ API -- toml-f: Find installed package -- s-dftd3: Find installed package -- DFTD4: found version 4.2.0, using v4.2+ API -- Found GSL: /opt/cp2k-toolchain/install/gsl-2.8/include (found version "2.8") -- Checking for one of the modules 'libxc>=3.0.0' -- Found LibXC: /opt/cp2k-toolchain/install/libxc-7.0.0/lib/libxc.a (Required is at least version "3.0.0") -- Found LibSPG: /opt/cp2k-toolchain/install/spglib-2.7.0/lib/libsymspg.a -- Found HDF5: hdf5-shared (found version "2.1.1") found components: C -- Found FFTW: /opt/cp2k-toolchain/install/fftw-3.3.11/include -- Looking for Fortran sgemm -- Looking for Fortran sgemm - not found -- Found BLAS: /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP_CUDA: -fopenmp (found version "4.5") -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") -- Checking for one of the modules 's-dftd3' -- Checking for one of the modules 'mctc-lib' -- Found DFTD3: /opt/cp2k-toolchain/install/tblite-0.6.0/lib/libs-dftd3.a -- Checking for one of the modules 'dftd4' -- Checking for one of the modules 'multicharge' -- Found DFTD4: /opt/cp2k-toolchain/install/tblite-0.6.0/lib/libdftd4.a -- Looking for Fortran cheev -- Looking for Fortran cheev - found -- Found LAPACK: /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so;-lm;-ldl -- Checking for one of the modules 'scalapack' -- Checking for one of the modules 'elpa;elpa_openmp;elpa-openmp-2019.05.001;elpa_openmp-2019.11.001;elpa_openmp-2020.05.001;elpa-2019.05.001;elpa-2019.11.001;elpa-2020.05.001' -- Found Elpa: /opt/cp2k-toolchain/install/elpa-2026.02.001/nvidia/lib/libelpa_openmp.so -- Checking for module 'libvdwxc>=0.5.0' -- Found libvdwxc, version 0.5.0 -- Checking for module 'fftw3' -- Found fftw3, version 3.3.11 -- Found LibVDWXC: vdwxc;fftw3 (Required is at least version "0.5.0") -- Setting build type to 'Release' as none was specified. -- Performing Test f2008-norm2 -- Performing Test f2008-norm2 - Success -- Performing Test f2008-block_construct -- Performing Test f2008-block_construct - Success -- Performing Test f2008-contiguous -- Performing Test f2008-contiguous - Success -- Performing Test f95-reshape-order-allocatable -- Performing Test f95-reshape-order-allocatable - Success -- FYPP preprocessor found. -- Adding libxs_jit.F from dependency libxs for compilation -------------------------------------------------------------------- - - - Summary of enabled dependencies - - - -------------------------------------------------------------------- - BLAS - Vendor: OpenBLAS - Include directories: /opt/cp2k-toolchain/install/openblas-0.3.33/include - Libraries: /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so - LAPACK - Include directories: /opt/cp2k-toolchain/install/openblas-0.3.33/include - Libraries: /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so - MPI - Include directories: /opt/cp2k-toolchain/install/mpich-5.0.1/include - Libraries: /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpicxx.so;/opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpi.so - MPI_F08: Enabled - ScaLAPACK - Vendor: auto - Include directories: - Libraries: /opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a - Hardware acceleration - Backend: CUDA - GPU architectures: 60 - GPU profiling enabled: OFF - GPU-accelerated modules - ELPA: ON - GRID: ON - DBM: ON - PW: ON - LibXC - 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 - Include directories: /opt/cp2k-toolchain/install/hdf5-2.1.1/include - Libraries: hdf5-shared - FFTW3 - Include directories: /opt/cp2k-toolchain/install/fftw-3.3.11/include - Libraries: /opt/cp2k-toolchain/install/fftw-3.3.11/lib/libfftw3.a - LIBXS - Include directories: - Libraries: - SpLA - Include directories: /opt/cp2k-toolchain/install/SpLA-1.6.1-cuda/include;/opt/cp2k-toolchain/install/SpLA-1.6.1-cuda/include/spla - Libraries: $;$;$;$;MPI::MPI_CXX;MPI::MPI_C;MPI::MPI_Fortran - SpLA GEMM offloading - DFTD4 - Enabled via TBLITE - Include directories: /opt/cp2k-toolchain/install/tblite-0.6.0/include;/opt/cp2k-toolchain/install/tblite-0.6.0/include/dftd4/GNU-13.3.0 - Libraries: - TBLITE - Include directories: /opt/cp2k-toolchain/install/tblite-0.6.0/include;/opt/cp2k-toolchain/install/tblite-0.6.0/include/tblite/GNU-13.3.0 - Libraries: - SIRIUS - Include directories: - Libraries: - COSMA - Include directories: /opt/cp2k-toolchain/install/COSMA-2.8.4-cuda/include - Libraries: MPI::MPI_CXX;costa::costa;$;$;$<$:cosma::BLAS::blas>;$;$<$:Tiled-MM::Tiled-MM>;$<$:Tiled-MM::Tiled-MM>;$<$:semiprof::semiprof>;$<$:cosma::scalapack::scalapack> - Libint2 - Include directories: - Libraries: - LibGint - include directories: /opt/cp2k-toolchain/install/libGint-v1/include - libraries: /opt/cp2k-toolchain/install/libGint-v1/lib/libcp2kGint.a - ELPA - Include directories: /opt/cp2k-toolchain/install/elpa-2026.02.001/nvidia/include/elpa_openmp-2026.02.001 - Libraries: /opt/cp2k-toolchain/install/elpa-2026.02.001/nvidia/lib/libelpa_openmp.so;cudart;cublasLt;cublas;/opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a;:libopenblas.a -------------------------------------------------------------------- - - - Dependencies not included in this build - - - -------------------------------------------------------------------- - DeePMD - PEXSI - ACE (libpace) - Spglib - LibSMEAGOL - MiMiC - DLA-Future - PLUMED - LibFCI - GauXC - Libvori - LibTorch - TREXIO - OpenPMD - GreenX After building and installing CP2K, run the regtests with: /opt/cp2k/tests/do_regtest.py /opt/cp2k/bin psmp -- Configuring done (13.3s) -- Generating done (0.5s) -- Build files have been written to: /opt/cp2k/build Compiling CP2K ... done ---> Removed intermediate container 594a93d111b7 ---> 85a382fdc5d5 Step 41/46 : ARG TESTOPTS="" ---> Running in f7a6e3482747 ---> Removed intermediate container f7a6e3482747 ---> f3f95251ebaf Step 42/46 : COPY ./tests ./tests ---> f0bb34ef8e1b Step 43/46 : COPY ./tools/docker/scripts/test_regtest.sh ./ ---> 1e25a26f81dc Step 44/46 : RUN /bin/bash -o pipefail -c " TESTOPTS='${TESTOPTS}' ./test_regtest.sh toolchain_cuda_P100 psmp |& tee report.log && rm -rf regtesting" ---> Running in 475eb53d01d3 ========== 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-2026-07-08_11-08-13 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,libxs,libxsmm,dbcsr_acc,libdftd4,dftd4_v4_2,s_dftd3,mctc-lib,tblite,sirius,offload_cuda,spla_gemm_offloading,libvdwxc,hdf5,libGint ------------------------------------------------------------------------ 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-gfn2 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 DFTB/regtest-scc because its requirements are not satisfied. Skipping DFTB/regtest-scc-spglib 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 xTB/regtest-gfn1-d because its requirements are not satisfied. Skipping QS/regtest-kp-spglib 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-gauxc-api because its requirements are not satisfied. Skipping QS/regtest-gauxc-api-debug because its requirements are not satisfied. Skipping QS/regtest-gauxc-cdft because its requirements are not satisfied. Skipping QS/regtest-gauxc-skala because its requirements are not satisfied. Skipping QS/regtest-gauxc-gpw-mol because its requirements are not satisfied. Skipping QS/regtest-gauxc-gpw-nlcc because its requirements are not satisfied. Skipping QS/regtest-gauxc-gpw-coords because its requirements are not satisfied. Skipping QS/regtest-gauxc-gpw-mech because its requirements are not satisfied. Skipping QS/regtest-gauxc-gpw-kp because its requirements are not satisfied. Skipping QS/regtest-gauxc-gapw-base because its requirements are not satisfied. Skipping QS/regtest-gauxc-gapw-ae-kp because its requirements are not satisfied. Skipping QS/regtest-gauxc-gapw-gth because its requirements are not satisfied. Skipping QS/regtest-gauxc-gapw-gth-kp because its requirements are not satisfied. Skipping QS/regtest-gauxc-gapw-ecp because its requirements are not satisfied. Skipping QS/regtest-gauxc-cuda because its requirements are not satisfied. Skipping QS/regtest-pao-5 because its requirements are not satisfied. Skipping QS/regtest-kp-1-spg because its requirements are not satisfied. Skipping QS/regtest-kp-1-spglib because its requirements are not satisfied. Skipping Fist/regtest-nequip because its requirements are not satisfied. Skipping xTB/regtest-3-spglib because its requirements are not satisfied. Skipping DFTB/regtest-scc-2 because its requirements are not satisfied. Skipping DFTB/regtest-nonscc-spglib because its requirements are not satisfied. Skipping QS/regtest-pexsi because its requirements are not satisfied. Skipping QS/regtest-as-fci because its requirements are not satisfied. Skipping Fist/regtest-allegro 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-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 406 test directories and 6 worker... >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/UNIT/gemm_square_unittest gemm_square_unittest - OK ( 0.24 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/UNIT/gemm_square_unittest (1 of 406) done in 0.24 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/UNIT/memory_utilities_unittest memory_utilities_unittest - OK ( 0.25 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/UNIT/memory_utilities_unittest (2 of 406) done in 0.25 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/UNIT/orbital_transformation_matrices_unittest orbital_transformation_matrices_unittest - OK ( 0.30 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/UNIT/orbital_transformation_matrices_unittest (3 of 406) done in 0.30 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/UNIT/parallel_rng_types_unittest parallel_rng_types_unittest - OK ( 0.36 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/UNIT/parallel_rng_types_unittest (4 of 406) done in 0.36 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/UNIT/dbt_tas_unittest dbt_tas_unittest - OK ( 3.21 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/UNIT/dbt_tas_unittest (5 of 406) done in 3.21 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/UNIT/realspace_grid_cube_unittest realspace_grid_cube_unittest - OK ( 0.21 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/UNIT/realspace_grid_cube_unittest (6 of 406) done in 0.21 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/UNIT/dbt_unittest dbt_unittest - OK ( 4.93 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/UNIT/dbt_unittest (7 of 406) done in 4.93 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/UNIT/libcp2k_unittest libcp2k_unittest - OK ( 6.42 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/UNIT/libcp2k_unittest (8 of 406) done in 6.42 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/UNIT/grid_unittest grid_unittest - OK ( 10.88 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/UNIT/grid_unittest (9 of 406) done in 10.88 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-floquet Floquet_KP.inp:Quasienergy 0.00534452 OK ( 25.47 sec) Floquet_KP.inp:Floquet_DOS 24.91 OK ( 25.47 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-floquet (10 of 406) done in 50.93 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-dft-d2-auto-ref pbe_dftd2_auto.inp -15.79967299 OK ( 14.36 sec) pbe_dftd2_overwrite.inp -15.80141941 OK ( 9.03 sec) blyp_dftd2_auto.inp -15.72374157 OK ( 6.45 sec) bp86_dftd2_auto.inp -15.87090468 OK ( 6.25 sec) b3lyp_dftd2_auto.inp -15.76060969 OK ( 7.65 sec) pbe0_dftd2_auto.inp -15.803975 OK ( 7.40 sec) tpss_dftd2_auto.inp -15.81786782 OK ( 9.33 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-dft-d2-auto-ref (11 of 406) done in 60.46 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-dft-d3-bj-auto-ref pbe_dftd3bj_auto.inp -15.80031351 OK ( 14.58 sec) blyp_dftd3bj_auto.inp -15.72599185 OK ( 8.01 sec) bp86_dftd3bj_auto.inp -15.87172923 OK ( 6.34 sec) b3lyp_dftd3bj_auto.inp -15.76212964 OK ( 7.28 sec) b3lyp_dftd3bj_overwrite.inp -15.76344211 OK ( 7.48 sec) pbe0_dftd3bj_auto.inp -15.80458919 OK ( 7.61 sec) tpss_dftd3bj_auto.inp -15.8182749 OK ( 9.11 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-dft-d3-bj-auto-ref (12 of 406) done in 60.40 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-dft-d4-auto-ref blyp_dftd4_auto.inp -15.72527462 OK ( 13.90 sec) bp_dftd4_auto.inp -15.87044703 OK ( 9.39 sec) b3lyp_dftd4_auto.inp -15.76090587 OK ( 6.52 sec) pbe0_dftd4_auto.inp -15.80403625 OK ( 6.14 sec) tpss_dftd4_auto.inp -15.81778916 OK ( 8.21 sec) tpss_dftd4_overwrite.inp -15.81681789 OK ( 8.47 sec) scan_dftd4_auto.inp -15.79556081 OK ( 9.66 sec) r2scan_dftd4_auto.inp -15.79775098 OK ( 8.29 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-dft-d4-auto-ref (13 of 406) done in 70.59 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-pcc H2plus_pcc_paep.inp -0.5709639051 OK ( 8.95 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-pcc (14 of 406) done in 8.95 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-dft-d3bj-lib-ref pbe_dftd3bj_lib.inp -15.80031351 OK ( 12.49 sec) blyp_dftd3bj_lib.inp -15.72599185 OK ( 7.44 sec) bp86_dftd3bj_lib.inp -15.87172923 OK ( 7.04 sec) b3lyp_dftd3bj_lib.inp -15.76212964 OK ( 8.52 sec) pbe0_dftd3bj_lib.inp -15.80458919 OK ( 6.34 sec) tpss_dftd3bj_lib.inp -15.8182749 OK ( 8.33 sec) o2_dftd3bj_hf3c.inp -147.6247602 OK ( 4.20 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-dft-d3bj-lib-ref (15 of 406) done in 54.36 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-new-pulay-mixing H2_new_Pulay_mixing.inp -1.113652479 OK ( 9.89 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-new-pulay-mixing (16 of 406) done in 9.89 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-gcscf Li_gcscf.inp -44.03600835 OK ( 31.51 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-gcscf (17 of 406) done in 31.51 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-sasccs H2_sasccs.inp -1.114289819 OK ( 56.25 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-sasccs (18 of 406) done in 56.25 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-libgint H1.inp -0.3703799953 OK ( 18.16 sec) H2O-HFX-6.inp -98.48394326 OK ( 57.43 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-libgint (19 of 406) done in 75.59 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-kubo-transport H2-kubo-ot.inp:Kubo_sigma_iso 0.290326773 OK ( 14.71 sec) H2-kubo-ot.inp:Kubo_internal_diag - OK ( 14.71 sec) H2-kubo-ot.inp:Kubo_reference - OK ( 14.71 sec) H2-kubo-diag-reuse.inp:Kubo_sigma_iso 0.290326774 OK ( 6.74 sec) H2-kubo-diag-reuse.inp:Kubo_reused_mos - OK ( 6.74 sec) H2-kubo-diag-reuse.inp:Kubo_reference - OK ( 6.74 sec) H2-kubo-gapw.inp:Kubo_sigma_iso 0.290798828 OK ( 6.65 sec) H2-kubo-gapw.inp:Kubo_internal_diag - OK ( 6.65 sec) H2-kubo-gapw.inp:Kubo_reference - OK ( 6.65 sec) H2-kubo-2d.inp:Kubo_sigma_iso_2d 2.68021048e-08 OK ( 16.74 sec) H2-kubo-2d.inp:Kubo_internal_diag - OK ( 16.74 sec) H2-kubo-2d.inp:Kubo_reference - OK ( 16.74 sec) H2-kubo-1d.inp:Kubo_sigma_iso_1d 3.19688732e-17 OK ( 11.93 sec) H2-kubo-1d.inp:Kubo_internal_diag - OK ( 11.93 sec) H2-kubo-1d.inp:Kubo_reference - OK ( 11.93 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-kubo-transport (20 of 406) done in 170.28 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-dft-d3-lib-ref pbe_dftd3_lib.inp -17.19945925 OK ( 25.21 sec) blyp_dftd3_lib.inp -8.03697992 OK ( 18.27 sec) bp86_dftd3_lib.inp -8.102393105 OK ( 15.55 sec) b3lyp_dftd3_lib.inp -48.22503187 OK ( 40.68 sec) pbe0_dftd3_lib.inp -11.71153758 OK ( 41.07 sec) tpss_dftd3_lib.inp -17.19972181 OK ( 26.94 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-dft-d3-lib-ref (21 of 406) done in 167.71 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-monovalent ethane_stub.inp -7.708820675 OK ( 40.13 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-monovalent (22 of 406) done in 40.13 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-moments-kpoints C2_pbe_scf_kp.inp 0.544 OK ( 31.07 sec) C2_pbe_moment_kp.inp 0.344 OK ( 7.15 sec) C2_pbe_moment_kpset.inp -7100 OK ( 4.99 sec) CrSBr_open_shell.inp 0.0298 OK ( 15.62 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-moments-kpoints (23 of 406) done in 58.83 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/HP-DFT hp-dft_0eV.inp:M011 -236.4394597 OK ( 7.45 sec) hp-dft_0eV.inp:M126 - OK ( 7.45 sec) hp-dft_1eV.inp:M011 -238.2318594 OK ( 13.90 sec) hp-dft_1eV.inp:M126 - OK ( 13.90 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/HP-DFT (24 of 406) done in 42.71 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-dft-d3-auto-ref pbe_dftd3_auto.inp -17.19945925 OK ( 27.63 sec) blyp_dftd3_overwrite.inp -8.036868767 OK ( 17.35 sec) blyp_dftd3_auto.inp -8.03697992 OK ( 16.74 sec) bp86_dftd3_auto.inp -8.102393105 OK ( 15.09 sec) b3lyp_dftd3_auto.inp -48.22503187 OK ( 61.85 sec) pbe0_dftd3_auto.inp -11.71153758 OK ( 37.40 sec) tpss_dftd3_auto.inp -17.19972181 OK ( 31.17 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-dft-d3-auto-ref (25 of 406) done in 207.25 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-hf-3c h2o.inp -75.25508027 OK ( 2.97 sec) o2.inp -147.6247602 OK ( 3.60 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-hf-3c (26 of 406) done in 6.57 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-gw-realspace 01_RIRS_G0W0_PBE_H2O.inp:RIRS_Grid 608 OK ( 32.67 sec) 01_RIRS_G0W0_PBE_H2O.inp:E_RIRS_HOMO -6.152 OK ( 32.67 sec) 01_RIRS_G0W0_PBE_H2O.inp:E_RIRS_LUMO 17.695 OK ( 32.67 sec) 01_RIRS_G0W0_PBE_H2O.inp:E_G0W0_direct_gap 23.846 OK ( 32.67 sec) 02_RIRS_G0W0_PBE0_H2O.inp 24.168 OK ( 26.02 sec) 03_RIRS_G0W0_PBE0_O2.inp:RIRS_Grid 672 OK ( 35.50 sec) 03_RIRS_G0W0_PBE0_O2.inp:E_RIRS_HOMO -6.683 OK ( 35.50 sec) 03_RIRS_G0W0_PBE0_O2.inp:E_RIRS_LUMO 10.743 OK ( 35.50 sec) 03_RIRS_G0W0_PBE0_O2.inp:E_G0W0_direct_gap 21.699 OK ( 35.50 sec) 04_RIRS_G0W0_GPW_PBE_H2O.inp:E_RIRS_HOMO -6.419 OK ( 10.67 sec) 04_RIRS_G0W0_GPW_PBE_H2O.inp:E_RIRS_LUMO 16.905 OK ( 10.67 sec) 04_RIRS_G0W0_GPW_PBE_H2O.inp:E_G0W0_direct_gap 23.324 OK ( 10.67 sec) 05_RIRS_RESTART_G0W0_PBE_H2O.inp:E_RIRS_HOMO -6.092 OK ( 8.34 sec) 05_RIRS_RESTART_G0W0_PBE_H2O.inp:E_RIRS_LUMO 17.425 OK ( 8.34 sec) 05_RIRS_RESTART_G0W0_PBE_H2O.inp:E_G0W0_direct_gap 23.517 OK ( 8.34 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-gw-realspace (27 of 406) done in 355.76 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-scalapack-generalized real_kp.inp -46.84353976 OK ( 9.17 sec) complex_kp.inp -41.89708036 OK ( 1.23 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-scalapack-generalized (28 of 406) done in 10.41 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-tddfpt-sf h2o_pade.inp:TDDFPT_Check_Energy 0.26282839 OK ( 25.31 sec) h2o_pade.inp:TDDFPT_Check_Osc_Strength - OK ( 25.31 sec) h2o_pbe.inp:TDDFPT_Check_Energy 0.25910299 OK ( 8.15 sec) h2o_pbe.inp:TDDFPT_Check_Osc_Strength - OK ( 8.15 sec) h2o_pbe0_col.inp:TDDFPT_Check_Energy 1.1975243 OK ( 13.90 sec) h2o_pbe0_col.inp:TDDFPT_Check_Osc_Strength - OK ( 13.90 sec) h2o_pbe0_admm_pbex.inp:TDDFPT_Check_Energy 1.0887209 OK ( 15.28 sec) h2o_pbe0_admm_pbex.inp:TDDFPT_Check_Osc_Strength - OK ( 15.28 sec) h2o_pbe0_admm_none.inp:TDDFPT_Check_Energy 1.0951601 OK ( 13.32 sec) h2o_pbe0_admm_none.inp:TDDFPT_Check_Osc_Strength - OK ( 13.32 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-tddfpt-sf (29 of 406) done in 151.92 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/xTB/regtest-tblite-ipea1 CH2O_ipea1.inp -8.201762044 OK ( 9.21 sec) COBe_ipea1.inp -7.710820337 OK ( 5.22 sec) H2SO4_ipea1.inp -23.68636185 OK ( 2.83 sec) CH2O_ipea1_force.inp 1e-08 OK ( 8.14 sec) COBe_ipea1_force.inp 2e-08 OK ( 8.81 sec) O2_ipea1_uks_force.inp 1e-08 OK ( 6.89 sec) Si_ipea1_kp_kpsym.inp:E_total -15.17907337 OK ( 2.23 sec) Si_ipea1_kp_kpsym.inp:N_special_kpoints 4 OK ( 2.23 sec) Ar_fcc_ipea1_kp_debug.inp:DEBUG_stress_sum 1.624338e-06 OK ( 12.91 sec) Ar_fcc_ipea1_kp_debug.inp:DEBUG_force_sum - OK ( 12.91 sec) Ar_fcc_ipea1_kp_debug.inp:N_special_kpoints 4 OK ( 12.91 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/xTB/regtest-tblite-ipea1 (30 of 406) done in 84.27 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/xTB/regtest-tblite-gfn1 CH2O_gfn1.inp -7.844605822 OK ( 7.31 sec) COBe_gfn1.inp -7.435245881 OK ( 0.85 sec) H2SO4_gfn1.inp -23.44102874 OK ( 3.93 sec) Hg2Cl2_gfn1.inp -10.35449727 OK ( 2.41 sec) COBe_gfn1_force.inp 2e-08 OK ( 5.18 sec) H2SO4_gfn1_force.inp 3e-08 OK ( 33.83 sec) Hg2Cl2_gfn1_force.inp 1.1e-07 OK ( 8.91 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/xTB/regtest-tblite-gfn1 (31 of 406) done in 62.43 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-double-hybrid-stress-laplace H2O_br89_mp2_an.inp 255477.0957 OK ( 27.96 sec) CH3_br89_mp2_an.inp -20343.56614 OK ( 42.58 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-double-hybrid-stress-laplace (32 of 406) done in 70.53 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-tddfpt-sf-force h2o_pade_opt.inp -16.83108498 OK ( 119.23 sec) h2o_pbe_opt.inp -16.93819802 OK ( 112.64 sec) h2o_pbe0_opt.inp -16.94121129 OK ( 116.93 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-tddfpt-sf-force (33 of 406) done in 348.80 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-tddfpt-4 test01.inp:TDDFPT_Check_Energy 0.97637117 OK ( 33.45 sec) test01.inp:TDDFPT_Check_Osc_Strength 0.53186934 OK ( 33.45 sec) test02.inp:TDDFPT_Check_Energy 1.021322 OK ( 26.86 sec) test02.inp:TDDFPT_Check_Osc_Strength 0.53343196 OK ( 26.86 sec) test03.inp:TDDFPT_Check_Energy 1.021322 OK ( 30.54 sec) test03.inp:TDDFPT_Check_Osc_Strength 0.53343196 OK ( 30.54 sec) test04.inp:TDDFPT_Check_Energy 1.0264053 OK ( 41.45 sec) test04.inp:TDDFPT_Check_Osc_Strength 0.53056622 OK ( 41.45 sec) test05.inp:TDDFPT_Check_Energy 1.0197448 OK ( 32.14 sec) test05.inp:TDDFPT_Check_Osc_Strength 0.53306556 OK ( 32.14 sec) test06.inp:TDDFPT_Check_Energy 1.0217105 OK ( 47.40 sec) test06.inp:TDDFPT_Check_Osc_Strength 0.52845348 OK ( 47.40 sec) test07.inp:TDDFPT_Check_Energy 1.0179153 OK ( 34.84 sec) test07.inp:TDDFPT_Check_Osc_Strength 0.55939759 OK ( 34.84 sec) test08.inp - RUNTIME FAIL ( 17.78 sec) test09.inp:TDDFPT_Check_Energy 1.0137136 OK ( 72.26 sec) test09.inp:TDDFPT_Check_Osc_Strength 0.52916797 OK ( 72.26 sec) test10.inp:TDDFPT_Check_Energy 0.9970644 OK ( 42.04 sec) test10.inp:TDDFPT_Check_Osc_Strength 0.55025551 OK ( 42.04 sec) test11.inp:TDDFPT_Check_Energy 1.0554085 OK ( 39.49 sec) test11.inp:TDDFPT_Check_Osc_Strength 0.53703266 OK ( 39.49 sec) test12.inp:TDDFPT_Check_Energy 1.0505778 OK ( 28.13 sec) test12.inp:TDDFPT_Check_Osc_Strength 0.54042715 OK ( 28.13 sec) test13.inp:TDDFPT_Check_Energy 1.0554085 OK ( 22.87 sec) test13.inp:TDDFPT_Check_Osc_Strength 0.53703266 OK ( 22.87 sec) test14.inp:TDDFPT_Check_Energy 1.0505778 OK ( 15.77 sec) test14.inp:TDDFPT_Check_Osc_Strength 0.54042715 OK ( 15.77 sec) test15.inp:TDDFPT_Check_Energy 1.0923143 OK ( 31.57 sec) test15.inp:TDDFPT_Check_Osc_Strength 0.55908674 OK ( 31.57 sec) test16.inp:TDDFPT_Check_Energy 1.0636703 OK ( 25.06 sec) test16.inp:TDDFPT_Check_Osc_Strength 0.58252267 OK ( 25.06 sec) test17.inp:TDDFPT_Check_Energy 1.7066865 OK ( 16.25 sec) test17.inp:TDDFPT_Check_Osc_Strength 0.32934345 OK ( 16.25 sec) test18.inp:TDDFPT_Check_Energy 1.6966961 OK ( 20.22 sec) test18.inp:TDDFPT_Check_Osc_Strength 0.31946871 OK ( 20.22 sec) test19.inp:TDDFPT_Check_Energy 1.2103447 OK ( 21.61 sec) test19.inp:TDDFPT_Check_Osc_Strength 0.45307665 OK ( 21.61 sec) test20.inp:TDDFPT_Check_Energy 1.2098298 OK ( 15.83 sec) test20.inp:TDDFPT_Check_Osc_Strength 0.45704679 OK ( 15.83 sec) test21.inp:TDDFPT_Check_Energy 1.0552232 OK ( 24.45 sec) test21.inp:TDDFPT_Check_Osc_Strength 0.54227698 OK ( 24.45 sec) test22.inp:TDDFPT_Check_Energy 1.0913812 OK ( 28.60 sec) test22.inp:TDDFPT_Check_Osc_Strength 0.5837394 OK ( 28.60 sec) test23.inp:TDDFPT_Check_Energy 1.0929558 OK ( 20.87 sec) test23.inp:TDDFPT_Check_Osc_Strength 0.55800647 OK ( 20.87 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-tddfpt-4 (34 of 406) done in 1361.19 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-tddfpt-force-gapw h2o_f01.inp:TDDFPT_Check_Energy 0.13835636 OK ( 29.64 sec) h2o_f01.inp:TDDFPT_Check_Osc_Strength 0.038399016 OK ( 29.64 sec) h2o_f01_coulomb_only.inp:TDDFPT_Check_Energy 1.0112785 OK ( 18.99 sec) h2o_f01_coulomb_only.inp:TDDFPT_Check_Osc_Strength 0.50299789 OK ( 18.99 sec) h2o_f01_pbe_gapwxc.inp:TDDFPT_Check_Energy 0.13836098 OK ( 22.42 sec) h2o_f01_pbe_gapwxc.inp:TDDFPT_Check_Osc_Strength 0.03835623 OK ( 22.42 sec) h2o_f01_pbe.inp:TDDFPT_Check_Energy 0.14114963 OK ( 26.56 sec) h2o_f01_pbe.inp:TDDFPT_Check_Osc_Strength 0.037230401 OK ( 26.56 sec) h2o_f02_coulomb_only.inp:TDDFPT_Check_Energy 0.2020913 OK ( 18.37 sec) h2o_f02_coulomb_only.inp:TDDFPT_Check_Osc_Strength 0.23119518 OK ( 18.37 sec) h2o_t01.inp - OK ( 40.86 sec) h2o_t02.inp - OK ( 49.08 sec) h2o_t03.inp - OK ( 52.45 sec) h2o_t04.inp - OK ( 80.55 sec) h2o_t05.inp - OK ( 37.13 sec) h2o_t06.inp - OK ( 30.65 sec) h2o_t07.inp - OK ( 39.87 sec) h2o_t08.inp - OK ( 32.64 sec) h2o_t09.inp - OK ( 17.57 sec) h2o_t10.inp - OK ( 19.07 sec) h2o_t11.inp - OK ( 22.11 sec) h2o_t12.inp - OK ( 22.62 sec) bnt1.inp - OK ( 17.39 sec) bnt2.inp - OK ( 11.72 sec) bnt3.inp - OK ( 12.34 sec) ft1.inp - OK ( 37.91 sec) ft2.inp - OK ( 29.73 sec) ft3.inp - OK ( 25.91 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-tddfpt-force-gapw (35 of 406) done in 811.60 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/xTB/regtest-gfn0-d ch2o_t01.inp - OK ( 3.08 sec) ch2o_t02.inp - OK ( 0.47 sec) ch2o_t03.inp - OK ( 4.62 sec) ch2o_t04.inp - OK ( 2.35 sec) ch2o_t05.inp - OK ( 2.14 sec) ch2o_t06.inp - OK ( 4.03 sec) ch2o_t07.inp - OK ( 2.26 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/xTB/regtest-gfn0-d (36 of 406) done in 18.97 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/ATOM/regtest-1 Ac.inp -24338.79103 OK ( 0.13 sec) Ag.inp -5315.691187 OK ( 0.42 sec) Al.inp -242.8152325 OK ( 0.30 sec) Am.inp -30427.7928 OK ( 0.53 sec) Ar.inp -526.6944468 OK ( 0.22 sec) As.inp -2260.822277 OK ( 0.34 sec) At.inp -21838.16713 OK ( 0.10 sec) Au.inp -19017.20379 OK ( 0.22 sec) Ba.inp -8135.267023 OK ( 0.12 sec) Be.inp -12.02866675 OK ( 0.09 sec) Bi.inp -21538.49206 OK ( 0.61 sec) B.inp -24.64299612 OK ( 0.34 sec) Bk.inp -29092.10294 OK ( 0.29 sec) Br.inp -2573.230345 OK ( 0.07 sec) Ca.inp -36.62434872 OK ( 0.11 sec) Cd.inp -4755.162251 OK ( 0.06 sec) Ce.inp -7580.953296 OK ( 0.19 sec) Cf.inp -32945.089 OK ( 0.15 sec) C.inp -37.80045348 OK ( 0.30 sec) Cl.inp -12.014422 OK ( 0.11 sec) Cm.inp -32145.5875 OK ( 0.16 sec) Co.inp -1380.064009 OK ( 0.22 sec) Cr.inp -1048.280115 OK ( 0.25 sec) Cs.inp -7783.852859 OK ( 0.36 sec) Cu.inp -1660.94758 OK ( 0.43 sec) Dy.inp -12424.35925 OK ( 0.25 sec) Er.inp -13365.37635 OK ( 0.22 sec) Es.inp -28975.41815 OK ( 0.05 sec) Eu.inp -11038.90094 OK ( 0.28 sec) Fe.inp -1269.185907 OK ( 0.05 sec) F.inp -24.15593024 OK ( 0.09 sec) Fm.inp -31274.34582 OK ( 0.27 sec) Fr.inp -24256.5335 OK ( 0.26 sec) Ga.inp -141.3051365 OK ( 0.11 sec) Gd.inp -10382.68767 OK ( 0.15 sec) Ge.inp -2076.605271 OK ( 0.40 sec) He.inp -2.855160426 OK ( 0.07 sec) Hf.inp -14315.15786 OK ( 0.11 sec) Hg.inp -18489.96942 OK ( 0.53 sec) H.inp -0.4576486485 OK ( 0.06 sec) Ho.inp -12061.46364 OK ( 0.25 sec) I.inp -6277.337938 OK ( 0.05 sec) In.inp -5742.002592 OK ( 0.33 sec) Ir.inp -16809.39285 OK ( 0.40 sec) K.inp -599.8947678 OK ( 0.06 sec) Kr.inp -1202.23854 OK ( 0.11 sec) La.inp -8907.178393 OK ( 0.16 sec) Li.inp -7.448964316 OK ( 0.05 sec) Lr.inp -33560.76145 OK ( 0.18 sec) Lu.inp -13847.75484 OK ( 0.13 sec) Md.inp -32034.92039 OK ( 0.18 sec) Mg.inp -199.838236 OK ( 0.06 sec) Mn.inp -1148.426746 OK ( 0.22 sec) Mo.inp -7.280764062 OK ( 0.11 sec) Na.inp -162.1643619 OK ( 0.58 sec) Nb.inp -3788.706945 OK ( 0.16 sec) Nd.inp -9285.360557 OK ( 0.44 sec) Ne.inp -128.7412924 OK ( 0.44 sec) Ni.inp -1507.584369 OK ( 0.41 sec) N.inp -54.32439274 OK ( 0.14 sec) No.inp -32781.06299 OK ( 0.15 sec) Np.inp -26324.22702 OK ( 0.15 sec) O.inp -74.91645222 OK ( 0.10 sec) Os.inp -16293.59374 OK ( 0.21 sec) Pa.inp -25009.63765 OK ( 0.21 sec) Pb.inp -19523.62004 OK ( 0.39 sec) Pd.inp -4937.941494 OK ( 0.51 sec) P.inp -341.0254221 OK ( 0.77 sec) Pm.inp -9651.249736 OK ( 0.28 sec) Po.inp -20670.5023 OK ( 0.24 sec) Pr.inp -8895.9693 OK ( 0.14 sec) Pt.inp -16995.85582 OK ( 0.15 sec) Pu.inp -27028.45989 OK ( 0.50 sec) Ra.inp -14723.1044 OK ( 0.08 sec) Rb.inp -2936.319637 OK ( 0.29 sec) Re.inp -15779.78313 OK ( 0.14 sec) Rh.inp -4682.99153 OK ( 0.09 sec) Rn.inp -21819.77638 OK ( 0.41 sec) Ru.inp -4438.88236 OK ( 0.21 sec) Sb.inp -6310.230408 OK ( 0.21 sec) Sc.inp -758.6652874 OK ( 0.18 sec) Se.inp -2401.12096 OK ( 0.33 sec) Si.inp -289.360567 OK ( 0.25 sec) S.inp -398.0932977 OK ( 0.24 sec) Sm.inp -10038.12256 OK ( 0.41 sec) Sn.inp -6019.814832 OK ( 0.24 sec) Sr.inp -3129.388219 OK ( 0.20 sec) Ta.inp -14795.4749 OK ( 0.28 sec) Tb.inp -11229.64912 OK ( 0.17 sec) Tc.inp -4206.714144 OK ( 0.13 sec) Te.inp -6614.277191 OK ( 0.34 sec) Th.inp -24362.66531 OK ( 0.41 sec) Ti.inp -849.0698698 OK ( 0.29 sec) Tl.inp -18964.98039 OK ( 0.15 sec) Tm.inp -12943.67323 OK ( 0.42 sec) U.inp -25598.13038 OK ( 0.49 sec) V.inp -941.6606751 OK ( 0.11 sec) W.inp -15283.01803 OK ( 0.28 sec) Xe.inp -5307.534782 OK ( 0.17 sec) Yb.inp -13395.79405 OK ( 0.18 sec) Y.inp -3333.557346 OK ( 0.14 sec) Zn.inp -1699.535304 OK ( 0.09 sec) Zr.inp -3536.662608 OK ( 0.21 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/ATOM/regtest-1 (37 of 406) done in 24.41 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-gpw-4 H2O-5.inp -17.14546536 OK ( 7.19 sec) H2O-6.inp -17.14603642 OK ( 2.53 sec) H2-geo-1.inp -0.5853180852 OK ( 4.99 sec) H2-geo-2.inp -1.123652437 OK ( 10.27 sec) H2-geo-3.inp -1.123645498 OK ( 12.07 sec) H2-geo-4.inp -1.091085736 OK ( 38.48 sec) H2-geo-5.inp -1.151548651 OK ( 33.88 sec) Cu.inp -64.51883503 OK ( 16.82 sec) H2O-debug-1.inp -8.120845918 OK ( 16.34 sec) H2O-debug-2.inp -16.00183627 OK ( 11.97 sec) H2O-debug-3.inp -15.74262975 OK ( 6.46 sec) H2O-debug-4.inp -15.74262975 OK ( 6.33 sec) H2O-debug-5.inp -0.5351298661 OK ( 17.58 sec) H2O-debug-6.inp -0.5351259941 OK ( 27.02 sec) H2O-debug-7.inp -34.0112205 OK ( 19.74 sec) H2O-debug-8.inp -0.4829712308 OK ( 11.34 sec) C2H4-meta.inp -14.34745108 OK ( 13.00 sec) test-pdb.inp -115.7799696 OK ( 9.37 sec) H2O+SC.inp - OK ( 7.41 sec) spin_restraint.inp -4.638751145 OK ( 22.41 sec) H2O-meta_g.inp -17.16168354 OK ( 11.90 sec) H2O-meta_hydro.inp -77.65379786 OK ( 17.89 sec) H2O-7.inp -17.14737299 OK ( 4.75 sec) H2O_wavelet_free.inp -16.59417145 OK ( 2.33 sec) H2O_wavelet_free2.inp -16.58217277 OK ( 1.52 sec) H2O_wavelet_XY.inp -16.58705135 OK ( 3.97 sec) H2O_wavelet_XZ.inp -16.58705135 OK ( 1.52 sec) H2O_wavelet_YZ.inp -16.58705135 OK ( 3.63 sec) NO2-EFG-1.inp 0.289520635 OK ( 3.03 sec) H2O-8.inp -16.99998002 OK ( 1.14 sec) H2O-9.inp -17.16151289 OK ( 4.36 sec) H.inp -0.4034550831 OK ( 2.02 sec) basis_none_1.inp -17.10979009 OK ( 16.63 sec) basis_none_2.inp -17.1109803 OK ( 4.07 sec) cell-1.inp -21.04955836 OK ( 1.89 sec) cell-2.inp -21.04965587 OK ( 1.11 sec) He3_multi_ddapc.inp -7.583748827 OK ( 10.40 sec) N.inp -9.739199222 OK ( 16.87 sec) N_notfixedMM.inp -9.739199222 OK ( 17.90 sec) h2o-otdiag.inp -17.09951347 OK ( 20.28 sec) h2o-diag.inp -16.10105776 OK ( 0.74 sec) h2o-diag-sub.inp -17.10796281 OK ( 1.90 sec) h2o-otdiag-lsd.inp -12.43939517 OK ( 16.08 sec) H2O-extpot.inp -17.14000272 OK ( 5.26 sec) H-extpot.inp 0.3675831492 OK ( 0.92 sec) H2O-analytic_vee.inp -17.16508983 OK ( 4.15 sec) H2O-read_cube.inp -17.16506959 OK ( 4.10 sec) 2H2O_meta_welltemp.inp -34.16302155 OK ( 6.70 sec) ND3_meta_welltemp.inp -11.80921592 OK ( 2.29 sec) H2O-gapw.inp -17.13880432 OK ( 3.19 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-gpw-4 (38 of 406) done in 487.73 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-debug-5 h2o_dip12.inp 0.1975508922 OK ( 25.33 sec) h2o_dip13.inp 0.1490383186 OK ( 16.98 sec) h2o_dip13b.inp 0.1516718316 OK ( 20.29 sec) h2o_dip13c.inp 0.1686271948 OK ( 25.69 sec) h2o_dip14.inp 0.8157458225 OK ( 55.15 sec) h2o_dip15.inp 0.1769969798 OK ( 22.13 sec) h2o_dip15b.inp 0.1532607085 OK ( 28.94 sec) h2o_dip16.inp 0.1571280933 OK ( 15.67 sec) h2o_dip16b.inp 0.1312796511 OK ( 31.09 sec) h2o_dip17.inp 0.1057790503 OK ( 24.66 sec) h2o_dip18.inp 0.1642328389 OK ( 20.33 sec) h2o_dip19.inp 0.1320112225 OK ( 29.46 sec) h2o_dip20.inp 0.2606203972 OK ( 28.73 sec) h2o_dip21.inp 0.176823912 OK ( 25.79 sec) h2o_dip22.inp 0.1352091642 OK ( 27.55 sec) h2o_dip23.inp 0.2926687791 OK ( 26.28 sec) h2o_dip24.inp 0.1434141136 OK ( 26.98 sec) h2o_dip25.inp 0.1490383186 OK ( 18.80 sec) h2o_dip26.inp 0.8571829439 OK ( 42.53 sec) h2o_dip27.inp 0.8535842331 OK ( 32.99 sec) h2o_dip28.inp 0.8448106301 OK ( 33.34 sec) h2o_dip32.inp 0.7482232589 OK ( 24.31 sec) h2o_dip35.inp 0.1522249946 OK ( 14.81 sec) h2o_dip36.inp 0.1522250782 OK ( 24.44 sec) h2o_dip37.inp 0.1477315733 OK ( 19.03 sec) h2o_dip38.inp -0.1578915708 OK ( 40.54 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-debug-5 (39 of 406) done in 701.84 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/xTB/regtest-gfn0-m3 Mg4.inp -2.715983903 OK ( 1.32 sec) MgCl2.inp -9.392185995 OK ( 0.61 sec) MgF.inp -4.613693406 OK ( 1.22 sec) MgF2.inp -8.645705675 OK ( 1.18 sec) MgH2.inp -1.912928207 OK ( 0.52 sec) MnF2.inp -10.55941379 OK ( 0.12 sec) MnO.inp -5.860765651 OK ( 0.11 sec) MnO2.inp -9.256742514 OK ( 0.09 sec) MnO3F.inp -16.68435911 OK ( 1.78 sec) MnO4-.inp -17.54195827 OK ( 0.10 sec) MnS.inp -5.927588246 OK ( 0.50 sec) MoCO6.inp -34.62984594 OK ( 1.68 sec) MoF3.inp -13.93667354 OK ( 0.91 sec) MoH.inp -2.594110357 OK ( 0.75 sec) MoO2.inp -8.770567595 OK ( 0.09 sec) MoO3.inp -12.15282653 OK ( 0.09 sec) N2.inp -5.781576296 OK ( 0.34 sec) N2H2.inp -6.878742352 OK ( 1.20 sec) N2H4.inp -8.019588617 OK ( 1.21 sec) N4.inp -11.52978573 OK ( 0.07 sec) Na2O.inp -4.168355281 OK ( 0.09 sec) Na2S.inp -4.200485931 OK ( 0.08 sec) Na3N.inp -4.296003567 OK ( 0.08 sec) Na3P.inp -3.615997302 OK ( 0.07 sec) NaCl.inp -4.748895885 OK ( 0.59 sec) NaF.inp -4.410575606 OK ( 0.11 sec) NaH.inp -1.020505637 OK ( 0.58 sec) NbF3.inp -13.47945414 OK ( 0.07 sec) NbO.inp -5.016625981 OK ( 0.08 sec) NbO2.inp -8.318356431 OK ( 0.11 sec) NbO2F.inp -12.24306143 OK ( 0.11 sec) NF3.inp -14.42165224 OK ( 0.11 sec) NH3.inp -4.573559477 OK ( 0.85 sec) NH4F.inp -9.002414998 OK ( 0.12 sec) NiCl2.inp -12.54409984 OK ( 0.13 sec) NiCO4.inp -25.45727309 OK ( 0.12 sec) NiF2.inp -11.72439306 OK ( 0.14 sec) NiF3.inp -15.6461536 OK ( 0.11 sec) NiO.inp -7.111157404 OK ( 0.11 sec) NiS.inp -7.175456346 OK ( 0.11 sec) OF2.inp -10.87932702 OK ( 0.10 sec) OsCO5.inp -30.07986306 OK ( 0.14 sec) OsO2.inp -9.598556425 OK ( 0.11 sec) OsO3.inp -12.96206395 OK ( 0.13 sec) OsO4.inp -16.31898419 OK ( 0.12 sec) OsOF5.inp -26.04980911 OK ( 0.11 sec) P2.inp -4.742227328 OK ( 0.13 sec) PbF3.inp -13.99270027 OK ( 0.11 sec) PbH4.inp -4.711782629 OK ( 0.10 sec) PbO.inp -5.619868994 OK ( 0.13 sec) PbO2.inp -8.79035177 OK ( 0.10 sec) PdCO4.inp -25.57081422 OK ( 0.09 sec) PdF.inp -7.938379429 OK ( 0.08 sec) PdO2.inp -10.44545656 OK ( 0.11 sec) PF3.inp -14.04568251 OK ( 0.09 sec) PF5.inp -21.83858772 OK ( 1.31 sec) PH3.inp -4.100332254 OK ( 0.89 sec) PLi3.inp -3.486077 OK ( 0.15 sec) PtCO4.inp -25.71682795 OK ( 0.11 sec) PtO.inp -7.355280342 OK ( 0.08 sec) PtO2.inp -10.64484082 OK ( 0.09 sec) RbF.inp -4.351287738 OK ( 0.09 sec) RbH.inp -1.004375511 OK ( 0.10 sec) RbO.inp -3.628295806 OK ( 0.10 sec) ReH.inp -3.282312806 OK ( 0.12 sec) ReO.inp -6.026263145 OK ( 0.10 sec) ReO2.inp -9.393111544 OK ( 0.11 sec) ReO3.inp -12.73387315 OK ( 0.09 sec) ReO3F.inp -16.77291174 OK ( 0.10 sec) RhF.inp -7.650334799 OK ( 0.08 sec) RhF4.inp -19.36967113 OK ( 0.10 sec) RhF6.inp -27.25185138 OK ( 0.11 sec) RhO.inp -6.979141996 OK ( 0.10 sec) RuCO5.inp -30.29811076 OK ( 0.09 sec) RuF.inp -7.062978907 OK ( 0.10 sec) RuO.inp -6.424292147 OK ( 0.14 sec) RuO2.inp -9.841781632 OK ( 0.10 sec) RuO4.inp -16.44658402 OK ( 0.10 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/xTB/regtest-gfn0-m3 (40 of 406) done in 23.74 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/xTB/regtest-gfn0-m1 Ag2.inp -8.631263715 OK ( 0.64 sec) AgCl.inp -8.656105615 OK ( 0.10 sec) Al2O3.inp -12.29539878 OK ( 1.67 sec) Al2S3.inp -12.5374185 OK ( 1.12 sec) AlCl3.inp -14.2835809 OK ( 0.11 sec) AlF3.inp -13.06788596 OK ( 0.82 sec) AlH3.inp -3.106412075 OK ( 0.73 sec) AlN.inp -4.141534847 OK ( 0.93 sec) As4.inp -9.880813017 OK ( 0.11 sec) As4S4.inp -22.87205746 OK ( 0.17 sec) AsCl3.inp -15.43580398 OK ( 0.11 sec) AsCl6-.inp -29.81804828 OK ( 0.12 sec) AsH3.inp -4.126678762 OK ( 0.15 sec) Au2.inp -9.655921646 OK ( 0.15 sec) Au3-.inp -16.0688074 OK ( 0.60 sec) AuCl.inp -9.158110105 OK ( 0.14 sec) AuCl3.inp -17.72438631 OK ( 0.11 sec) B2H6.inp -5.980523221 OK ( 1.34 sec) B3N3H6.inp -16.38964391 OK ( 2.34 sec) B4H4.inp -7.188707801 OK ( 1.41 sec) BaF.inp -4.43964478 OK ( 0.68 sec) BaF2.inp -8.500688056 OK ( 1.36 sec) BaH2.inp -1.779303536 OK ( 0.66 sec) BaO.inp -3.948400164 OK ( 0.12 sec) BaS.inp -4.014587342 OK ( 0.08 sec) Be2F4.inp -17.35783996 OK ( 0.09 sec) Be2H4.inp -4.020034711 OK ( 1.33 sec) Be4.inp -3.044968672 OK ( 0.11 sec) BeC2H6.inp -8.345348532 OK ( 0.11 sec) BeF2O2H4.inp -17.40541152 OK ( 1.62 sec) BeH2.inp -1.982493715 OK ( 0.77 sec) BeS.inp -4.064521786 OK ( 0.11 sec) BF3.inp -13.08398342 OK ( 0.11 sec) BH3.inp -2.991981911 OK ( 0.77 sec) BH3CO.inp -8.393510447 OK ( 1.38 sec) BH3NH3.inp -7.612903827 OK ( 0.08 sec) BiCl6-.inp -29.88025576 OK ( 1.07 sec) BiF.inp -6.319637756 OK ( 0.20 sec) BiF3.inp -14.22808929 OK ( 0.07 sec) BiH3.inp -4.310727187 OK ( 0.08 sec) BiO2.inp -8.976030369 OK ( 0.40 sec) Br2.inp -7.305471219 OK ( 0.10 sec) BrCl.inp -7.933305517 OK ( 0.09 sec) BrO4-.inp -18.1438955 OK ( 2.04 sec) C2H2.inp -5.277118305 OK ( 0.91 sec) C2H3N.inp -8.708577737 OK ( 0.10 sec) C2H4.inp -6.423890202 OK ( 0.09 sec) C2H6.inp -7.582009082 OK ( 0.08 sec) C4H4.inp -10.46894372 OK ( 0.08 sec) C6H6.inp -15.95636304 OK ( 0.11 sec) CaCl2.inp -9.385169245 OK ( 0.15 sec) CaF2.inp -8.491955648 OK ( 0.11 sec) CaH2.inp -1.807855056 OK ( 0.11 sec) CdF2.inp -8.668661447 OK ( 0.15 sec) CdMe2.inp -8.400756962 OK ( 0.14 sec) CF4.inp -17.58734142 OK ( 0.12 sec) CH2O.inp -6.465899467 OK ( 0.13 sec) CH2O2.inp -9.656800664 OK ( 0.12 sec) CH3N.inp -6.689209711 OK ( 1.21 sec) CH3OH.inp -7.59482975 OK ( 0.12 sec) CH4.inp -4.357850871 OK ( 0.11 sec) Cl2.inp -8.551100291 OK ( 0.10 sec) ClF.inp -8.095206533 OK ( 0.11 sec) ClF3.inp -15.7987664 OK ( 0.12 sec) CO.inp -5.345596051 OK ( 0.10 sec) CO2.inp -8.690387504 OK ( 0.09 sec) CoCl3.inp -16.59410031 OK ( 0.09 sec) CoF2.inp -11.54744324 OK ( 0.09 sec) CoF3.inp -15.40794823 OK ( 0.10 sec) CrCl3.inp -15.13271028 OK ( 0.11 sec) CrCO6.inp -34.5761695 OK ( 0.54 sec) CrF3.inp -14.00451624 OK ( 0.10 sec) CrO3.inp -12.14640481 OK ( 0.10 sec) CS2.inp -8.592940346 OK ( 1.62 sec) CsF.inp -4.419960884 OK ( 0.09 sec) CsH.inp -1.063894629 OK ( 0.70 sec) CsO.inp -3.73767445 OK ( 0.13 sec) Cu2.inp -9.04996647 OK ( 0.11 sec) Cu2O.inp -12.32438778 OK ( 0.15 sec) Cu2S.inp -12.4221824 OK ( 0.11 sec) CuCl.inp -8.869718148 OK ( 0.14 sec) CuCN.inp -9.578391375 OK ( 0.17 sec) CuF.inp -8.449431919 OK ( 0.08 sec) CuH.inp -5.132478991 OK ( 0.76 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/xTB/regtest-gfn0-m1 (41 of 406) done in 35.83 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/xTB/regtest-gfn0-m2 F2.inp -7.632635018 OK ( 0.38 sec) FeCO5.inp -30.21332664 OK ( 2.50 sec) FeF2.inp -10.8998279 OK ( 1.23 sec) FeF3.inp -14.93281772 OK ( 1.00 sec) FeO.inp -6.353508318 OK ( 0.96 sec) Ferrocen.inp -29.90096908 OK ( 1.93 sec) GaCl.inp -5.511320847 OK ( 0.40 sec) GaCl3.inp -14.19720564 OK ( 0.42 sec) GaF.inp -5.104905001 OK ( 0.07 sec) GaF2.inp -8.993759412 OK ( 0.11 sec) GaH3.inp -2.972103902 OK ( 0.84 sec) GaO.inp -4.420472481 OK ( 0.13 sec) GeCl4.inp -19.3069569 OK ( 0.12 sec) GeF3.inp -13.61805273 OK ( 0.13 sec) GeF4.inp -17.5502147 OK ( 2.24 sec) GeH4.inp -4.345057439 OK ( 0.69 sec) GeO.inp -5.249916206 OK ( 0.11 sec) GeO2.inp -8.469995747 OK ( 0.11 sec) H2.inp -1.150083293 OK ( 0.43 sec) H2CO3.inp -13.04513493 OK ( 1.50 sec) H2O.inp -4.365738496 OK ( 0.66 sec) H2O2.inp -7.564973739 OK ( 1.40 sec) H2SO4.inp -17.37065108 OK ( 2.95 sec) H3PO4.inp -17.16479871 OK ( 2.85 sec) HBr.inp -4.210688744 OK ( 1.01 sec) HCBr3.inp -13.60199938 OK ( 0.85 sec) HCl.inp -4.842721013 OK ( 0.33 sec) HCN.inp -5.576306015 OK ( 1.15 sec) HCP.inp -5.004362846 OK ( 0.63 sec) HF.inp -4.418713621 OK ( 0.57 sec) HfF.inp -5.421926257 OK ( 0.08 sec) HfF3.inp -13.58764143 OK ( 0.11 sec) HfO.inp -4.808601009 OK ( 0.12 sec) HfO2.inp -8.203605108 OK ( 0.08 sec) Hg2Cl2.inp -10.41691958 OK ( 1.66 sec) HgF2.inp -8.640637525 OK ( 0.09 sec) HgMe2.inp -8.408637383 OK ( 1.27 sec) HNC.inp -5.55091594 OK ( 0.17 sec) HNO.inp -6.65546885 OK ( 0.10 sec) HNO2.inp -9.952371505 OK ( 1.07 sec) HNO3.inp -13.23462329 OK ( 1.36 sec) HSH.inp -4.370927596 OK ( 0.66 sec) HSSH.inp -7.628180053 OK ( 1.47 sec) I2.inp -7.030125855 OK ( 0.09 sec) ICl.inp -7.796551323 OK ( 0.08 sec) IH.inp -4.068709464 OK ( 0.09 sec) InCl.inp -5.623225027 OK ( 0.08 sec) InCl3.inp -14.23500389 OK ( 0.10 sec) InH.inp -1.86862794 OK ( 0.09 sec) InH3.inp -2.987994043 OK ( 0.09 sec) InO.inp -4.489317756 OK ( 0.11 sec) IO4-.inp -17.97216477 OK ( 0.09 sec) IrF6.inp -27.27466199 OK ( 0.10 sec) K2S.inp -4.187998134 OK ( 0.08 sec) K3P.inp -3.495781175 OK ( 0.07 sec) KBr.inp -4.126324824 OK ( 0.55 sec) KCl.inp -4.740300823 OK ( 0.08 sec) KF.inp -4.358522443 OK ( 0.09 sec) KH.inp -1.021189465 OK ( 0.29 sec) KI.inp -3.988171031 OK ( 0.07 sec) Li2.inp -0.6815922908 OK ( 0.06 sec) Li2O.inp -4.100563703 OK ( 0.07 sec) Li4C4H12.inp -16.78230316 OK ( 0.09 sec) Li4Cl4.inp -18.91826584 OK ( 0.08 sec) Li4H4.inp -4.261695094 OK ( 0.09 sec) Li8.inp -3.34760755 OK ( 0.08 sec) LiBH4.inp -4.039030652 OK ( 1.24 sec) LiCl.inp -4.72398896 OK ( 0.13 sec) LiF.inp -4.384140977 OK ( 0.11 sec) LiH.inp -0.9940179145 OK ( 0.10 sec) LiSLi.inp -4.152473589 OK ( 0.11 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/xTB/regtest-gfn0-m2 (42 of 406) done in 40.28 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/xTB/regtest-gfn0-m4 S2.inp -6.461355444 OK ( 0.55 sec) S5.inp -16.27446853 OK ( 0.83 sec) SbCl6-.inp -29.94137833 OK ( 0.08 sec) SbF.inp -6.379006322 OK ( 0.98 sec) SbF3.inp -14.27170662 OK ( 0.85 sec) SbH3.inp -4.311311563 OK ( 0.75 sec) SbO2.inp -9.012729854 OK ( 1.06 sec) ScCl3.inp -14.14482158 OK ( 0.12 sec) ScF3.inp -12.9695743 OK ( 0.10 sec) ScH3.inp -3.007556259 OK ( 0.13 sec) ScO.inp -4.374475829 OK ( 0.12 sec) Se8.inp -26.18477064 OK ( 0.19 sec) SeH2.inp -4.339622909 OK ( 0.69 sec) SeO.inp -6.446075974 OK ( 0.08 sec) SeO2.inp -9.723109944 OK ( 0.16 sec) SF2.inp -10.90552871 OK ( 0.11 sec) SF4.inp -18.66519814 OK ( 1.93 sec) SF6.inp -26.38166868 OK ( 1.60 sec) SiCl4.inp -19.0830335 OK ( 0.10 sec) SiF4.inp -17.36211137 OK ( 0.09 sec) SiH4.inp -4.095031344 OK ( 0.68 sec) SiO2.inp -8.284352192 OK ( 0.09 sec) SiS2.inp -8.371990036 OK ( 0.62 sec) SnF3.inp -13.93960795 OK ( 0.15 sec) SnH4.inp -4.676043058 OK ( 0.14 sec) SnO.inp -5.572611669 OK ( 0.12 sec) SnO2.inp -8.759791868 OK ( 0.17 sec) SrF.inp -4.458069909 OK ( 0.09 sec) SrF2.inp -8.500002816 OK ( 0.08 sec) SrH2.inp -1.782507741 OK ( 0.10 sec) SrO.inp -3.941307304 OK ( 0.10 sec) SrS.inp -4.010532015 OK ( 0.09 sec) TaF.inp -5.709030875 OK ( 0.12 sec) TaF3.inp -13.60116457 OK ( 0.09 sec) TaO2F.inp -12.29335022 OK ( 0.08 sec) Tc2O7.inp -28.52672408 OK ( 0.63 sec) TcO.inp -5.891748033 OK ( 0.14 sec) TcO3F.inp -16.55213878 OK ( 0.13 sec) TeF3.inp -14.68730354 OK ( 0.10 sec) TeH2.inp -4.262667262 OK ( 0.11 sec) TeO.inp -6.30446823 OK ( 0.09 sec) TeO2.inp -9.559796494 OK ( 0.11 sec) TiCl4.inp -18.96727086 OK ( 0.12 sec) TiCO4.inp -23.06285992 OK ( 0.12 sec) TiF3.inp -13.48535363 OK ( 0.13 sec) TiF4.inp -17.50181446 OK ( 0.11 sec) TiH4.inp -4.039361046 OK ( 0.08 sec) TiO.inp -4.766038462 OK ( 0.08 sec) TiO2.inp -8.196609444 OK ( 0.11 sec) TiS2.inp -8.278087397 OK ( 0.16 sec) TlCl.inp -6.197776656 OK ( 0.63 sec) TlCl3.inp -14.73857272 OK ( 1.87 sec) TlH.inp -2.412520135 OK ( 0.59 sec) TlH3.inp -3.477675459 OK ( 0.79 sec) TlO.inp -5.05567113 OK ( 0.36 sec) VH5.inp -4.723625919 OK ( 0.74 sec) VO.inp -5.02348527 OK ( 0.09 sec) VOF3.inp -16.91659417 OK ( 0.09 sec) WCO6.inp -34.89602029 OK ( 0.16 sec) WF3.inp -14.2231714 OK ( 0.11 sec) WH.inp -2.875185233 OK ( 0.87 sec) WO.inp -5.716593969 OK ( 0.11 sec) WO2.inp -9.083343814 OK ( 0.11 sec) WO3.inp -12.47595054 OK ( 0.08 sec) XeF2.inp -11.66165246 OK ( 0.09 sec) XeF4.inp -19.41968132 OK ( 0.08 sec) XeOF4.inp -22.69838737 OK ( 1.15 sec) YF.inp -5.086907324 OK ( 0.10 sec) YF3.inp -12.98296312 OK ( 0.10 sec) YO.inp -4.448124159 OK ( 0.12 sec) ZnCl2.inp -9.468954219 OK ( 1.99 sec) ZnF2.inp -8.664635271 OK ( 0.51 sec) ZnH2.inp -2.045940206 OK ( 0.71 sec) ZnMe2.inp -8.387596065 OK ( 1.55 sec) ZrF.inp -5.413869626 OK ( 0.13 sec) ZrF3.inp -13.51472072 OK ( 0.17 sec) ZrO.inp -4.814646247 OK ( 0.11 sec) ZrO2.inp -8.204712147 OK ( 0.13 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/xTB/regtest-gfn0-m4 (43 of 406) done in 28.96 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-tddfpt-force-3 h2o_f21.inp -17.18917903 OK ( 55.17 sec) h2o_f22.inp -17.20665852 OK ( 45.15 sec) h2o_f23.inp -16.71305486 OK ( 88.21 sec) h2o_f24.inp -17.20659625 OK ( 79.46 sec) h2o_f26.inp -16.75786294 OK ( 57.68 sec) h2o_f27.inp -16.75663935 OK ( 88.23 sec) h2o_f28.inp -16.74272726 OK ( 38.96 sec) h2o_f29.inp -17.20900691 OK ( 27.68 sec) h2o_f30.inp -17.20340628 OK ( 53.76 sec) h2o_f31.inp -17.21362922 OK ( 40.19 sec) h2o_f32.inp -17.21067863 OK ( 34.73 sec) h2o_f33.inp -16.75717078 OK ( 53.43 sec) h2o_f34.inp -16.75710416 OK ( 42.08 sec) h2o_f35.inp -16.75717078 OK ( 37.70 sec) h2o_f36.inp -16.6827279 OK ( 49.62 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-tddfpt-force-3 (44 of 406) done in 792.06 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/Fist/regtest-7-1 uo2_shell_nve.inp -118.5207986 OK ( 1.61 sec) uo2_shell_nve_r.inp -118.5271868 OK ( 1.29 sec) uo2_shell_nvt.inp -118.4916179 OK ( 1.21 sec) uo2_shell_nvt_res.inp -118.4522337 OK ( 1.72 sec) uo2_shell_nvt_res_2.inp -118.4563662 OK ( 1.89 sec) uo2_shell_npti_b.inp -118.4746018 OK ( 1.53 sec) uo2_shell_npti.inp -118.4799803 OK ( 1.46 sec) uo2_shell_npt300.inp -118.4805435 OK ( 1.53 sec) uo2_shell_npt_msd.inp -118.5007665 OK ( 0.15 sec) uo2_nvt-1.inp -14.81870643 OK ( 0.69 sec) uo2_nvt.inp -14.81239534 OK ( 0.45 sec) uo2_nvt_0.inp -0.400382176 OK ( 0.69 sec) uo2_nvt_1.inp -7.090952132 OK ( 0.30 sec) uo2_nvt_2.inp -7.086975166 OK ( 0.76 sec) uo2_nvt_3.inp -7.079331274 OK ( 0.61 sec) uo2_nvt_4.inp -7.083256549 OK ( 0.60 sec) uo2_shell_nvt_shnose.inp -118.4908395 OK ( 1.46 sec) uo2_shell_nvt_shnose_r.inp -118.4569796 OK ( 1.33 sec) uo2_shell_nvt_shnose_b.inp -118.4801594 OK ( 1.56 sec) uo2_shell_nvt_shnose_c.inp -118.4826098 OK ( 1.60 sec) uo2_shell_nvt_shnosemass.inp -118.4801594 OK ( 1.91 sec) uo2_shell_nvt_shnosemass_r.inp -118.4393371 OK ( 2.15 sec) uo2_shell_nve_shnose.inp -118.4865997 OK ( 2.93 sec) uo2_shell_nvt_tkind.inp -118.4916179 OK ( 1.81 sec) uo2_shell_nvt_tkind_1.inp -118.4916179 OK ( 1.74 sec) uo2_shell_nvt_shCSVR.inp -118.475372 OK ( 1.64 sec) uo2_shell_nvt_shCSVR_NOSE.inp -118.4908395 OK ( 1.87 sec) uo2_shell_nvt_shCSVR_R.inp -118.4341293 OK ( 1.77 sec) uo2_shell_npe_1.inp -118.5204831 OK ( 1.98 sec) uo2_shell_npe_2.inp -118.4831922 OK ( 1.87 sec) uo2_shell_npe_2res.inp -118.447611 OK ( 2.29 sec) uo2_shell_npe_3.inp -118.5126748 OK ( 1.98 sec) uo2_shell_npe_4.inp -118.5129457 OK ( 2.06 sec) uo2_shell_npe_5.inp -118.4817555 OK ( 2.19 sec) uo2_shell_npe_6.inp -118.4832738 OK ( 2.15 sec) uo2_shell_nve_vdt.inp -118.5287147 OK ( 4.78 sec) uo2_shell_nve_vdt_r.inp -118.5253194 OK ( 4.43 sec) uo2_shell_npt_vdt.inp -118.2649701 OK ( 4.45 sec) uo2_shell_npt_vdt_2.inp -117.9980803 OK ( 4.65 sec) uo2_shell_nve_dsc.inp -117.6743976 OK ( 3.65 sec) uo2_shell_npt_dsc.inp -118.0682365 OK ( 6.62 sec) uo2_shell_nve_zbl.inp -118.4823043 OK ( 2.65 sec) uo2_shell_nve_cascade.inp -118.4976939 OK ( 2.43 sec) UO2-4x4x4-core-forces.inp 3.178972e-12 OK ( 1.18 sec) UO2-4x4x4-core-shell-debug.inp 2.369906e-06 OK ( 1.71 sec) UO2-4x4x4-shell-forces.inp 5.548306e-12 OK ( 1.08 sec) UO2-4x4x4-autofit.inp -948.2409502 OK ( 1.37 sec) UO2-2x2x2-conn_user.inp 1 OK ( 0.48 sec) UO2-2x2x2-conn_user_nvt.inp -77.45103639 OK ( 0.56 sec) UO2-2x2x2-coord-0.inp -77.46109647 OK ( 0.18 sec) UO2-2x2x2-coord-1.inp -77.46109647 OK ( 0.19 sec) UO2-2x2x2-coord-2.inp -77.46109647 OK ( 0.22 sec) UO2-2x2x2-coord-3.inp -77.46109647 OK ( 0.24 sec) UO2-2x2x2-coord-scaled-1.inp -77.46109648 OK ( 0.21 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/Fist/regtest-7-1 (45 of 406) done in 93.83 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-hfx H2O-hfx-1.inp -75.88215405 OK ( 3.39 sec) H2O-hfx-2.inp -75.88215405 OK ( 2.32 sec) H2O-hfx-3.inp -75.9481666 OK ( 2.91 sec) CH-hfx-md.inp -38.26470346 OK ( 12.88 sec) CH-hfx-md-2.inp -38.26470346 OK ( 9.42 sec) H2O_pw.inp -3.790936332 OK ( 7.90 sec) H2O_pw_a.inp -3.859607725 OK ( 7.35 sec) H2O_pw_b.inp -1.922514227 OK ( 6.25 sec) 4H2O-disk.inp -303.0074786 OK ( 14.12 sec) 4H2O-mix-disk-ram.inp -303.0074786 OK ( 6.17 sec) 4H2O-mix-disk-ram-on-the-fly.inp -303.0074786 OK ( 13.27 sec) H2-hfx-rtp.inp -0.7669353208 OK ( 8.76 sec) H2-hfx-emd.inp -0.7669356591 OK ( 10.12 sec) H2O-hfx-emd.inp -16.87592804 OK ( 38.71 sec) H2O-hfx-emd-restart.inp -16.87592804 OK ( 13.13 sec) H2O-hfx-emd-ngs.inp -15.85810933 OK ( 14.26 sec) H2O-hfx-atprop.inp -16.95511513 OK ( 3.18 sec) H2O-hfx-ls-emd.inp -16.83980279 OK ( 29.42 sec) H2O-hfx-ls-rtp.inp -16.83980778 OK ( 18.52 sec) H2O-hfx-ls-rtp-bch.inp -16.83980778 OK ( 15.68 sec) H2O-hfx-ls-emd-bch.inp -16.8398024 OK ( 22.55 sec) H2O-hfx-ls-emd-ngs.inp -16.78607911 OK ( 34.54 sec) H2-full.inp -8.522369091 OK ( 4.57 sec) H2-ADMM-full.inp -8.855712553 OK ( 5.30 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-hfx (46 of 406) done in 304.73 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-rtp-5 H2O-dens-pulse-1.inp -17.16754063 OK ( 12.09 sec) H2O-dens-pulse-2.inp -17.17094396 OK ( 6.19 sec) H2O-dens-pulse-3.inp -17.17097877 OK ( 5.49 sec) H2O-dens-pulse-4.inp -17.17778822 OK ( 5.16 sec) H2O-dens-pulse-5.inp -17.16699565 OK ( 4.84 sec) H2O-uks-dens-pulse-1.inp -17.16754063 OK ( 9.42 sec) H2O-uks-dens-pulse-2.inp -17.17094397 OK ( 10.65 sec) H2O-uks-dens-pulse-3.inp -17.17097877 OK ( 11.53 sec) H2O-uks-dens-pulse-4.inp -17.17778822 OK ( 10.68 sec) H2O-uks-dens-pulse-5.inp -17.16699568 OK ( 10.48 sec) H2O-charged-dens-pulse-1.inp -16.80277137 OK ( 14.14 sec) H2O-charged-dens-pulse-2.inp -16.80344506 OK ( 12.14 sec) H2O-charged-dens-pulse-3.inp -16.80402085 OK ( 10.58 sec) H2O-charged-dens-pulse-4.inp - RUNTIME FAIL ( 2.34 sec) H2O-charged-dens-pulse-5.inp -16.80215385 OK ( 17.42 sec) H2O-wfn-mix-dens-pulse-1.inp -16.80397943 OK ( 72.94 sec) H2O-mom-dens-pulse-1.inp -16.77310344 OK ( 30.95 sec) H2O-periodic-dens-pulse-1.inp -17.17071489 OK ( 12.47 sec) H2O-periodic-dens-pulse-2.inp -17.16724674 OK ( 13.53 sec) si8-smearing-rtp-dens.inp -31.02204084 OK ( 20.66 sec) si8-smearing-rtp-dens-pulse-1.inp -30.97736204 OK ( 18.89 sec) H2O-dens-restart.inp -17.17842705 OK ( 3.48 sec) H2O-uks-dens-restart.inp -17.17842705 OK ( 4.72 sec) H2O-charged-dens-restart.inp -16.81087707 OK ( 5.19 sec) H2O-periodic-dens-restart.inp -17.17819966 OK ( 5.30 sec) si8-smearing-rtp-dens-restart.inp -31.00986804 OK ( 8.03 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-rtp-5 (47 of 406) done in 339.31 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/Fist/regtest-opt geo_opt_bfgs.inp -35.28242207 OK ( 1.98 sec) geo_opt_cg_2pnt.inp -35.28242212 OK ( 0.84 sec) geo_opt_cg_fit.inp -35.28242213 OK ( 2.13 sec) geo_opt_cg_gold.inp -35.28242213 OK ( 1.77 sec) geo_opt_lbfgs.inp -35.28242213 OK ( 0.35 sec) cell_opt_direct_bfgs.inp -35.64408421 OK ( 4.09 sec) cell_opt_direct_cg_2pnt.inp -35.64408421 OK ( 2.21 sec) cell_opt_direct_cg_gold.inp -35.6440842 OK ( 5.48 sec) cell_opt_direct_lbfgs.inp -35.6440842 OK ( 0.68 sec) cs_geo_opt_bfgs.inp -34.16577569 OK ( 2.42 sec) cs_geo_opt_cg_2pnt.inp -34.16577586 OK ( 1.12 sec) cs_geo_opt_cg_fit.inp -34.16577584 OK ( 4.02 sec) cs_geo_opt_cg_gold.inp -34.16577584 OK ( 2.42 sec) cs_geo_opt_lbfgs.inp -34.16577567 OK ( 0.43 sec) cs_cell_opt_direct_bfgs.inp -34.18739587 OK ( 3.81 sec) cs_cell_opt_direct_cg_2pnt.inp -34.18739587 OK ( 1.49 sec) cs_cell_opt_direct_cg_gold.inp -34.18739587 OK ( 7.09 sec) cs_cell_opt_direct_lbfgs.inp -34.18739587 OK ( 0.63 sec) mc_cs_geo_opt_lbfgs.inp -136.6631049 OK ( 0.95 sec) cell_sym_cubic.inp -129.1224791 OK ( 4.20 sec) cell_sym_hexagonal_gamma_120.inp -129.0520653 OK ( 4.13 sec) cell_sym_hexagonal_gamma_60.inp -129.0520653 OK ( 3.91 sec) cell_sym_hexagonal.inp -129.0520653 OK ( 4.11 sec) cell_sym_monoclinic.inp -129.2863703 OK ( 3.99 sec) cell_sym_monoclinic_gamma_ab.inp -129.2369267 OK ( 3.91 sec) cell_sym_none.inp -129.2863703 OK ( 4.39 sec) cell_sym_orthorhombic.inp -129.2863695 OK ( 3.42 sec) cell_sym_rhombohedral.inp -129.0343711 OK ( 2.95 sec) cell_sym_tetragonal_ab.inp -129.2369243 OK ( 3.18 sec) cell_sym_tetragonal_ac.inp -129.2219513 OK ( 2.92 sec) cell_sym_tetragonal_bc.inp -129.1231861 OK ( 2.66 sec) cell_sym_tetragonal.inp -129.2369243 OK ( 3.11 sec) cell_sym_triclinic.inp -129.2863702 OK ( 3.61 sec) cell_opt_constraint_none.inp -1210.562919 OK ( 2.61 sec) cell_opt_constraint_xy.inp -1210.460826 OK ( 1.83 sec) cell_opt_constraint_z.inp -1210.524637 OK ( 1.63 sec) cell_opt_keep_volume.inp -16.1363383 OK ( 5.95 sec) cell_opt_keep_volume_symmetry.inp -16.1363383 OK ( 6.56 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/Fist/regtest-opt (48 of 406) done in 112.99 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-debug-7 ch2o_gapw_t1.inp 48.32217358 OK ( 30.34 sec) ch2o_gapw_t2.inp 52.30346377 OK ( 34.59 sec) ch2o_gapw_t3.inp 51.40199092 OK ( 37.39 sec) ch2o_gapw_t4.inp 50.96235797 OK ( 53.01 sec) h2o_gapw_t5.inp 10.73255914 OK ( 24.49 sec) h2o_gapw_t6.inp 15.47954145 OK ( 31.38 sec) h2o_gapw_t7.inp 9.9903399 OK ( 80.05 sec) ch2o_gapw_xc_t1.inp 53.13445204 OK ( 66.88 sec) ch2o_gapw_xc_t2.inp 52.29886983 OK ( 52.38 sec) ch2o_gapw_xc_t3.inp 51.39783083 OK ( 44.17 sec) ch2o_gapw_xc_t4.inp 50.95886486 OK ( 37.38 sec) h2o_gapw_xc_t5.inp 10.80043069 OK ( 17.77 sec) h2o_gapw_xc_t6.inp 9.937815345 OK ( 67.39 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-debug-7 (49 of 406) done in 577.22 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-as-1 h2_gapw_2-2.inp:E_total -1.127034819 OK ( 6.08 sec) h2_gapw_2-2.inp:M092 4.08763868 OK ( 6.08 sec) h2_gapw_2-3.inp:E_total -1.127034819 OK ( 3.72 sec) h2_gapw_2-3.inp:M092 6.34131299 OK ( 3.72 sec) h2_gapw_2-4.inp:E_total -1.127034819 OK ( 3.48 sec) h2_gapw_2-4.inp:M092 10.57998079 OK ( 3.48 sec) h2_gapw_pp_2-2.inp:E_total -1.126093432 OK ( 3.00 sec) h2_gapw_pp_2-2.inp:M092 4.08440576 OK ( 3.00 sec) h2_gapw_pp_2-3.inp:E_total -1.126093432 OK ( 3.53 sec) h2_gapw_pp_2-3.inp:M092 6.33491632 OK ( 3.53 sec) h2_gapw_pp_2-4.inp:E_total -1.126093432 OK ( 3.67 sec) h2_gapw_pp_2-4.inp:M092 10.58498318 OK ( 3.67 sec) h2_gpw_pp_2-2.inp:E_total -1.12622646 OK ( 2.86 sec) h2_gpw_pp_2-2.inp:M092 4.08481738 OK ( 2.86 sec) h2_gpw_pp_2-3.inp:E_total -1.12622646 OK ( 2.83 sec) h2_gpw_pp_2-3.inp:M092 6.33543946 OK ( 2.83 sec) h2_gpw_pp_2-4.inp:E_total -1.12622646 OK ( 3.31 sec) h2_gpw_pp_2-4.inp:M092 10.58533205 OK ( 3.31 sec) h2o_gapw_2-2.inp:E_total -76.01197041 OK ( 8.84 sec) h2o_gapw_2-2.inp:M092 77.48403318 OK ( 8.84 sec) h2o_gpw_pade_gamma_kpoints.inp:E_total -17.15466408 OK ( 6.90 sec) h2o_gpw_pade_gamma_kpoints.inp:M092 28.21163259 OK ( 6.90 sec) ch2_gapw_2-3.inp:E_total -38.91914381 OK ( 8.53 sec) ch2_gapw_2-3.inp:M092 50.38752327 OK ( 8.53 sec) ch2_gapw_pp_2-3.inp:E_total -6.516462275 OK ( 10.21 sec) ch2_gapw_pp_2-3.inp:M092 17.95445523 OK ( 10.21 sec) ch2_gpw_pp_2-3.inp:E_total -6.516829326 OK ( 7.53 sec) ch2_gpw_pp_2-3.inp:M092 17.9551329 OK ( 7.53 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-as-1 (50 of 406) done in 148.92 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-tddfpt-force h2o_f01.inp -16.9707221 OK ( 45.45 sec) h2o_f02.inp -17.00582466 OK ( 35.47 sec) h2o_f03.inp -17.00548875 OK ( 32.70 sec) h2o_f04.inp -17.10679698 OK ( 27.32 sec) h2o_f05.inp -17.09136193 OK ( 21.24 sec) h2o_f06.inp -16.55487975 OK ( 90.71 sec) h2o_f07.inp -17.00806156 OK ( 72.73 sec) h2o_f08.inp -17.12526296 OK ( 31.93 sec) h2o_f09.inp -17.21975281 OK ( 31.32 sec) h2o_f10.inp -17.0295482 OK ( 37.21 sec) h2o_f10b.inp -17.08503046 OK ( 30.99 sec) h2o_tddfpt_newtonx.inp -17.22207884 OK ( 24.39 sec) h2o_statefollow.inp -17.23201552 OK ( 43.08 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-tddfpt-force (51 of 406) done in 524.54 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/Fist/regtest-12 water_3_dist_2.inp -0.000146090953 OK ( 1.40 sec) water_3_dist_3.inp 0.001256719512 OK ( 0.83 sec) water32_hbonds_3.inp -0.01539837161 OK ( 0.66 sec) water32_hbonds_4.inp -0.03060673736 OK ( 0.35 sec) water_massive.inp -6.436711303 OK ( 1.93 sec) water_3_dist_startC.inp -0.0001451899739 OK ( 0.80 sec) acn-3.inp - OK ( 1.39 sec) H2O-fixd-rest.inp 0.002703398955 OK ( 0.56 sec) H2O-fixd-rest-2.inp 0.001136167678 OK ( 0.26 sec) H2O-restraint_1.inp 0.003024104397 OK ( 0.28 sec) H2O-restraint_2.inp 0.005490277321 OK ( 0.28 sec) ethene_colv3.inp 0.004442206606 OK ( 1.15 sec) nh3_4x6_fixd.inp -0.6144864768 OK ( 0.43 sec) water_3_g3x3_fxd.inp -0.0001516805424 OK ( 0.47 sec) test_pair.inp -0.138093944 OK ( 0.08 sec) test_ub1.inp 3.217393655 OK ( 0.05 sec) test_ub2.inp 2.58076086 OK ( 0.05 sec) mfi.inp 0.4338551681 OK ( 1.11 sec) water_3_dist_inter.inp 0.003135908313 OK ( 0.90 sec) water_3_dist_inter2.inp -0.0001504164311 OK ( 0.76 sec) water_3_dist_mix.inp 0.002370362958 OK ( 0.87 sec) H2O-constr_1_ext.inp -2.152502332e-05 OK ( 0.29 sec) H2O-restraint_1_ext.inp 0.003024104397 OK ( 0.33 sec) nh3_4x6_ext.inp -0.448911309 OK ( 0.39 sec) nh3_r4x6_ext.inp -0.4483195094 OK ( 0.41 sec) water_3_g3x3_ext.inp 0.003856618103 OK ( 0.67 sec) water_3_rg3x3_ext.inp 0.001134477568 OK ( 0.78 sec) H2OFe-5_75-3.inp -4.684421864 OK ( 1.38 sec) H2OFe-5_75-4.inp -4.637099051 OK ( 1.13 sec) H2OFe-5_75-5.inp -4.637099051 OK ( 1.19 sec) H2OFe-5_75-6.inp -4.841202702 OK ( 1.20 sec) H2OFe-5_75-7.inp -5.065014024 OK ( 1.16 sec) water_3_dist_2_restr.inp 0.0007059662041 OK ( 1.08 sec) interface.inp -0.5822429949 OK ( 0.59 sec) interface-2.inp - OK ( 0.21 sec) mfi_geo.inp 0.1229559807 OK ( 0.89 sec) mfi_geo2.inp 0.0119785072 OK ( 1.45 sec) mfi_geo2_extxyz.inp 0.0119785072 OK ( 1.25 sec) mfi_geo3.inp 3.9863e-06 OK ( 1.64 sec) nh3_fixd_x.inp -0.5519559553 OK ( 0.82 sec) nh3_fixd_xy.inp -0.5582159025 OK ( 0.71 sec) nh3_fixd_y.inp -0.5467659097 OK ( 0.70 sec) nh3_fixd_z.inp -0.5588738068 OK ( 0.49 sec) argon_opt_cell.inp -0.1916266492 OK ( 0.27 sec) argon_opt_cell_ks.inp -0.1707331928 OK ( 0.17 sec) Si_tersoff.inp -4.928064511 OK ( 0.13 sec) nptf_ortho.inp -1.680093647 OK ( 1.42 sec) nptf_ortho_screen.inp -1.680870795 OK ( 1.27 sec) bonded-1.inp 0.00163326996 OK ( 0.17 sec) bonded-2.inp -0.3217066708 OK ( 0.15 sec) ch4legendre.inp 0.0003377303299 OK ( 0.04 sec) bonded-3.inp 0.00168535489 OK ( 0.12 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/Fist/regtest-12 (52 of 406) done in 37.10 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-gpw-3 H+.inp 0.01842623371 OK ( 1.56 sec) H+.TI.inp 0.01842623371 OK ( 0.67 sec) He2H-.inp -0.6421958451 OK ( 1.80 sec) H+-bloechl.inp 0.01842328533 OK ( 1.28 sec) He2H-bloechl-md.inp -0.5385580772 OK ( 1.57 sec) He2H-bloechl.inp -0.3399844872 OK ( 0.64 sec) H2O-bloechl.inp -17.15579834 OK ( 5.68 sec) H2O-bloechl-Spl.inp -17.15578543 OK ( 5.24 sec) H2O-bloechl-force-ortho.inp - OK ( 8.42 sec) H2O-bloechl-force-nonortho.inp - OK ( 7.92 sec) H2O-bloechl-nonortho.inp - OK ( 4.78 sec) H2O-bloechl-restraint.inp -17.14839328 OK ( 4.99 sec) CN.inp 0.751382 OK ( 3.43 sec) rsgrid-dist-1.inp -1.71460241 OK ( 7.49 sec) 2H2O_bsse.inp -0.000221 OK ( 5.96 sec) 2H2O_bsse_r.inp -0.000221 OK ( 1.76 sec) 3H2O_bsse.inp -1.271011 OK ( 11.65 sec) 3H2O_bsse_multi_LIST.inp -1.271011 OK ( 7.71 sec) OH-H2O-bsse.inp -0.112213 OK ( 35.52 sec) H2O-langevin-1.inp -17.14549194 OK ( 2.31 sec) H2O-langevin-2.inp -17.14566019 OK ( 1.53 sec) H2O-ref-1.inp -17.14023455 OK ( 2.76 sec) H2O-ref-2.inp -17.14023456 OK ( 1.72 sec) H2O-ata.inp -17.14619631 OK ( 2.25 sec) CN-lowdin.inp 1 OK ( 2.53 sec) H-ROKS.inp -0.4743734409 OK ( 3.11 sec) N-ROKS.inp -9.728618982 OK ( 2.78 sec) O2-ROKS.inp -31.8628925 OK ( 8.19 sec) H+solv1.inp -0.1046040392 OK ( 3.40 sec) H2O-solv.inp -14.76967242 OK ( 3.92 sec) H2O-solv2.inp -14.76967242 OK ( 3.09 sec) H2O-xc_none.inp -13.34544294 OK ( 5.28 sec) dynamics.inp -15.53408184 OK ( 1.13 sec) CH3OH.inp - OK ( 3.42 sec) rsgrid-dist-2.inp -17.15213125 OK ( 3.20 sec) rsgrid-dist-3.inp -16.167039 OK ( 11.92 sec) dynamics-2.inp -17.19699428 OK ( 2.87 sec) ghost_overlap.inp -17.10554013 OK ( 2.72 sec) ghost_overlap_vdw.inp -17.1056153 OK ( 1.13 sec) NO2-mulliken.inp 1 OK ( 3.36 sec) NO2-lowdin.inp 1 OK ( 3.80 sec) NO2-lowdin-kp.inp 1 OK ( 7.87 sec) O2-UKS-GPW-relax_multip.inp -31.8650921 OK ( 2.73 sec) H2O-UKS-GPW-relax_multip.inp -17.15478069 OK ( 7.28 sec) O2-UKS-OTdiag-relax_multip.inp -31.8650921 OK ( 89.36 sec) CeO2.inp -64.41562845 OK ( 37.01 sec) O2-UKS-mixing.inp -31.86541677 OK ( 2.80 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-gpw-3 (53 of 406) done in 341.53 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-debug-6 h2o_check1.inp 0.9089276367 OK ( 15.92 sec) h2o_check2.inp 5.8e-07 OK ( 17.27 sec) h2o_dip40.inp - OK ( 34.16 sec) h2o_dip41.inp - OK ( 16.96 sec) h2o_dip42.inp - OK ( 18.72 sec) h2o_dip43.inp - OK ( 100.17 sec) ch2o_dip44.inp - OK ( 61.45 sec) ch2o_dip45.inp - OK ( 28.24 sec) ch2o_dip46.inp - OK ( 57.83 sec) ch2o_dip47.inp - OK ( 33.52 sec) h2o_xc_dip40.inp - OK ( 35.49 sec) h2o_xc_dip41.inp - OK ( 19.16 sec) h2o_xc_dip42.inp - OK ( 16.20 sec) h2o_xc_dip43.inp - OK ( 84.25 sec) ch2o_xc_dip44.inp - OK ( 50.99 sec) ch2o_xc_dip45.inp - OK ( 43.59 sec) ch2o_xc_dip46.inp - OK ( 39.94 sec) ch2o_xc_dip47.inp - OK ( 30.88 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-debug-6 (54 of 406) done in 704.72 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-ec-force N2_t01.inp -19.81197882 OK ( 17.15 sec) N2_t02.inp -19.92015749 OK ( 16.02 sec) N2_t03.inp -19.81227606 OK ( 13.92 sec) N2_t04.inp -19.91950765 OK ( 7.07 sec) N2_t05.inp -19.92196332 OK ( 15.14 sec) N2_t06.inp -19.81202341 OK ( 16.77 sec) N2_t07.inp -19.97100201 OK ( 11.65 sec) N2_t08.inp -20.08500709 OK ( 8.87 sec) N2_t08b.inp -20.08500712 OK ( 15.06 sec) N2_t09.inp -20.0881886 OK ( 13.65 sec) N2_t10.inp -20.09743648 OK ( 12.74 sec) N2_t11.inp -19.90321548 OK ( 26.50 sec) N2_t12.inp -19.92765986 OK ( 21.06 sec) N2_t13.inp -19.90313781 OK ( 23.10 sec) N2_t14.inp -19.92723221 OK ( 25.30 sec) N2_t15.inp -19.91843271 OK ( 9.73 sec) N2_t16.inp -19.9184327 OK ( 13.66 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-ec-force (55 of 406) done in 267.40 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-tddfpt-force-2 h2o_f11.inp -17.08499356 OK ( 33.39 sec) h2o_f12.inp -17.23314439 OK ( 37.83 sec) h2o_f13.inp -17.21133582 OK ( 57.21 sec) h2o_f14.inp -17.07269324 OK ( 69.16 sec) h2o_f15.inp -17.18915026 OK ( 26.03 sec) h2o_f16.inp -17.18920549 OK ( 26.40 sec) h2o_f17.inp -17.20475909 OK ( 27.46 sec) h2o_f18.inp -16.70951394 OK ( 62.46 sec) h2o_f19.inp -17.21016953 OK ( 68.42 sec) h2o_f20.inp -17.18911877 OK ( 36.44 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-tddfpt-force-2 (56 of 406) done in 444.78 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-embed H2O_H2_pbe.inp -18.32163639 OK ( 42.49 sec) H2O_H2_pbe_mp2.inp -18.31785125 OK ( 54.11 sec) H2O_H2_pbe_rpa_restart.inp -18.36108568 OK ( 29.49 sec) H2_H4_pbe_pbe0_const_pot.inp -2.07842841 OK ( 30.44 sec) H_H_pbe_pbe0_triplet.inp -0.9402972347 OK ( 24.08 sec) H_H_pbe_pbe0_triplet_restart.inp -0.9402972346 OK ( 22.39 sec) H_H_pbe_pbe0_singlet_roks.inp -1.050607185 OK ( 44.35 sec) H2O_H2_pbe_grid.inp -18.32462498 OK ( 38.83 sec) H_H_pbe_pbe0_triplet_grid.inp -0.9402882654 OK ( 19.31 sec) H_H_pbe_pbe0_triplet_grid_restart_cube.inp -0.9402882654 OK ( 19.01 sec) H_H_given_embed.inp -0.4908067895 OK ( 4.59 sec) H2O_H2_pbe_baerends_uks.inp -18.32467602 OK ( 65.67 sec) H2O_H2_pbe_FAB.inp -18.38265854 OK ( 40.64 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-embed (57 of 406) done in 435.39 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-pao-2 H2O_ref.inp -17.20270081 OK ( 9.66 sec) H2O_pao_exp.inp -17.20270083 OK ( 133.30 sec) H2O_pao_fock.inp -17.20270081 OK ( 304.36 sec) H2O_pao_rotinv.inp - TIMED OUT ( 401.05 sec) H2O_pao_eq_prim.inp -17.20270083 OK ( 5.41 sec) H2O_pao_gth.inp -17.20268475 OK ( 216.11 sec) H2O_pao_equi.inp -17.20270084 OK ( 123.90 sec) H2O_pao_exp_cluster.inp -17.20270083 OK ( 2.23 sec) H2O_pao_exp_cluster_MD.inp -17.20232034 OK ( 96.53 sec) H2O_pao_exp_hybrid.inp -17.20270083 OK ( 29.89 sec) H2O_pao_fock_hybrid.inp -17.20270081 OK ( 47.94 sec) H2O_pao_rotinv_hybrid.inp -17.20269408 OK ( 221.50 sec) H2O_pao_gth_hybrid.inp -17.2026816 OK ( 22.74 sec) H2O_pao_equi_hybrid.inp -17.20270083 OK ( 52.61 sec) H2O_ref2.inp -17.20282238 OK ( 5.44 sec) H2O_pao_rotinv_restart.inp -17.20281134 OK ( 5.48 sec) H2O_pao_check_grad.inp - OK ( 139.02 sec) H2O_pao_mixing.inp -17.20469795 OK ( 83.81 sec) H2O_pao_minimal.inp -17.14003123 OK ( 5.07 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-pao-2 (58 of 406) done in 1906.06 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-ot C2H4-init.inp -12.67942274 OK ( 6.85 sec) C2H4.inp -13.40496397 OK ( 25.85 sec) He2_ddapc_constraint.inp -5.113234316 OK ( 25.46 sec) He2_ddapc_constraint-2.inp -5.112969717 OK ( 28.39 sec) He2_ddapc_constraint-3.inp -7.964701061 OK ( 25.60 sec) He2_none.inp -5.143079554 OK ( 10.92 sec) He2_none_full_all.inp -5.146353192 OK ( 19.44 sec) He2_none_full_single.inp -5.146353217 OK ( 11.85 sec) He2_none_full_inverse.inp -5.146353218 OK ( 14.22 sec) He2_lumos.inp - OK ( 61.54 sec) H2O-geo-ot-evals.inp -17.05700904 OK ( 6.85 sec) H2O-geo-ot-mols.inp -33.7861176 OK ( 15.99 sec) H2O-geo-ot-pdos.inp -17.1108814 OK ( 27.00 sec) H2O-geo-pdos.inp -17.11090886 OK ( 6.88 sec) H2O-geo-pdos_comp.inp -17.11090886 OK ( 10.78 sec) H2O-geo-ot-pdos-lumo-comp.inp -17.1108814 OK ( 41.37 sec) H2O-geo-pdos_comp_list.inp -17.11090886 OK ( 7.11 sec) H2O-geo-ot-lumo-all.inp -17.11058846 OK ( 24.22 sec) sic_ddapc_rt.inp -13.49667031 OK ( 11.48 sec) He2_ddapc_constraint-4.inp -5.113291351 OK ( 29.49 sec) H2-BECKE-MD.inp -1.223433532 OK ( 49.81 sec) H2-diffBECKE-ET_coupling.inp -1.242579463 OK ( 27.86 sec) sic_energy.inp -16.81972555 OK ( 7.91 sec) C2H4-elf.inp -13.40989428 OK ( 3.77 sec) He_a_xyz.inp -2.798929716 OK ( 1.46 sec) He_a_xz.inp -2.798927851 OK ( 0.66 sec) He_a_yz.inp -2.798927851 OK ( 0.67 sec) He_a_xy.inp -2.798927851 OK ( 0.55 sec) He_a_x.inp -2.798929886 OK ( 0.57 sec) He_a_y.inp -2.798929886 OK ( 0.59 sec) He_a_z.inp -2.798929886 OK ( 0.72 sec) H2O-geo-dos-1.inp -17.11090886 OK ( 7.23 sec) H2O-geo-dos-2.inp -17.11090886 OK ( 5.05 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-ot (59 of 406) done in 518.14 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/Fist/regtest-7-2 UO2-2x2x2-coord-scaled-2.inp -77.46109648 OK ( 0.59 sec) UO2-2x2x2-coord-scaled-3.inp -77.46109648 OK ( 0.24 sec) UO2-2x2x2-binary_restart-1.inp -77.45103639 OK ( 0.54 sec) UO2-2x2x2-binary_restart-2.inp -77.42681912 OK ( 0.57 sec) UO2-2x2x2-binary_restart-3.inp -77.40127266 OK ( 0.70 sec) UO2-2x2x2-binary_restart-4.inp -77.38419055 OK ( 0.68 sec) UO2-2x2x2-binary_restart-cs-1.inp -118.4960493 OK ( 0.64 sec) UO2-2x2x2-binary_restart-cs-2.inp -118.4668269 OK ( 0.61 sec) UO2-2x2x2-binary_restart-cs-3.inp -118.4366645 OK ( 0.64 sec) UO2-2x2x2-binary_restart-cs-4.inp -118.4199162 OK ( 0.67 sec) UO2-2x2x2-binary_restart-scaled-1.inp -77.45103642 OK ( 0.44 sec) UO2-2x2x2-binary_restart-scaled-2.inp -77.42681855 OK ( 0.44 sec) UO2-2x2x2-binary_restart-scaled-3.inp -77.4012713 OK ( 0.52 sec) UO2-2x2x2-binary_restart-scaled-4.inp -77.38418908 OK ( 0.60 sec) UO2-2x2x2-binary_restart-cs-scaled-1.inp -118.4960497 OK ( 0.61 sec) UO2-2x2x2-binary_restart-cs-scaled-2.inp -118.4668267 OK ( 0.64 sec) UO2-2x2x2-binary_restart-cs-scaled-3.inp -118.4366635 OK ( 0.66 sec) UO2-2x2x2-binary_restart-cs-scaled-4.inp -118.4199144 OK ( 0.78 sec) UO2-switch2binary_restart-1.inp -77.42630215 OK ( 0.69 sec) UO2-switch2binary_restart-2.inp -77.37944057 OK ( 0.69 sec) UO2-switch2binary_restart-3.inp -77.3721605 OK ( 0.74 sec) UO2-2x2x2-binary_restart-cs-5.inp -118.4211841 OK ( 0.88 sec) UO2-2x2x2-binary_restart-cs-6.inp -118.4376017 OK ( 0.68 sec) UO2-2x2x2-binary_restart-cs-7.inp -118.4369712 OK ( 0.86 sec) UO2-2x2x2-binary_restart-cs-8.inp -118.4402947 OK ( 1.00 sec) UO2-2x2x2-non-harm-cs.inp -118.4712072 OK ( 1.55 sec) UO2-2x2x2-genpot_units.inp -77.46109643 OK ( 0.69 sec) UO2-2x2x2-binary_restart-npt-nve-1.inp -77.44736163 OK ( 0.61 sec) UO2-2x2x2-binary_restart-npt-nve-2.inp -77.42355055 OK ( 0.74 sec) UO2-2x2x2-binary_restart-npt-nve-cs-1.inp -118.4966764 OK ( 0.58 sec) UO2-2x2x2-binary_restart-npt-nve-cs-2.inp -118.468201 OK ( 1.16 sec) UO2-2x2x2-binary_restart-nve-npt-1.inp -77.45104347 OK ( 0.58 sec) UO2-2x2x2-binary_restart-nve-npt-2.inp -77.42293359 OK ( 1.02 sec) UO2-2x2x2-binary_restart-nve-npt-cs-1.inp -118.5083796 OK ( 0.82 sec) UO2-2x2x2-binary_restart-nve-npt-cs-2.inp -118.506726 OK ( 1.19 sec) UO2-2x2x2-cascade-1.inp -77.22332465 OK ( 2.62 sec) UO2-2x2x2-nocs2cs-nve-1.inp -77.45104347 OK ( 0.64 sec) UO2-2x2x2-nocs2cs-nve-2.inp -118.461799 OK ( 0.57 sec) UO2-2x2x2-nocs2cs-nve-3.inp -77.40035438 OK ( 0.47 sec) UO2-2x2x2-nocs2cs-nvt-1.inp -77.45103639 OK ( 0.51 sec) UO2-2x2x2-nocs2cs-nvt-2.inp -118.4630668 OK ( 0.69 sec) UO2-2x2x2-nocs2cs-nvt-3.inp -77.40215717 OK ( 0.54 sec) UO2-2x2x2-nocs2cs-npt-1.inp -77.44736163 OK ( 0.60 sec) UO2-2x2x2-nocs2cs-npt-2.inp -118.4684754 OK ( 0.80 sec) UO2-2x2x2-nocs2cs-npt-3.inp -77.40061412 OK ( 0.82 sec) UO2-2x2x2-nocs2cs-nvt2nve-1.inp -77.45103639 OK ( 0.75 sec) UO2-2x2x2-nocs2cs-nvt2nve-2.inp -118.4630674 OK ( 0.85 sec) UO2-2x2x2-nocs2cs-nvt2nve-3.inp -77.4021626 OK ( 0.85 sec) UO2-2x2x2-geo_opt-bfgs.inp -77.44841677 OK ( 1.67 sec) UO2-2x2x2-geo_opt-cg.inp -77.44841677 OK ( 0.52 sec) UO2-2x2x2-geo_opt-lbfgs.inp -77.44841677 OK ( 0.37 sec) UO2-2x2x2-cs-geo_opt-bfgs.inp -118.5301588 OK ( 3.33 sec) UO2-2x2x2-cs-geo_opt-cg.inp -118.5301588 OK ( 0.63 sec) UO2-2x2x2-cs-geo_opt-lbfgs.inp -118.5301588 OK ( 0.62 sec) UO2-4x4x4-fixd.inp -619.5881548 OK ( 1.14 sec) UO2-4x4x4-cs-fixd.inp 0.008410097 OK ( 1.41 sec) UO2-4x4x4-cs-fixd-restart.inp 0.01765517 OK ( 1.40 sec) UO2-4x4x4-cs-fixd-nvt.inp 0.04097184 OK ( 1.64 sec) UO2-4x4x4-cs-fixd-npt.inp 0.04599766 OK ( 1.02 sec) UO2-Morelon-5x5x5-cell_opt.inp -1210.562919 OK ( 1.63 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/Fist/regtest-7-2 (60 of 406) done in 51.14 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/SIRIUS/regtest-1 Au.inp -147.2256166 OK ( 13.62 sec) Fe.inp -253.6373521 OK ( 13.30 sec) Fe_dos.inp -253.6373521 OK ( 12.27 sec) He-full-potential.inp -2.835107776 OK ( 16.22 sec) SrVO.inp -156.3767287 OK ( 13.47 sec) LiF.inp -36.65852926 OK ( 3.97 sec) N2.inp -16.57213761 OK ( 9.56 sec) Fe-upf.inp -322.3740782 OK ( 14.72 sec) Au_GTH.inp -33.15734263 OK ( 3.46 sec) Au_GTH_SOC.inp -135.5888488 OK ( 13.47 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/SIRIUS/regtest-1 (61 of 406) done in 114.06 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/xTB/regtest-5 AdeThyvdW.inp - TIMED OUT ( 401.15 sec) Ru_geo.inp -7.012725558 OK ( 20.28 sec) ice.inp -46.30445555 OK ( 47.12 sec) ice2.inp -46.30445555 OK ( 18.84 sec) ef_stress1.inp - OK ( 21.70 sec) ef_stress2.inp - OK ( 15.72 sec) ef_stress3.inp - OK ( 35.32 sec) ef_stress4.inp - OK ( 20.78 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/xTB/regtest-5 (62 of 406) done in 580.91 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-rixs CO-PBE0.inp:XAS_excit_ener 519.422017 OK ( 12.38 sec) CO-PBE0.inp:TDDFPT_Check_Energy 0.59233794 OK ( 12.38 sec) CO-PBE0.inp:TDDFPT_Check_Osc_Strength 0.067962638 OK ( 12.38 sec) CO-PBE0-res.inp:XAS_excit_ener 519.422017 OK ( 11.53 sec) CO-PBE0-res.inp:TDDFPT_Check_Energy 0.59421406 OK ( 11.53 sec) CO-PBE0-res.inp:TDDFPT_Check_Osc_Strength 0.074488966 OK ( 11.53 sec) CH3-PBE-roks.inp:XAS_excit_ener 265.06592 OK ( 33.25 sec) CH3-PBE-roks.inp:TDDFPT_Check_Energy 0.53118944 OK ( 33.25 sec) CH3-PBE-roks.inp:TDDFPT_Check_Osc_Strength 0.024402234 OK ( 33.25 sec) CH3-PBE-uks.inp:XAS_excit_ener 265.236146 OK ( 23.46 sec) CH3-PBE-uks.inp:TDDFPT_Check_Energy 0.57948051 OK ( 23.46 sec) CH3-PBE-uks.inp:TDDFPT_Check_Osc_Strength 0.034065264 OK ( 23.46 sec) H2O-PBE0.inp:XAS_excit_ener 519.371583 OK ( 11.61 sec) H2O-PBE0.inp:TDDFPT_Check_Energy 0.63681532 OK ( 11.61 sec) H2O-PBE0.inp:TDDFPT_Check_Osc_Strength 0.17672652 OK ( 11.61 sec) He-LDA_RIbas.inp:XAS_excit_ener 25.87501 OK ( 7.73 sec) He-LDA_RIbas.inp:TDDFPT_Check_Energy 2.3003326 OK ( 7.73 sec) He-LDA_RIbas.inp:TDDFPT_Check_Osc_Strength 0.64229811 OK ( 7.73 sec) Ne-LDA-e_range.inp:XAS_excit_ener 829.640319 OK ( 6.74 sec) Ne-LDA-e_range.inp:TDDFPT_Check_Energy 1.1162587 OK ( 6.74 sec) Ne-LDA-e_range.inp:TDDFPT_Check_Osc_Strength 0.20377297 OK ( 6.74 sec) SiH4-PBE0-admm-pseudo.inp:XAS_excit_ener 1803.939975 OK ( 35.93 sec) SiH4-PBE0-admm-pseudo.inp:TDDFPT_Check_Energy 0.52370352 OK ( 35.93 sec) SiH4-PBE0-admm-pseudo.inp:TDDFPT_Check_Osc_Strength 0.32678429 OK ( 35.93 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-rixs (63 of 406) done in 427.93 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-xastdp He-LDA-extRI_XAS.inp 25.87501 OK ( 4.50 sec) Ne-LDA-e_range.inp 829.640328 OK ( 2.98 sec) H2O-B3LYP-full.inp 519.822873 OK ( 10.64 sec) H2O-B3LYP-full-restart.inp - OK ( 1.26 sec) H2O-projection-mo.inp - OK ( 15.77 sec) H2O-projection-mo-emd.inp - OK ( 20.86 sec) CO-PBE0.inp 519.471902 OK ( 7.74 sec) C2H2-PBE-ri_region.inp 269.849841 OK ( 12.02 sec) H2O-32-ot_solver.inp 500.758683 OK ( 30.41 sec) Ne-pbc-truncated.inp 890.773794 OK ( 5.16 sec) Ne-pbc-truncated-tc_metric.inp 890.78082 OK ( 5.19 sec) Ne-pbc-shortrange.inp 890.608044 OK ( 3.28 sec) Ne-pbc-shortrange-sr_metric.inp 890.609224 OK ( 4.78 sec) Ne-pbc-shortrange-ovlp_metric.inp 890.615305 OK ( 4.31 sec) SiH4-PBE0-admm-pseudo.inp 146.185955 OK ( 30.69 sec) CH3-PBE-uks.inp 265.242788 OK ( 17.03 sec) Ar-HF-2p-SOC-rcs.inp 261.349222 OK ( 4.39 sec) Ar-HF-2p-SOC-os.inp 261.347679 OK ( 6.93 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-xastdp (64 of 406) done in 187.95 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-gpw-2-3 hcn_ts.inp -0.5846764183 OK ( 33.52 sec) hcn_ts_r.inp 0.0841824083 OK ( 25.35 sec) hcn_ts_kdimer.inp -0.000664845 OK ( 21.52 sec) hcn_ts_fix_e.inp -0.0641024082 OK ( 54.24 sec) hcn_ts_fix_x.inp 1.22 OK ( 56.20 sec) hcn_ts_fix_y.inp -0.0003 OK ( 42.40 sec) hcn_ts_fix_z.inp - OK ( 26.97 sec) hcn_md.inp -16.50121472 OK ( 29.58 sec) hcn_meta_coord.inp -16.65113632 OK ( 24.25 sec) hcn_meta_chaincoord.inp -16.64019904 OK ( 26.46 sec) hcn_meta_chaincoord_kind.inp -16.64019904 OK ( 36.87 sec) H2O_meta_pop.inp -17.15519747 OK ( 29.48 sec) H2O_meta_langevin.inp -17.16840553 OK ( 40.80 sec) Au13ico_mtd.inp -431.9717299 OK ( 34.90 sec) Au12_rmsd_AB_mtd.inp -398.6227405 OK ( 15.46 sec) Au12_rmsd_A_mtd.inp -398.6227683 OK ( 17.00 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-gpw-2-3 (65 of 406) done in 514.99 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-gapw_xc CO.inp -21.82227245 OK ( 5.26 sec) Be_GAPW_XC.inp -14.0421983 OK ( 3.98 sec) Be_GAPW_XC_stress.inp -14.0421983 OK ( 5.39 sec) c8_gapw_xc.inp -44.1487233 OK ( 10.08 sec) c8_pmix_gapw_xc.inp -44.86126204 OK ( 15.00 sec) H2O_allnopaw.inp -17.12295203 OK ( 11.88 sec) h2o_dist.inp -17.1054542 OK ( 5.09 sec) H2O-gapw-xc.inp -17.16011166 OK ( 4.82 sec) H2O-gapw_xc-gth.inp -17.16004268 OK ( 4.08 sec) H2O-gapw-gth-pvh.inp -17.16011166 OK ( 4.60 sec) H2O_Hnopaw_pp.inp -14.68017866 OK ( 6.77 sec) H2O_Onopaw_gop.inp -17.10812477 OK ( 17.36 sec) H2O_Onopaw.inp -17.10649913 OK ( 15.68 sec) H2O_uniform_efield_GAPW.inp -17.16886463 OK ( 6.88 sec) H2S-gapw-gop.inp -11.25677948 OK ( 10.46 sec) H2S-gapw-gop-ot.inp -11.25781831 OK ( 13.36 sec) H2S-gapw.inp -11.26889654 OK ( 5.44 sec) H2S-gapw-ot.inp -11.03322843 OK ( 8.10 sec) He2-all.inp -5.047349488 OK ( 8.75 sec) He2-all-md.inp -5.053293958 OK ( 21.47 sec) HF_all_voronoi.inp -24.54186567 OK ( 23.90 sec) HF_gapw_TPSS.inp -24.90253989 OK ( 12.45 sec) HF_voronoi.inp -24.76676883 OK ( 19.80 sec) H_hf_gapw_forcepaw.inp -0.4245055697 OK ( 4.12 sec) H_hf_gapw_nopaw_full.inp -0.4245055697 OK ( 4.42 sec) H_hf_gapw_nopaw.inp -0.4245055697 OK ( 4.02 sec) Na_atom.inp -45.82990213 OK ( 7.99 sec) H2O_constant_extpot_GAPW.inp -17.16874448 OK ( 8.45 sec) H2O_gpw_full_gapw.inp -17.10712932 OK ( 24.56 sec) H2O_gpw.inp -17.10712932 OK ( 22.11 sec) Li-ROKS.inp -6.955858204 OK ( 8.28 sec) NO2-ROKS.inp -41.76059266 OK ( 15.56 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-gapw_xc (66 of 406) done in 340.12 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-dcdft-force N2_t01.inp -19.81197882 OK ( 13.65 sec) N2_t02.inp -19.91899995 OK ( 16.75 sec) N2_t03.inp -19.81087922 OK ( 12.81 sec) N2_t04.inp -19.91950765 OK ( 11.55 sec) N2_t05.inp -19.59707262 OK ( 15.74 sec) N2_t06.inp -19.79453105 OK ( 15.86 sec) N2_t07.inp -19.51844525 OK ( 14.86 sec) N2_t08.inp -19.7947746 OK ( 17.62 sec) N2_t09.inp -19.91097456 OK ( 11.39 sec) N2_t10.inp -19.91089402 OK ( 13.08 sec) N2_t11.inp -19.80703852 OK ( 16.83 sec) N2_t12.inp -19.80703802 OK ( 13.62 sec) N2_t13.inp -19.89045434 OK ( 19.33 sec) N2_t14.inp -19.8904688 OK ( 17.46 sec) N2_t15.inp -19.89446265 OK ( 24.64 sec) N2_t16.inp -19.89447305 OK ( 21.59 sec) N2_t17.inp -19.91707339 OK ( 10.50 sec) N2_t18.inp -19.91707344 OK ( 13.67 sec) dipole.inp - OK ( 14.38 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-dcdft-force (67 of 406) done in 295.33 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-dcdft-gapw a1.inp - OK ( 20.17 sec) a2.inp - OK ( 27.93 sec) a3.inp - OK ( 18.89 sec) a4.inp - OK ( 29.56 sec) a6.inp - OK ( 24.27 sec) a7.inp - OK ( 18.93 sec) b1.inp - OK ( 22.66 sec) b2.inp - OK ( 23.55 sec) b3.inp - OK ( 17.67 sec) b4.inp - OK ( 28.14 sec) b6.inp - OK ( 30.01 sec) b7.inp - OK ( 25.50 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-dcdft-gapw (68 of 406) done in 287.28 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-p-efield H2O-field-gopt.inp -17.10019431 OK ( 20.14 sec) H2O-field-gopt-lsd.inp -17.09678495 OK ( 27.19 sec) H2O-field.inp -16.55393362 OK ( 4.56 sec) H2O-field-lsd.inp -16.54297492 OK ( 7.10 sec) H2O-field-list.inp -17.11009746 OK ( 72.14 sec) H2O-field-file.inp -17.11009746 OK ( 68.76 sec) HF-field.inp -24.70767796 OK ( 16.77 sec) HF-field-gopt.inp -24.7029286 OK ( 45.76 sec) HF-field-debug.inp - OK ( 92.64 sec) HF-dfilter-debug.inp - OK ( 67.12 sec) HF-dfield-gopt.inp -24.70417206 OK ( 43.16 sec) HF-dfield.inp -24.7040434 OK ( 24.13 sec) HF-dfield-debug.inp - OK ( 93.42 sec) HF-loc-field.inp -24.70412191 OK ( 19.03 sec) HF-loc-field-gopt.inp -24.72100063 OK ( 77.39 sec) HF-loc-field-debug.inp - OK ( 55.68 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-p-efield (69 of 406) done in 735.00 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-admm-gapw CH3-BP-MO_DIAG.inp -7.379627708 OK ( 34.32 sec) CH3-BP-MO_NO_DIAG.inp -7.379627708 OK ( 26.01 sec) CH3-BP-CAUCHY.inp -7.379627708 OK ( 25.79 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.053063681 OK ( 19.38 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.548562819 OK ( 17.66 sec) H2O-ADMMP-OPTX.inp -16.84585714 OK ( 9.62 sec) O2-triplet-ADMMS.inp -31.31453545 OK ( 36.45 sec) MD-1.inp -8.04251886 OK ( 32.42 sec) H2-geo-ALL.inp -1.155603005 OK ( 35.68 sec) MD-2-ALL.inp -8.053207117 OK ( 60.58 sec) H2-geo-XC.inp -1.152015418 OK ( 46.63 sec) H2O-ADMMP-XC.inp -16.85600729 OK ( 9.88 sec) H2O-admm-emd.inp -16.85350733 OK ( 19.81 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-admm-gapw (70 of 406) done in 374.23 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-gpw-8 bug_ai_moments.inp 0.2839176 OK ( 4.27 sec) si8_broy_stm.inp -30.92831595 OK ( 7.35 sec) si8_broy_wc.inp 1902.19715 OK ( 26.01 sec) si8_broy_wc_crazy.inp 149.9751539 OK ( 51.99 sec) si8_broy_wc_crazy_ene.inp 154.4040135 OK ( 60.96 sec) si8_broy_dav_t300.inp -30.97124289 OK ( 12.59 sec) si8_modified_broy_dav_t300.inp -30.90686564 OK ( 9.43 sec) si8_broy_dav_t300_r.inp -31.06536105 OK ( 11.16 sec) si8_broy_dav_t5000_r.inp -31.15851464 OK ( 8.90 sec) si8_broy_dav_t300_lsd.inp -30.97300207 OK ( 13.38 sec) si8_broy_std_md.inp -31.06548771 OK ( 12.93 sec) si8_broy_dav_md.inp -31.07283551 OK ( 14.81 sec) si8_broy_davsparse_md.inp -31.06607603 OK ( 12.89 sec) si8_broy_ch.inp -30.95911274 OK ( 12.44 sec) mao_1.inp - RUNTIME FAIL ( 21.40 sec) mao_2.inp -34.30168602 OK ( 36.50 sec) mao_3.inp -34.30168602 OK ( 49.97 sec) mao_4.inp -16.76483187 OK ( 34.18 sec) mao_5.inp -17.15424637 OK ( 6.67 sec) local_energy.inp -34.30165996 OK ( 13.55 sec) local_stress.inp -31.06560243 OK ( 21.38 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-gpw-8 (71 of 406) done in 442.76 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-ed 2H2O_eda.inp - OK ( 11.88 sec) H2O_ed.inp - OK ( 13.08 sec) H2O_hyb.inp - OK ( 8.52 sec) H2O_gapw.inp - OK ( 9.42 sec) H2O_gapw_at.inp - OK ( 7.03 sec) H2O_mgga.inp - OK ( 28.87 sec) H2O_mgga_at.inp - OK ( 15.86 sec) H2O_mgga_gapw.inp - OK ( 10.72 sec) H2O_gapw_all.inp - OK ( 5.63 sec) H2O_gapw_xc.inp - OK ( 5.73 sec) H2O_gapw_xc_at.inp - OK ( 4.81 sec) H2O_at.inp - OK ( 2.43 sec) H2O_at_2.inp - OK ( 3.88 sec) H2O_D3.inp - OK ( 9.04 sec) H2O_cc.inp - OK ( 27.64 sec) si8_pmix.inp - OK ( 117.22 sec) si8_pmix_at.inp - OK ( 12.86 sec) H2O_detail.inp - OK ( 1.43 sec) H2O_canon.inp - OK ( 7.84 sec) H2O_hyb_detail.inp - OK ( 6.16 sec) H2O_ewald.inp - OK ( 3.61 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-ed (72 of 406) done in 313.66 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-sym-4 c_32_austerite.inp - OK ( 0.32 sec) c_32_B6Cu.inp - OK ( 0.07 sec) c_32_BaHg11.inp - OK ( 0.09 sec) c_32_bcc.inp - OK ( 0.04 sec) c_32_bcristobalite.inp - OK ( 0.06 sec) c_32_Ca33Ge.inp - OK ( 0.07 sec) c_32_Ca7Ge.inp - OK ( 0.04 sec) c_32_causterite.inp - OK ( 0.12 sec) c_32_cferrite.inp - OK ( 0.12 sec) c_32_Cr23C6.inp - OK ( 0.16 sec) c_32_Cr3Si.inp - OK ( 0.09 sec) c_32_CsCl.inp - OK ( 0.05 sec) c_32_Cu2Mg.inp - OK ( 0.05 sec) c_32_Cu3Au.inp - OK ( 0.04 sec) c_32_diamond.inp - OK ( 0.05 sec) c_32_F3W3C.inp - OK ( 0.09 sec) c_32_fcc.inp - OK ( 0.04 sec) c_32_ferrite.inp - OK ( 0.06 sec) c_32_fluorite.inp - OK ( 0.05 sec) c_32_Ga4Ni3.inp - OK ( 0.15 sec) c_32_hausterite.inp - OK ( 0.07 sec) c_32_Heusler.inp - OK ( 0.05 sec) c_32_hferrite16.inp - OK ( 0.05 sec) c_32_hferrite54.inp - OK ( 0.11 sec) c_32_La2O3.inp - OK ( 0.05 sec) c_32_NaCl.inp - OK ( 0.04 sec) c_32_NbO.inp - OK ( 0.06 sec) c_32_NiTi2.inp - OK ( 0.07 sec) c_32_Pt3O4.inp - OK ( 0.05 sec) c_32_Sb2Tl7.inp - OK ( 0.07 sec) c_32_Si34.inp - OK ( 0.09 sec) c_32_Si46.inp - OK ( 0.09 sec) c_32_spinel.inp - OK ( 0.06 sec) c_32_UB12.inp - OK ( 0.06 sec) c_3_Te.inp - OK ( 0.04 sec) c_4_PbZrO3.inp - OK ( 0.05 sec) c_5_AgAuTe4.inp - OK ( 0.05 sec) c_5_AlCl3.inp - OK ( 0.04 sec) c_5_AsCu3S4.inp - OK ( 0.06 sec) c_5_aSe.inp - OK ( 0.08 sec) c_5_AsGa.inp - OK ( 0.04 sec) c_5_AsK3S4.inp - OK ( 0.06 sec) c_5_Au5Mn2.inp - OK ( 0.04 sec) c_5_AuTe2.inp - OK ( 0.05 sec) c_5_B2Pd5.inp - OK ( 0.05 sec) c_5_bSe.inp - OK ( 0.05 sec) c_5_CdTe.inp - OK ( 0.06 sec) c_5_CeNiC2.inp - OK ( 0.06 sec) c_5_CuO.inp - OK ( 0.07 sec) c_5_FeCaSi2O6.inp - OK ( 0.09 sec) c_5_GeS2.inp - OK ( 0.07 sec) c_5_HgBr2.inp - OK ( 0.05 sec) c_5_KClO3.inp - OK ( 0.07 sec) c_5_NiTi.inp - OK ( 0.08 sec) c_5_O2.inp - OK ( 0.06 sec) c_5_P84.inp - OK ( 0.26 sec) c_5_PdSn2.inp - OK ( 0.07 sec) c_5_Pu.inp - OK ( 0.07 sec) c_5_ZrO2.inp - OK ( 0.08 sec) c_7_AgZn.inp - OK ( 0.09 sec) c_7_BiI3.inp - OK ( 0.05 sec) c_7_cubane.inp - OK ( 0.11 sec) c_7_FeTiO3.inp - OK ( 0.07 sec) c_7_PdAl.inp - OK ( 0.09 sec) c_8_AlF3.inp - OK ( 0.10 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-sym-4 (73 of 406) done in 4.91 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/ATOM/regtest-pseudo C-HF-q4.inp 7.454122776 OK ( 9.53 sec) C-HF-q4-semi.inp 7.453233072 OK ( 7.33 sec) C-rsPBE-q4-semi.inp 7.373875904 OK ( 7.06 sec) C-rsPBE-q4-num.inp 7.373875879 OK ( 1.99 sec) C-rsPBE-q4-num-herm.inp 7.373875912 OK ( 1.60 sec) H-B3LYP-q1.inp 2.542862651 OK ( 7.46 sec) O-B97-q6.inp 30.48191879 OK ( 7.61 sec) O-PBE0-q6.inp 2038.860279 OK ( 3.76 sec) O_KG.inp 0.09385716528 OK ( 0.07 sec) C_nlcc_1.inp -6.84135038 OK ( 0.06 sec) C_nlcc_2.inp -6.886838337 OK ( 0.34 sec) C_nlcc_3.inp 21.52642649 OK ( 5.71 sec) C_nlcc_4.inp 1463.223073 OK ( 18.37 sec) upf1.inp -5.352864658 OK ( 0.28 sec) upf2.inp -5.36388612 OK ( 0.29 sec) ecp1.inp -5.362932802 OK ( 0.05 sec) ecp2.inp -5.362932802 OK ( 0.05 sec) ecp3.inp -14.88276637 OK ( 0.07 sec) C_basis1.inp -37.74772165 OK ( 0.15 sec) C_basis2.inp -37.72883537 OK ( 0.05 sec) C_basis3.inp -13.92378274 OK ( 0.24 sec) C_grb.inp -5.360945665 OK ( 0.46 sec) C_grb2.inp -5.360945665 OK ( 0.46 sec) Li_NLCC.inp 0.5527955347 OK ( 1.67 sec) Au.inp -136.5833227 OK ( 0.11 sec) H-ECPGTH.inp - OK ( 0.68 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/ATOM/regtest-pseudo (74 of 406) done in 75.46 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-kp-2 Ar_1.inp - OK ( 57.39 sec) Ar_2.inp -1055.791708 OK ( 2.34 sec) Ar_3.inp -1055.305264 OK ( 2.90 sec) Al_1_4.inp -8.279315966 OK ( 34.36 sec) Al_1_4_mp.inp -8.27878773 OK ( 27.78 sec) Al_1_4_mv.inp -8.279161634 OK ( 35.18 sec) H_sym.inp - OK ( 24.00 sec) cc1.inp -45.6476139 OK ( 19.85 sec) cc2.inp -46.0362557 OK ( 17.90 sec) C_bs.inp -11.3448794 OK ( 8.33 sec) C_band1.inp -45.08915811 OK ( 8.76 sec) C_band2.inp -45.08915811 OK ( 7.45 sec) C_band3.inp -45.08903831 OK ( 19.09 sec) ccn1.inp 12.8455 OK ( 9.40 sec) ccn2.inp 12.8456 OK ( 7.96 sec) ccn3.inp 3.7586 OK ( 7.21 sec) ccn4.inp 3.7586 OK ( 5.20 sec) cc2_lri.inp -55.63725191 OK ( 9.96 sec) cc2_lri_kpsym.inp -55.63725191 OK ( 10.64 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-kp-2 (75 of 406) done in 315.72 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/SE/regtest-2-2 Pt-cis-2xpet3Cl2.inp -3116.623765 OK ( 76.29 sec) ZrF2-PM6.inp -985.9930664 OK ( 30.19 sec) Hg_cat.inp -17.608732 OK ( 0.97 sec) Hg_dicat.inp 679.8632992 OK ( 0.16 sec) Hg_dicat2.inp 679.8632992 OK ( 0.18 sec) Hg_dicat3.inp 679.8632992 OK ( 0.16 sec) Fe2.inp -841.181107 OK ( 1.68 sec) FeC.inp -545.0581636 OK ( 1.41 sec) FeH_1cat.inp -427.8308881 OK ( 1.33 sec) FeH_7cat.inp -144.3256927 OK ( 1.64 sec) FeH_8cat.inp -46.77363825 OK ( 0.94 sec) FeH_9cat.inp 11798.83944 OK ( 0.10 sec) Pt-cis-2xpet3Cl2-si.inp -3116.33142 OK ( 20.54 sec) Pt-cis-2xpet3Cl2-si-noc.inp -3116.623765 OK ( 18.37 sec) CH3Cl2.inp -675.2459016 OK ( 12.31 sec) c2h5cl.inp -567.9566287 OK ( 116.07 sec) sio2.inp -655.2614716 OK ( 33.58 sec) stp1.inp -1789.847133 OK ( 7.57 sec) stp2.inp -1866.81 OK ( 2.04 sec) stp3.inp -1830.577374 OK ( 1.16 sec) stp4.inp -1855.59206 OK ( 1.09 sec) stp6.inp -1789.847133 OK ( 0.77 sec) scan_zn_1w_cp2k.inp -282.3112995 OK ( 25.38 sec) zn_1w_debug.inp -329.2945494 OK ( 178.38 sec) H2O-32.inp -10178.11028 OK ( 4.91 sec) O2-UKS-MNDO-relax_multip.inp -641.5977811 OK ( 2.60 sec) 2h2o_disp1.inp -649.0517455 OK ( 1.27 sec) 2h2o_disp2.inp -649.0517455 OK ( 0.56 sec) 2h2o_disp3.inp -649.140477 OK ( 2.03 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/SE/regtest-2-2 (76 of 406) done in 543.69 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QMMM/QS/regtest-1 Ar-qmmm.inp -5.238772053 OK ( 3.11 sec) H2O-qmmm-gauss-1.inp -16.55275159 OK ( 43.38 sec) H2O-qmmm-gauss-2.inp -16.8618885 OK ( 5.98 sec) H2O-qmmm-gauss-3.inp -16.83342021 OK ( 4.87 sec) H2O-qmmm-gauss-4.inp -16.82015049 OK ( 5.56 sec) H2O-qmmm-gauss-5.inp -16.8618885 OK ( 2.09 sec) H2O-qmmm-gauss-6.inp -16.78375982 OK ( 2.31 sec) H2O-qmmm-gauss-7.inp -16.8989648 OK ( 2.66 sec) H2O-qmmm-gauss-8.inp -16.87501328 OK ( 2.84 sec) H2O-qmmm-gauss-9.inp -16.69361999 OK ( 2.12 sec) H2O-qmmm-gauss-10.inp -16.76034008 OK ( 2.34 sec) H2O-qmmm-gauss-11.inp -16.59777214 OK ( 2.72 sec) H2O-qmmm-gauss-12.inp -16.85836829 OK ( 4.16 sec) H2O-qmmm-gauss-13.inp -16.67363982 OK ( 3.15 sec) H2O-qmmm-none-1.inp -16.89848143 OK ( 7.92 sec) H2O-qmmm-gauss-14.inp -17.18084344 OK ( 19.78 sec) H2O-qmmm-gauss-15.inp -17.15910596 OK ( 4.79 sec) H2O-qmmm-gauss-16.inp -17.18081304 OK ( 9.02 sec) H2O-qmmm-gauss-17.inp -17.18082639 OK ( 12.53 sec) H2O-qmmm-gauss-18.inp -17.43281064 OK ( 19.21 sec) H2O-qmmm-gauss-19.inp -17.43281064 OK ( 12.85 sec) H2O-qmmm-none-force-mixing-1.inp -33.47241414 OK ( 68.61 sec) H2O-qmmm-gauss-force-mixing-1.inp -50.1955262 OK ( 83.52 sec) H2O-qmmm-noelectrostatics.inp -16.86180642 OK ( 5.46 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QMMM/QS/regtest-1 (77 of 406) done in 330.97 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/Fist/regtest-excl-R ethanol_both_rcut10.0_e1-1_v1-1___R.inp -0.0678252853 OK ( 0.31 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_R.inp -0.05139945659 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSR.inp -0.04178742499 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-1__SR.inp -0.05821330393 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-2___R.inp -0.05251937349 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_R.inp -0.03609354478 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSR.inp -0.0264861286 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-2__SR.inp -0.04291200754 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-1_v1-3___R.inp -0.0498707224 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_R.inp -0.03344489369 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSR.inp -0.02384080977 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-1_v1-3__SR.inp -0.04026668872 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-1_v1-4___R.inp -0.0497845867 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_R.inp -0.03335875799 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSR.inp -0.02375481959 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-1_v1-4__SR.inp -0.04018069854 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-1___R.inp -0.03976740626 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_R.inp -0.03553466446 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSR.inp -0.02803934178 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-1__SR.inp -0.03227213372 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-2_v1-2___R.inp -0.02446149445 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_R.inp -0.02022875265 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSR.inp -0.01273804539 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-2_v1-2__SR.inp -0.01697083734 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-2_v1-3___R.inp -0.02181284336 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_R.inp -0.01758010156 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSR.inp -0.01009272656 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-2_v1-3__SR.inp -0.01432551851 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-2_v1-4___R.inp -0.02172670766 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_R.inp -0.01749396586 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSR.inp -0.01000673638 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-4__SR.inp -0.01423952833 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-1___R.inp -0.02523848585 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_R.inp -0.02377961935 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSR.inp -0.01945936001 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-1__SR.inp -0.02091827657 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-2___R.inp -0.009932574038 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_R.inp -0.008473707539 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSR.inp -0.004158063626 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-2__SR.inp -0.005616980182 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-3___R.inp -0.007283922947 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_R.inp -0.005825056448 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp -0.001512744798 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-3__SR.inp -0.002971661354 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-4___R.inp -0.007197787249 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_R.inp -0.00573892075 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSR.inp -0.001426754616 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-4__SR.inp -0.002885671172 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-4_v1-1___R.inp -0.01773146554 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_R.inp -0.01773817325 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSR.inp -0.01606379995 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-1__SR.inp -0.0160571423 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-2___R.inp -0.002425553728 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_R.inp -0.002432261438 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSR.inp -0.0007625035672 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-2__SR.inp -0.0007558459152 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-3___R.inp 0.0002230973627 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_R.inp 0.0002163896534 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSR.inp 0.001882815261 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-3__SR.inp 0.001889472913 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-4___R.inp 0.00030923306 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_R.inp 0.0003025253507 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp 0.001968805442 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-4__SR.inp 0.001975463094 OK ( 0.16 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/Fist/regtest-excl-R (78 of 406) done in 8.95 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-pao-1 H2_ref.inp -1.160920967 OK ( 4.45 sec) H2_pao_exp.inp -1.16092089 OK ( 200.89 sec) H2_pao_fock.inp -1.160920879 OK ( 172.24 sec) H2_pao_rotinv.inp -1.160920882 OK ( 60.87 sec) H2_pao_gth.inp -1.160920854 OK ( 74.00 sec) H2_pao_equi.inp -1.16092089 OK ( 167.56 sec) H2_pao_MD.inp -1.160856221 OK ( 41.09 sec) H2_pao_exp_checkgrad.inp - OK ( 21.65 sec) H2_pao_fock_checkgrad.inp - OK ( 42.24 sec) H2_pao_rotinv_checkgrad.inp - OK ( 34.53 sec) H2_pao_gth_checkgrad.inp - OK ( 133.28 sec) H2_pao_equi_checkgrad.inp - OK ( 37.02 sec) H2_pao_fock_checkforces.inp - OK ( 26.19 sec) H2_pao_rotinv_checkforces.inp - OK ( 18.91 sec) H2O_hybrid_ML.inp -17.18737892 OK ( 8.18 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-pao-1 (79 of 406) done in 1043.09 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-sym-3 c_27_CdPt3.inp - OK ( 0.14 sec) c_27_CdSb.inp - OK ( 0.06 sec) c_27_Cementite.inp - OK ( 0.08 sec) c_27_CNCl.inp - OK ( 0.07 sec) c_27_Co2Si.inp - OK ( 0.08 sec) c_27_CrB.inp - OK ( 0.08 sec) c_27_Cu3Sb.inp - OK ( 0.09 sec) c_27_CuSbS2.inp - OK ( 0.07 sec) c_27_CuTe.inp - OK ( 0.06 sec) c_27_Fe2C.inp - OK ( 0.09 sec) c_27_FeB.inp - OK ( 0.10 sec) c_27_FeS2.inp - OK ( 0.06 sec) c_27_Ga3Pt5.inp - OK ( 0.11 sec) c_27_GeS.inp - OK ( 0.07 sec) c_27_gPu.inp - OK ( 0.06 sec) c_27_HgCl2.inp - OK ( 0.06 sec) c_27_I2.inp - OK ( 0.06 sec) c_27_KCNS.inp - OK ( 0.07 sec) c_27_MgB2C2.inp - OK ( 0.13 sec) c_27_MgB4.inp - OK ( 0.08 sec) c_27_MnP.inp - OK ( 0.08 sec) c_27_MoPt2.inp - OK ( 0.06 sec) c_27_PbCl2.inp - OK ( 0.07 sec) c_27_PtSn4.inp - OK ( 0.05 sec) c_27_ReSi2.inp - OK ( 0.07 sec) c_27_Sb2O3.inp - OK ( 0.09 sec) c_27_Sb2S3.inp - OK ( 0.07 sec) c_27_sGa.inp - OK ( 0.05 sec) c_27_SnS.inp - OK ( 0.04 sec) c_27_SSi2.inp - OK ( 0.05 sec) c_27_TiO2.inp - OK ( 0.09 sec) c_27_TiS2.inp - OK ( 0.06 sec) c_27_TlF.inp - OK ( 0.05 sec) c_28_aHg.inp - OK ( 0.04 sec) c_28_arsenic.inp - OK ( 0.04 sec) c_28_bPo.inp - OK ( 0.05 sec) c_28_CO.inp - OK ( 0.05 sec) c_28_corundum.inp - OK ( 0.07 sec) c_28_CoU.inp - OK ( 0.05 sec) c_28_CuPt.inp - OK ( 0.07 sec) c_28_Ga4Ni.inp - OK ( 0.06 sec) c_28_NH3.inp - OK ( 0.09 sec) c_28_NiSSb.inp - OK ( 0.06 sec) c_29_Al12W.inp - OK ( 0.08 sec) c_29_aN2.inp - OK ( 0.05 sec) c_29_BC8.inp - OK ( 0.06 sec) c_29_bixbyite.inp - OK ( 0.17 sec) c_29_SC16.inp - OK ( 0.06 sec) c_29_skutterudite.inp - OK ( 0.06 sec) c_2_aPu.inp - OK ( 0.07 sec) c_2_Cf.inp - OK ( 0.05 sec) c_2_P2I4.inp - OK ( 0.04 sec) c_31_aMn.inp - OK ( 0.10 sec) c_31_AsCu3S4.inp - OK ( 0.04 sec) c_31_C3Pu2.inp - OK ( 0.07 sec) c_31_cl16.inp - OK ( 0.08 sec) c_31_Cu5Zn8.inp - OK ( 0.06 sec) c_31_Fe4C.inp - OK ( 0.05 sec) c_31_MgAgAs.inp - OK ( 0.05 sec) c_31_MgSnCu4.inp - OK ( 0.07 sec) c_31_SiF4.inp - OK ( 0.06 sec) c_31_sulvanite.inp - OK ( 0.08 sec) c_31_zincblende.inp - OK ( 0.06 sec) c_32_Ag2O.inp - OK ( 0.08 sec) c_32_aPo.inp - OK ( 0.06 sec) c_32_aReO3.inp - OK ( 0.07 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-sym-3 (80 of 406) done in 4.58 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-rtp-3 wfn_mix_0.inp -17.19408423 OK ( 31.38 sec) wfn_mix_1.inp -16.04727679 OK ( 15.91 sec) wfn_mix_2.inp -17.19408423 OK ( 81.22 sec) wfn_mix_3.inp -17.19408423 OK ( 26.43 sec) wfn_mix_4.inp -17.19408423 OK ( 26.01 sec) wfn_mix_loc-0.inp -17.18852592 OK ( 61.39 sec) wfn_mix_loc-1.inp -16.86459884 OK ( 30.98 sec) wfn_mix_loc-2.inp - OK ( 12.85 sec) wfn_mix_loc-3.inp - OK ( 19.12 sec) wfn_mix_loc_mark-0.inp -17.18852592 OK ( 95.28 sec) wfn_mix_loc_mark-1.inp -16.75084005 OK ( 5.61 sec) H2O_excit_emd.inp -16.6780673 OK ( 70.97 sec) H2O-delta-01.inp -16.81088193 OK ( 27.37 sec) H2O-delta-02.inp -17.17819891 OK ( 14.45 sec) H2O-delta-03.inp -16.81088186 OK ( 26.77 sec) H2O-delta-04.inp -17.17819855 OK ( 10.72 sec) H2O_added_mos_emd.inp -17.16616426 OK ( 12.13 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-rtp-3 (81 of 406) done in 568.59 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-sym-2 c_17_PtS.inp - OK ( 0.09 sec) c_17_rutile.inp - OK ( 0.06 sec) c_17_sCrFe.inp - OK ( 0.16 sec) c_17_SeTl.inp - OK ( 0.06 sec) c_17_Si2U3.inp - OK ( 0.06 sec) c_17_SiU3.inp - OK ( 0.05 sec) c_17_TCC.inp - OK ( 0.08 sec) c_17_ThH2.inp - OK ( 0.06 sec) c_17_V4Zn5.inp - OK ( 0.10 sec) c_17_zircon.inp - OK ( 0.07 sec) c_1_AsKSe2.inp - OK ( 0.09 sec) c_1_FeS2.inp - OK ( 0.10 sec) c_21_bainite.inp - OK ( 0.09 sec) c_21_bquartz.inp - OK ( 0.06 sec) c_21_CrSi2.inp - OK ( 0.07 sec) c_21_Mg2Ni.inp - OK ( 0.11 sec) c_22_Al5C3N.inp - OK ( 0.14 sec) c_22_bgraphite.inp - OK ( 0.07 sec) c_22_BN.inp - OK ( 0.08 sec) c_22_moissanite4.inp - OK ( 0.10 sec) c_22_moissanite6.inp - OK ( 0.07 sec) c_22_wurzite.inp - OK ( 0.07 sec) c_23_calcite.inp - OK ( 0.09 sec) c_23_Fe2P.inp - OK ( 0.06 sec) c_23_KAgCN2.inp - OK ( 0.12 sec) c_24_aLa.inp - OK ( 0.07 sec) c_24_AlB4Mg.inp - OK ( 0.08 sec) c_24_AlCCr2.inp - OK ( 0.11 sec) c_24_AlN3Ti4.inp - OK ( 0.11 sec) c_24_AsTi.inp - OK ( 0.10 sec) c_24_BNk.inp - OK ( 0.07 sec) c_24_CaCu5.inp - OK ( 0.08 sec) c_24_CaIn2.inp - OK ( 0.05 sec) c_24_CMo.inp - OK ( 0.10 sec) c_24_CoSn.inp - OK ( 0.06 sec) c_24_Ctb.inp - OK ( 0.07 sec) c_24_Cu2Te.inp - OK ( 0.06 sec) c_24_CuS.inp - OK ( 0.09 sec) c_24_graphite.inp - OK ( 0.07 sec) c_24_hcpA3.inp - OK ( 0.06 sec) c_24_idealo.inp - OK ( 0.07 sec) c_24_InNi2.inp - OK ( 0.07 sec) c_24_lavesC14.inp - OK ( 0.07 sec) c_24_lavesC36.inp - OK ( 0.11 sec) c_24_Li3N.inp - OK ( 0.06 sec) c_24_LiBC.inp - OK ( 0.06 sec) c_24_londsalite.inp - OK ( 0.08 sec) c_24_MoS2.inp - OK ( 0.06 sec) c_24_Na3As.inp - OK ( 0.05 sec) c_24_Ni3Sn.inp - OK ( 0.07 sec) c_24_NiAs.inp - OK ( 0.06 sec) c_24_sHex.inp - OK ( 0.05 sec) c_24_tridymite.inp - OK ( 0.07 sec) c_24_W2B5.inp - OK ( 0.09 sec) c_25_AgAuSe.inp - OK ( 0.08 sec) c_25_AlPS4.inp - OK ( 0.07 sec) c_25_BaS3.inp - OK ( 0.05 sec) c_27_aIrV.inp - OK ( 0.07 sec) c_27_aNp.inp - OK ( 0.07 sec) c_27_aS.inp - OK ( 0.09 sec) c_27_aU.inp - OK ( 0.06 sec) c_27_bP.inp - OK ( 0.05 sec) c_27_C3Cr7.inp - OK ( 0.16 sec) c_27_CaCl2.inp - OK ( 0.06 sec) c_27_CaTiO3.inp - OK ( 0.09 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-sym-2 (82 of 406) done in 5.11 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/Fist/regtest-excl-G ethanol_both_rcut10.0_e1-1_v1-1___G.inp -0.06387978907 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_G.inp -0.04744725265 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSG.inp -0.04108895606 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-1__SG.inp -0.05752149266 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-1_v1-2___G.inp -0.04857387726 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_G.inp -0.03214134084 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSG.inp -0.02578765968 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-2__SG.inp -0.04222019627 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-1_v1-3___G.inp -0.04592522616 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_G.inp -0.02949268975 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSG.inp -0.02314234085 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-3__SG.inp -0.03957487745 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-4___G.inp -0.04583909047 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_G.inp -0.02940655405 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSG.inp -0.02305635067 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-1_v1-4__SG.inp -0.03948888726 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-2_v1-1___G.inp -0.03582191002 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_G.inp -0.03158246052 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSG.inp -0.02734087286 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-1__SG.inp -0.03158032245 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-2___G.inp -0.02051599821 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_G.inp -0.01627654871 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSG.inp -0.01203957647 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-2__SG.inp -0.01627902607 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-3___G.inp -0.01786734712 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_G.inp -0.01362789762 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSG.inp -0.009394257642 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-3__SG.inp -0.01363370724 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-2_v1-4___G.inp -0.01778121143 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_G.inp -0.01354176192 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSG.inp -0.009308267461 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-4__SG.inp -0.01354771706 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-1___G.inp -0.02129298962 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_G.inp -0.01982741541 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSG.inp -0.01876089109 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-1__SG.inp -0.0202264653 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-2___G.inp -0.005987077806 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_G.inp -0.004521503598 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSG.inp -0.003459594703 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-2__SG.inp -0.004925168911 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-3_v1-3___G.inp -0.003338426715 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_G.inp -0.001872852507 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSG.inp -0.0008142758753 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-3_v1-3__SG.inp -0.002279850083 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-4___G.inp -0.003252291018 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_G.inp -0.00178671681 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSG.inp -0.0007282856936 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-4__SG.inp -0.002193859902 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-1___G.inp -0.01378596931 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_G.inp -0.01378596931 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSG.inp -0.01536533103 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-1__SG.inp -0.01536533103 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-2___G.inp 0.001519942503 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_G.inp 0.001519942503 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSG.inp -6.403464473e-05 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-2__SG.inp -6.403464472e-05 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-3___G.inp 0.004168593594 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_G.inp 0.004168593594 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSG.inp 0.002581284183 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-4_v1-3__SG.inp 0.002581284183 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-4_v1-4___G.inp 0.004254729291 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_G.inp 0.004254729291 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSG.inp 0.002667274365 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-4__SG.inp 0.002667274365 OK ( 0.19 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/Fist/regtest-excl-G (83 of 406) done in 10.35 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-dcdft-stress N2_t01.inp 327841.0137 OK ( 15.31 sec) N2_t02.inp 327915.2051 OK ( 12.89 sec) N2_t03.inp 327261.4346 OK ( 13.73 sec) N2_t04.inp 327915.2051 OK ( 12.95 sec) N2_t05.inp 276973.1451 OK ( 24.97 sec) N2_t06.inp -5025303.313 OK ( 15.76 sec) N2_t07.inp -5033707.601 OK ( 12.19 sec) N2_t08.inp -5025249.325 OK ( 17.05 sec) N2_t09.inp 687212.874 OK ( 16.65 sec) N2_t10.inp 690331.362 OK ( 22.61 sec) N2_t11.inp -4607465.488 OK ( 9.08 sec) N2_t12.inp -4607641.134 OK ( 8.80 sec) N2_t13.inp -4978537.942 OK ( 25.63 sec) N2_t14.inp -4978538.212 OK ( 41.62 sec) N2_t15.inp -4981203.985 OK ( 25.76 sec) N2_t16.inp -4981203.975 OK ( 19.86 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-dcdft-stress (84 of 406) done in 294.86 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/Fist/regtest-6 NaCl_fe.inp 1.270033791 OK ( 2.03 sec) water_3_ddist.inp 0.01243314906 OK ( 1.73 sec) JAC_distr.inp -123.3535437 OK ( 13.31 sec) H2O-32_PME_distr.inp -0.6115441813 OK ( 0.84 sec) cf_genpot.inp -0.4377479285 OK ( 0.50 sec) Si_tersoff_rcut.inp -4.410687231 OK ( 1.05 sec) Si_tersoff.inp -4.410687231 OK ( 0.67 sec) Si_tersoff_2.inp -1.687751308 OK ( 4.70 sec) Si_tersoff_3.inp -7.597279448 OK ( 0.84 sec) C_tersoff.inp -97.15456117 OK ( 0.28 sec) SiH_tersoff.inp -3.433439655 OK ( 0.11 sec) ethene_colv1_g.inp 0.006465626681 OK ( 1.47 sec) ethene_colv2_g.inp 0.01767438685 OK ( 1.41 sec) nh3-meta-1_g.inp 0.1103559725 OK ( 1.41 sec) water_3_ddist_g.inp 0.01243314906 OK ( 0.88 sec) water_3_dist_g.inp -0.000146090953 OK ( 0.91 sec) water_3_dist_centers.inp 0.0001236953569 OK ( 1.05 sec) water_3_dist_centers2.inp 0.00111776817 OK ( 0.87 sec) water_3_dist_centers3.inp 0.00396688629 OK ( 0.89 sec) cubane_15.inp 0.1143720633 OK ( 0.50 sec) cubane_0.inp 0.1143720633 OK ( 0.57 sec) pdb_kind_mass.inp 2 OK ( 0.05 sec) cf_genpot_debug.inp - OK ( 0.32 sec) uo2_buckmorse_nve.inp -50.76838906 OK ( 1.62 sec) water_3_dist_xyz.inp 0.0003678361904 OK ( 1.12 sec) argon_ext.inp 0.01844193736 OK ( 0.72 sec) extern_pot-test-01.inp -2.373498312 OK ( 0.14 sec) extern_pot-test-02.inp -2.373498312 OK ( 0.13 sec) extern_pot-test-03.inp -2.373498312 OK ( 0.16 sec) siepmann_sprik_top.inp -0.01384878753 OK ( 0.52 sec) siepmann_sprik_fcc.inp -0.005610226234 OK ( 0.44 sec) siepmann_sprik_OH.inp -0.07573957237 OK ( 0.57 sec) siepmann_sprik_H3O.inp -0.05598291509 OK ( 0.60 sec) siepmann_sprik_O.inp -0.05762036807 OK ( 0.61 sec) tabpot_total.inp -2.196556655 OK ( 0.99 sec) tabpot_cgo-cgo.inp 1.822518209 OK ( 0.76 sec) tabpot_cgo-res.inp -6.383543979 OK ( 0.65 sec) tabpot_res-res.inp 2.364469116 OK ( 0.82 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/Fist/regtest-6 (85 of 406) done in 46.25 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-gw-cubic scGW0_H2O_PBE_default_values.inp 17.2026 OK ( 12.71 sec) evGW_H2O_PBE_default_values.inp 17.5131 OK ( 7.56 sec) G0W0_H2O_PBE_GAPW.inp 16.6994 OK ( 8.72 sec) G0W0_H2O_PBE0.inp 16.7298 OK ( 11.77 sec) G0W0_H2O_PBE0_30_pts.inp 15.6066 OK ( 18.24 sec) G0W0_H2O_PBE0_30_pts_minimax_regularization.inp 15.965 OK ( 14.36 sec) scGW0_and_evGW_H2O_PBE0_trunc_minimax.inp -17.10848901 OK ( 5.95 sec) scGW0_H2O_PBE0_trunc_minimax_RI_HFX.inp -13.19109364 OK ( 6.53 sec) G0W0_H2O_PBE_periodic.inp 16.5558 OK ( 151.63 sec) G0W0_H2O_PBE_cholesky_off.inp 18.9691 OK ( 138.82 sec) G0W0_OH_PBE.inp 11.7935 OK ( 13.62 sec) G0W0_OH_PBE_svd.inp 11.7935 OK ( 12.92 sec) G0W0_OH_PBE_ADMM.inp 11.4881 OK ( 24.80 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-gw-cubic (86 of 406) done in 427.64 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-sym-5 c_8_aquartz.inp - OK ( 0.27 sec) c_8_Fe2P.inp - OK ( 0.06 sec) c_8_gSe.inp - OK ( 0.08 sec) c_8_Ni3S2.inp - OK ( 0.08 sec) c_9_LiNbO3.inp - OK ( 0.09 sec) c_9_moissanite.inp - OK ( 0.08 sec) c_9_NiS.inp - OK ( 0.08 sec) c_s24_CrCl3.inp - OK ( 0.11 sec) G_C1.inp - OK ( 0.06 sec) G_C2h.inp - OK ( 0.05 sec) G_C2.inp - OK ( 0.05 sec) G_C2v.inp - OK ( 0.06 sec) G_C3h.inp - OK ( 0.05 sec) G_C3.inp - OK ( 0.05 sec) G_C3v.inp - OK ( 0.06 sec) G_C4h.inp - OK ( 0.08 sec) G_C4.inp - OK ( 0.10 sec) G_C4v.inp - OK ( 0.12 sec) G_C5h.inp - OK ( 0.08 sec) G_C5.inp - OK ( 0.07 sec) G_C5v.inp - OK ( 0.07 sec) G_C6h.inp - OK ( 0.05 sec) G_C6.inp - OK ( 0.08 sec) G_C6v.inp - OK ( 0.08 sec) G_C7h.inp - OK ( 0.05 sec) G_C7.inp - OK ( 0.07 sec) G_C7v.inp - OK ( 0.07 sec) G_C8h.inp - OK ( 0.09 sec) G_C8.inp - OK ( 0.11 sec) G_C8v.inp - OK ( 0.07 sec) G_Ci.inp - OK ( 0.07 sec) G_Cinfv.inp - OK ( 0.06 sec) G_Cs.inp - OK ( 0.06 sec) G_D2d.inp - OK ( 0.04 sec) G_D2h.inp - OK ( 0.07 sec) G_D2.inp - OK ( 0.06 sec) G_D3d.inp - OK ( 0.05 sec) G_D3h.inp - OK ( 0.06 sec) G_D3.inp - OK ( 0.06 sec) G_D4d.inp - OK ( 0.06 sec) G_D4h.inp - OK ( 0.07 sec) G_D4.inp - OK ( 0.05 sec) G_D5d.inp - OK ( 0.06 sec) G_D5h.inp - OK ( 0.06 sec) G_D5.inp - OK ( 0.06 sec) G_D6d.inp - OK ( 0.05 sec) G_D6h.inp - OK ( 0.06 sec) G_D6.inp - OK ( 0.07 sec) G_D7d.inp - OK ( 0.06 sec) G_D7h.inp - OK ( 0.05 sec) G_D7.inp - OK ( 0.05 sec) G_D8d.inp - OK ( 0.06 sec) G_D8h.inp - OK ( 0.05 sec) G_D8.inp - OK ( 0.09 sec) G_Dinfh.inp - OK ( 0.06 sec) G_Ih.inp - OK ( 0.06 sec) G_I.inp - OK ( 0.11 sec) G_Kh.inp - OK ( 0.05 sec) G_Oh.inp - OK ( 0.07 sec) G_O.inp - OK ( 0.07 sec) G_S4.inp - OK ( 0.08 sec) G_S6.inp - OK ( 0.06 sec) G_S8.inp - OK ( 0.06 sec) G_Td.inp - OK ( 0.07 sec) G_Th.inp - OK ( 0.06 sec) G_T.inp - OK ( 0.08 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-sym-5 (87 of 406) done in 4.72 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-ec-stress N2_t01.inp 326443.5668 OK ( 11.49 sec) N2_t02.inp 326450.5789 OK ( 14.28 sec) N2_t03.inp 325833.1509 OK ( 17.00 sec) N2_t04.inp 327026.9706 OK ( 10.82 sec) N2_t05.inp -4999182.642 OK ( 13.89 sec) N2_t06.inp -5026118.086 OK ( 19.28 sec) N2_t07.inp -5097065.62 OK ( 18.79 sec) N2_t08.inp -4400202.654 OK ( 18.16 sec) N2_t08b.inp -5042434.3 OK ( 21.44 sec) N2_t09.inp -5062002.164 OK ( 15.67 sec) N2_t10.inp -4395820.902 OK ( 9.50 sec) N2_t11.inp -4992817.68 OK ( 13.38 sec) N2_t12.inp -5693682.745 OK ( 22.47 sec) N2_t13.inp -5686938.952 OK ( 21.11 sec) N2_t14.inp -5692088.322 OK ( 23.68 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-ec-stress (88 of 406) done in 250.97 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/SE/regtest H2O-MNDO.inp -351.4106285 OK ( 1.04 sec) c2h4.inp -311.7837339 OK ( 1.53 sec) ch2o.inp -475.5869878 OK ( 0.62 sec) ch4.inp -180.0547149 OK ( 0.23 sec) ch4-restart.inp -180.0547149 OK ( 0.09 sec) h2o.inp -348.5620132 OK ( 1.07 sec) h2o_lsd.inp -348.5620132 OK ( 2.18 sec) h2op.inp -325.3545797 OK ( 0.99 sec) hcn.inp -346.4968612 OK ( 1.21 sec) hf.inp -499.9850666 OK ( 1.60 sec) nh4.inp -256.9896545 OK ( 0.77 sec) st.inp -2068.332961 OK ( 6.05 sec) ch4-ot.inp -180.0547149 OK ( 3.10 sec) h2o_lsd-ot.inp -348.5620131 OK ( 27.12 sec) O-ROKS.inp -316.09952 OK ( 0.11 sec) O2-ROKS.inp -641.5694794 OK ( 2.69 sec) NO2-ROKS.inp -746.4119575 OK ( 2.24 sec) c2h4_rm1.inp -306.7650672 OK ( 0.24 sec) h2op_2.inp -329.2584342 OK ( 4.82 sec) h2po4.inp -2630.346133 OK ( 24.94 sec) geom.inp -5484.981154 OK ( 54.75 sec) b2h6_pm6.inp -191.2693215 OK ( 1.29 sec) ch2o_pm6.inp -440.2305129 OK ( 1.19 sec) hcn_pm6.inp -314.5286831 OK ( 0.97 sec) H2O-MNDOD.inp -351.4106285 OK ( 2.17 sec) hcl.inp -277.9825332 OK ( 1.13 sec) brcl.inp -421.7043924 OK ( 0.98 sec) sih_x.inp -96.26092844 OK ( 0.69 sec) sih_y.inp -96.26092844 OK ( 0.41 sec) tio.inp -349.2495412 OK ( 0.80 sec) tio_noheader.inp -349.2495412 OK ( 0.46 sec) H2O-MNDO-si.inp -351.4106285 OK ( 0.27 sec) H2O-MNDO-si-nc.inp -351.4106285 OK ( 0.28 sec) h2o_gks.inp -312.5023836 OK ( 0.46 sec) h2o_gks_p.inp -312.5025523 OK ( 6.84 sec) h2o_gks_e.inp -312.2850627 OK ( 6.11 sec) ice-ewald-mol.inp -2502.02062 OK ( 1.87 sec) ice-ewald-nomol.inp -2502.02062 OK ( 1.66 sec) ice-ewald-r_cut.inp -2502.018523 OK ( 1.59 sec) dimer_atprop.inp -697.0821151 OK ( 13.35 sec) h2o_vib.inp:Vib_freq 1922.908914 OK ( 22.40 sec) h2o_vib.inp:Vib_frc_const 0.1515236112 OK ( 22.40 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/SE/regtest (89 of 406) done in 224.69 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/SE/regtest-2-1 H2O-MNDO.inp -351.4106285 OK ( 0.99 sec) c2h4.inp -311.7837339 OK ( 1.42 sec) ch2o.inp -475.5869878 OK ( 0.40 sec) ch4.inp -180.0547149 OK ( 0.17 sec) ch4-restart.inp -180.0547149 OK ( 0.09 sec) h2o.inp -348.5620132 OK ( 1.35 sec) h2o_lsd.inp -348.5620132 OK ( 2.49 sec) h2op.inp -325.3545797 OK ( 0.96 sec) hcn.inp -346.4968612 OK ( 1.49 sec) hf.inp -499.9850666 OK ( 1.28 sec) nh4.inp -256.9896545 OK ( 0.66 sec) st.inp -2068.332961 OK ( 5.29 sec) ch4-ot.inp -180.0547149 OK ( 2.89 sec) h2o_lsd-ot.inp -348.5620131 OK ( 28.34 sec) O-ROKS.inp -316.09952 OK ( 0.16 sec) O2-ROKS.inp -641.5694794 OK ( 2.35 sec) NO2-ROKS.inp -746.4119576 OK ( 2.17 sec) hf_z.inp -499.2811363 OK ( 2.35 sec) h2o_meta.inp -12.75886154 OK ( 14.72 sec) H2O-PDDG.inp -327.8774772 OK ( 0.28 sec) b2h6_pm6.inp -191.2693215 OK ( 1.40 sec) ch2o_pm6.inp -440.2305129 OK ( 1.25 sec) hcn_pm6.inp -314.5286831 OK ( 1.12 sec) md.inp -233.396761 OK ( 7.79 sec) O2-ROKS-PM6.inp -580.1458878 OK ( 3.05 sec) hcl.inp -279.2212295 OK ( 12.43 sec) hcl_ot.inp -279.2245648 OK ( 139.68 sec) hcl_z.inp -279.2140302 OK ( 12.87 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/SE/regtest-2-1 (90 of 406) done in 249.47 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-cdft-diag He2-energy-diag.inp -4.892580811 OK ( 7.17 sec) He2-cdft-diag-1.inp -4.526329437 OK ( 4.03 sec) He2-cdft-diag-2.inp -4.526329531 OK ( 4.26 sec) He2-mixed-cdft-diag-1.inp 444.4931577 OK ( 3.86 sec) He2-mixed-cdft-diag-2.inp 0.1208649336 OK ( 3.95 sec) He2-mixed-cdft-diag-3.inp 444.4934713 OK ( 2.00 sec) He2-mixed-cdft-diag-5.inp 444.4934713 OK ( 1.59 sec) He2-mixed-cdft-diag-6.inp 34.27331399 OK ( 1.68 sec) He2-mixed-cdft-diag-7.inp 535.8698733 OK ( 1.60 sec) He2-cdft-alphabeta-diag-1.inp -3.044689112 OK ( 3.43 sec) He2-cdft-alphabeta-diag-2.inp -3.044689417 OK ( 3.70 sec) He2-mixed-cdft-alphabeta-diag-1.inp 5.100790202 OK ( 1.82 sec) He2-cdft-alphabeta-diag-md-1.inp -4.092821225 OK ( 28.97 sec) He2-cdft-alphabeta-diag-md-2.inp -4.332289335 OK ( 25.30 sec) He2-cdft-alphabeta-diag-md-3.inp -3.818257075 OK ( 43.52 sec) He2-cdft-alphabeta-diag-md-4.inp -4.04476455 OK ( 44.79 sec) He2-cdft-alphabeta-diag-3.inp -4.416814537 OK ( 13.51 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-cdft-diag (91 of 406) done in 195.17 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/LIBTEST/dbm dbm_blocks_01.inp 2.097890895e+10 OK ( 0.48 sec) dbm_blocks_02.inp 2.122917413e+10 OK ( 0.17 sec) dbm_blocks_03.inp 2.156153369e+10 OK ( 0.18 sec) dbm_blocks_04.inp 2.13044391e+10 OK ( 0.19 sec) dbm_blocks_05.inp 2.145548829e+10 OK ( 0.16 sec) dbm_blocks_06.inp 165599.6072 OK ( 0.06 sec) dbm_order_N.inp 1910924.895 OK ( 1.03 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/LIBTEST/dbm (92 of 406) done in 2.27 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-kp-hfx-ri-admm-2 hBN_gpw_pbe0.inp -8.627502655 OK ( 10.39 sec) LiH_gapw_pbex.inp -7.774042232 OK ( 22.48 sec) LiH_gpw_none.inp -5.383857047 OK ( 21.28 sec) LiH_gpw_none_kpsym.inp -5.383857047 OK ( 19.91 sec) hBN_gapw_lsd_stress.inp -12454.89248 OK ( 16.68 sec) diamond_admmp.inp -8.24488391 OK ( 15.29 sec) diamond_admms.inp -79.73800488 OK ( 18.68 sec) diamond_admmq.inp -50181.3878 OK ( 14.40 sec) H_debug.inp - OK ( 56.06 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-kp-hfx-ri-admm-2 (93 of 406) done in 195.16 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/LIBTEST/misc test_01.inp - OK ( 4.80 sec) test_02.inp - OK ( 0.99 sec) test_pw.inp - OK ( 0.18 sec) test_pw_02.inp - OK ( 0.06 sec) test_pw_03.inp - OK ( 0.04 sec) test_pw_04.inp - OK ( 2.99 sec) test_pw_05.inp - OK ( 0.04 sec) test_cp_fm_gemm_01.inp - OK ( 0.28 sec) test_cp_fm_gemm_02.inp - OK ( 1.40 sec) eig.inp - OK ( 0.08 sec) test_eri_mme_accuracy.inp - OK ( 1.55 sec) test_eri_mme_accuracy_longrange.inp - OK ( 1.78 sec) test_eri_mme_accuracy_yukawa.inp - OK ( 1.66 sec) test_eri_mme_performance.inp - OK ( 2.35 sec) test_minimax.inp - OK ( 0.64 sec) test_shg_integrals_01.inp - OK ( 2.32 sec) test_shg_integrals_02.inp - OK ( 0.55 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/LIBTEST/misc (94 of 406) done in 21.73 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-debug-4 h2o_dip01.inp -0.150643971 OK ( 57.58 sec) h2o_dip02.inp 0.1490383186 OK ( 13.43 sec) h2o_dip03.inp 0.1490383203 OK ( 9.53 sec) h2o_dip04.inp 0.1278917241 OK ( 12.86 sec) h2o_dip05.inp 0.08046314084 OK ( 16.56 sec) h2o_dip06a.inp 0.09406754787 OK ( 23.29 sec) h2o_dip06.inp 0.1132629666 OK ( 22.17 sec) h2o_dip07.inp 0.1712863223 OK ( 10.98 sec) h2o_dip08.inp 0.150416155 OK ( 11.53 sec) h2o_dip09.inp 0.1010812667 OK ( 17.71 sec) h2o_dip10.inp 0.1506442669 OK ( 24.32 sec) h2o_dip11.inp 0.08046596943 OK ( 15.19 sec) h2o_dip11b.inp 0.1046783639 OK ( 13.58 sec) h2o_dip12.inp 0.379667325 OK ( 22.62 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-debug-4 (95 of 406) done in 271.35 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/LIBTEST/dbcsr dbcsr_mm_blas.inp - OK ( 4.30 sec) dbcsr_multistack.inp - OK ( 1.55 sec) dbcsr_types.inp - OK ( 0.62 sec) dbcsr_blocks_01.inp 2.097890895e+10 OK ( 10.14 sec) dbcsr_blocks_02.inp 2.122917413e+10 OK ( 6.49 sec) dbcsr_blocks_03.inp 2.156153369e+10 OK ( 1.26 sec) dbcsr_blocks_04.inp 2.13044391e+10 OK ( 3.19 sec) dbcsr_blocks_05.inp 2.145548829e+10 OK ( 4.87 sec) dbcsr_blocks_06.inp 165599.6072 OK ( 0.89 sec) dbcsr_types_01.inp 215164151.1 OK ( 6.89 sec) dbcsr_types_02.inp 215164151.1 OK ( 0.22 sec) dbcsr_types_03.inp 215164151.1 OK ( 0.18 sec) dbcsr_types_04.inp 215164151.1 OK ( 0.29 sec) dbcsr_types_05.inp 215164151.1 OK ( 0.28 sec) dbcsr_io_1.inp - OK ( 0.06 sec) dbcsr_order_N.inp 1910924.895 OK ( 2.64 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/LIBTEST/dbcsr (96 of 406) done in 43.89 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-kg H2_MD.inp -3.154884332 OK ( 17.07 sec) H2_MD-2.inp -3.154886955 OK ( 13.71 sec) H2_MD-3.inp -2.128219668 OK ( 9.08 sec) H2-libxc.inp -3.045353064 OK ( 2.46 sec) H2-libxc-gapw.inp -3.351366612 OK ( 5.33 sec) H2-libxc-gapw_xc.inp -3.041149903 OK ( 2.00 sec) H2-libxc-gapw-stress.inp -3.351366612 OK ( 6.37 sec) H2-libxc-gapw_xc-stress.inp -3.041149903 OK ( 2.62 sec) H2-kg-mgga-gapw-stress.inp:M011 -3.35147138 OK ( 10.95 sec) H2-kg-mgga-gapw-stress.inp:M031 -16277.91331 OK ( 10.95 sec) H2-kg-mgga-gapw_xc-stress.inp:M011 -3.041202619 OK ( 3.24 sec) H2-kg-mgga-gapw_xc-stress.inp:M031 -135539.2361 OK ( 3.24 sec) H2-libxc-ot.inp -3.045353064 OK ( 7.15 sec) H2-libxc-diag.inp -3.045353064 OK ( 2.48 sec) geo-phase-1.inp -2.229629395 OK ( 17.85 sec) geo-phase-2.inp - OK ( 0.15 sec) H2_KG-1.inp -3.085715087 OK ( 1.39 sec) H2_KG-1-gapw.inp -3.101412367 OK ( 1.40 sec) H2_KG-1-gapw_xc.inp -3.079835027 OK ( 1.63 sec) H2_KG-1-gapw-stress.inp -3.101412367 OK ( 1.48 sec) H2_KG-1-gapw_xc-stress.inp -3.079835027 OK ( 1.83 sec) H2_KG-2.inp -3.226998417 OK ( 5.79 sec) H2_H2O-xcLC.inp -18.14382555 OK ( 9.96 sec) H2_H2O-xcLLP.inp -18.14353497 OK ( 6.74 sec) H2_H2O-xcPW86.inp -18.14304334 OK ( 6.21 sec) H2_H2O-xcPW91.inp -18.14266822 OK ( 6.94 sec) H2_H2O-xcT92.inp -18.14372464 OK ( 7.17 sec) H2_H2O_ks.inp -18.13022962 OK ( 9.49 sec) H2_H2O_lsks.inp -18.13022586 OK ( 8.93 sec) H2-none.inp -3.359679868 OK ( 7.37 sec) H2_H2O-vdW.inp -18.14900339 OK ( 9.41 sec) H2_H2O-lri.inp 0.000114577697 OK ( 12.43 sec) H2_H2O-kglri.inp -18.315743 OK ( 7.81 sec) H2_H2O-kglri-gapw.inp -18.31452816 OK ( 11.02 sec) H2_H2O-kglri-gapw_xc.inp -18.31476873 OK ( 11.25 sec) H2_H2O-kglri-gapw-stress.inp - RUNTIME FAIL ( 6.94 sec) H2_H2O-kglri-gapw_xc-stress.inp -18.31476867 OK ( 19.70 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-kg (97 of 406) done in 269.54 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-sym-1 c_10_aB.inp - OK ( 0.24 sec) c_10_Al3Ni2.inp - OK ( 0.10 sec) c_10_aSm.inp - OK ( 0.07 sec) c_10_BaPtSb.inp - OK ( 0.06 sec) c_10_bB.inp - OK ( 0.41 sec) c_10_Bi2Te3.inp - OK ( 0.05 sec) c_10_bO2.inp - OK ( 0.04 sec) c_10_CaC6.inp - OK ( 0.06 sec) c_10_caswellsiverite.inp - OK ( 0.05 sec) c_10_Fe7W6.inp - OK ( 0.10 sec) c_10_H3Ho.inp - OK ( 0.09 sec) c_10_hgraphite.inp - OK ( 0.07 sec) c_10_LiNbO3.inp - OK ( 0.13 sec) c_10_Mo2B5.inp - OK ( 0.07 sec) c_10_omega.inp - OK ( 0.06 sec) c_10_WC.inp - OK ( 0.06 sec) c_12_Al2CdS4.inp - OK ( 0.05 sec) c_12_BPO4.inp - OK ( 0.06 sec) c_13_MoNi4.inp - OK ( 0.05 sec) c_13_PdS.inp - OK ( 0.07 sec) c_13_Te4Ti5.inp - OK ( 0.04 sec) c_14_cristaobalite.inp - OK ( 0.06 sec) c_14_keatite.inp - OK ( 0.08 sec) c_14_ST12.inp - OK ( 0.05 sec) c_15_BaS3.inp - OK ( 0.04 sec) c_15_chalcopyrite.inp - OK ( 0.05 sec) c_15_PZT.inp - OK ( 0.04 sec) c_15_stannite.inp - OK ( 0.05 sec) c_17_Al2Cu.inp - OK ( 0.06 sec) c_17_Al3Ti.inp - OK ( 0.04 sec) c_17_Al3Zr.inp - OK ( 0.06 sec) c_17_Al4Ba.inp - OK ( 0.04 sec) c_17_anatase.inp - OK ( 0.05 sec) c_17_aPa.inp - OK ( 0.03 sec) c_17_AsCuSiZr.inp - OK ( 0.05 sec) c_17_AuCu.inp - OK ( 0.04 sec) c_17_B50.inp - OK ( 0.16 sec) c_17_bBeO.inp - OK ( 0.05 sec) c_17_BCT5Si.inp - OK ( 0.04 sec) c_17_bNp.inp - OK ( 0.04 sec) c_17_bSn.inp - OK ( 0.04 sec) c_17_bU.inp - OK ( 0.05 sec) c_17_Cu2Sb.inp - OK ( 0.06 sec) c_17_CuTi3.inp - OK ( 0.08 sec) c_17_Ga2Hf.inp - OK ( 0.05 sec) c_17_gCuTi.inp - OK ( 0.05 sec) c_17_HoCoGa5.inp - OK ( 0.05 sec) c_17_In2S3.inp - OK ( 0.07 sec) c_17_In.inp - OK ( 0.04 sec) c_17_Ir3Si.inp - OK ( 0.04 sec) c_17_Mn12Th.inp - OK ( 0.06 sec) c_17_Mn3O4.inp - OK ( 0.06 sec) c_17_MoB.inp - OK ( 0.05 sec) c_17_MoSi2.inp - OK ( 0.04 sec) c_17_N2.inp - OK ( 0.03 sec) c_17_NbNi8.inp - OK ( 0.05 sec) c_17_NbP.inp - OK ( 0.04 sec) c_17_PbO.inp - OK ( 0.04 sec) c_17_PPr4.inp - OK ( 0.08 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-sym-1 (98 of 406) done in 3.94 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/Fist/regtest-4 acn.inp -0.1881815957 OK ( 1.34 sec) nh3-meta-1.inp 0.1103559725 OK ( 1.51 sec) nh3-meta-ref.inp - OK ( 0.30 sec) nh3-meta-ref2.inp - OK ( 0.13 sec) nh3-meta-2.inp 0.1036620339 OK ( 1.80 sec) ethene_colv0.inp 0.006463893108 OK ( 2.58 sec) ethene_colv1.inp 0.006465626681 OK ( 1.39 sec) ethene_colv1_npt.inp 0.001718956888 OK ( 1.26 sec) ethene_colv2.inp 0.01767438685 OK ( 1.04 sec) ethene_colv2_npt.inp 0.003927839725 OK ( 1.06 sec) H2O-32_SPME_fp.inp -0.5735009081 OK ( 1.42 sec) H2O-restraint.inp 0.00160734238 OK ( 0.17 sec) ethene-restraint.inp 0.0008139311331 OK ( 0.32 sec) ethene-restraint2.inp 0.0008139311331 OK ( 0.25 sec) ethene-no-restraint.inp 0.0008004261709 OK ( 0.20 sec) ethene-ck-restraint.inp 0.0008004261709 OK ( 0.24 sec) H2O-restraint_3x3.inp 0.0007691554211 OK ( 0.13 sec) nh3-restraint4x6.inp 0.005036643722 OK ( 0.23 sec) nh3-restraint-fixd.inp 0.002764791319 OK ( 0.23 sec) loop.inp -1.109752142 OK ( 0.34 sec) pentadiene.inp 0.03471293069 OK ( 0.17 sec) cyhex.inp 0.03344674451 OK ( 0.19 sec) cycbut.inp 0.1466999556 OK ( 0.19 sec) H2O-1.inp -0.0001707547128 OK ( 0.30 sec) H2O-2-mul0.inp -0.0001707547128 OK ( 0.27 sec) H2O-2-ovwr.inp -0.0001707547128 OK ( 0.21 sec) H2O-2-multi.inp -0.0001707547128 OK ( 0.29 sec) H2O-2-multi-pw.inp -0.0001707547128 OK ( 0.33 sec) h2o2_amber.inp 0.03791021745 OK ( 0.10 sec) gly_amber.inp -0.007347946905 OK ( 0.14 sec) mol_amber.inp -0.00785339124 OK ( 0.11 sec) acn_respa.inp -0.1612282397 OK ( 1.22 sec) nh3-restraint-fixd-2.inp 0.0010863072 OK ( 0.28 sec) nh3_wat-restraint-fixd-3.inp -0.0061030813 OK ( 0.84 sec) nh3_wat-restraint-fixd-4.inp -0.006103082 OK ( 0.41 sec) nh3_bfgs.inp -6.37288e-05 OK ( 0.33 sec) nh3_bfgs_r.inp -6.37306e-05 OK ( 0.31 sec) ethene_colv1_growth.inp 0.01249728763 OK ( 1.51 sec) ethene_colv1_growth_lim.inp 0.008771620652 OK ( 1.40 sec) H2O-restraint_2.inp 0.0002002514784 OK ( 0.38 sec) H2O-restraint_2r.inp 0.0002322717785 OK ( 0.38 sec) nh3-meta-walks_1.inp 0.000709668226 OK ( 1.26 sec) nh3-meta-walks_2.inp 0.01164271669 OK ( 1.35 sec) nh3-meta-walks_1r.inp 0.009558684015 OK ( 1.77 sec) nh3-meta-walks_2r.inp 0.01466335265 OK ( 1.91 sec) H2O-meta-combine.inp 0.001031178118 OK ( 0.51 sec) lewis.inp -25.42349944 OK ( 0.61 sec) test_combine.inp 0.0009719808228 OK ( 1.67 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/Fist/regtest-4 (99 of 406) done in 34.39 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-ot-1 H2O.inp -17.13993295 OK ( 6.56 sec) H2O-print.inp -17.13993294 OK ( 11.26 sec) H2O-OT-1.inp -17.13993289 OK ( 4.52 sec) H2O-OT-2.inp -17.13993271 OK ( 2.88 sec) H2O-OT-3.inp -17.14010566 OK ( 9.17 sec) H2O-OT-4.inp -17.13983665 OK ( 3.55 sec) H2O-OT-5.inp -17.1402812 OK ( 1.91 sec) H2-1.inp -0.956353661 OK ( 7.17 sec) H2-2.inp -0.9315904261 OK ( 4.24 sec) H2-3.inp -0.9576445989 OK ( 5.50 sec) Ar-14.inp -20.95260104 OK ( 1.79 sec) Ar-15.inp -20.94915329 OK ( 1.06 sec) Ar-16.inp -20.95260104 OK ( 0.48 sec) Ar-17.inp -20.9491533 OK ( 3.86 sec) Ar-18.inp -20.95260104 OK ( 0.40 sec) Ar-19.inp -20.9491533 OK ( 1.00 sec) Ar-20.inp -20.95260104 OK ( 0.47 sec) Ar-21.inp -20.9491533 OK ( 1.11 sec) H2O-7.inp -16.61131961 OK ( 1.48 sec) H2O-8.inp -16.81101121 OK ( 17.60 sec) H2O-9.inp -16.81101158 OK ( 7.78 sec) H2O-10.inp -16.81101158 OK ( 0.97 sec) H2O-OT-ASPC-1.inp -17.13993295 OK ( 11.35 sec) H2O-OT-ASPC-2.inp -17.13994191 OK ( 5.78 sec) H2O-OT-ASPC-3.inp -17.13994199 OK ( 9.47 sec) H2O-OT-ASPC-4.inp -17.13994198 OK ( 8.43 sec) H2O-OT-ASPC-5.inp -17.13993069 OK ( 4.89 sec) H2O-OT-ASPC-6.inp -17.13941008 OK ( 4.41 sec) H2O-bs_input.inp -17.13993294 OK ( 3.11 sec) H2O-broyden-1.inp -17.16150836 OK ( 12.45 sec) H2O-broyden-2.inp -17.16049548 OK ( 12.00 sec) H2O-inverse_up.inp -17.14017488 OK ( 12.45 sec) H2O-magnetic.inp - OK ( 5.64 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-ot-1 (100 of 406) done in 184.74 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-dm-ls-scf-3 H2O-32-dftb-ls-7.inp -65.15650888 OK ( 6.01 sec) H2O-32-dftb-ls-8.inp -65.15650917 OK ( 3.63 sec) H2O-32-dftb-trs4-dyn.inp -32.57418613 OK ( 2.25 sec) H2_curvy-1.inp -27.80868729 OK ( 2.77 sec) H2_curvy-2.inp -27.80868729 OK ( 4.82 sec) H2_curvy-3.inp -27.80868729 OK ( 2.45 sec) H2O-chebyshev-01.inp -32.57418745 OK ( 18.96 sec) H2O-ewindow-01.inp -17.17845907 OK ( 7.68 sec) H2O-dft-ecube.inp -51.49612315 OK ( 18.25 sec) H2O-dipole.inp 0.4862112 OK ( 5.12 sec) H2O-restart-write.inp -51.49612315 OK ( 8.70 sec) H2O-restart-read.inp -51.49612342 OK ( 3.21 sec) H2O-restart-read-curvy.inp -51.49612407 OK ( 4.11 sec) H2O-curvy-prop.inp -17.16392679 OK ( 9.14 sec) H2O-dftb-tc2-1.inp -65.15650935 OK ( 4.18 sec) H2O-dftb-tc2-2.inp -65.15650935 OK ( 3.47 sec) ch4_DIIS-TRS4.inp -7.995026751 OK ( 3.58 sec) cho_DIIS-TRS4.inp -22.13702802 OK ( 10.12 sec) C_TRS4.inp -5.308653948 OK ( 71.87 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-dm-ls-scf-3 (101 of 406) done in 190.31 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QMMM/SE/regtest water_3.inp -12.77734717 OK ( 3.49 sec) mol.inp -71.38319575 OK ( 17.23 sec) h2_dbg_0.inp -0.007521270062 OK ( 0.41 sec) h2_dbg_1.inp 0.07449104436 OK ( 0.50 sec) h2_dbg_-2_2.inp -316.5142764 OK ( 0.12 sec) h2_dbg_-2.inp -14.74473538 OK ( 0.52 sec) water_3_fdbg.inp -348.9415046 OK ( 5.74 sec) water_3_fdbg_inv.inp -352.1282891 OK ( 6.81 sec) water_3_full.inp -12.81907199 OK ( 3.79 sec) water_3_full_num.inp -12.81907197 OK ( 3.96 sec) water_3_NOwalls.inp -12.79070273 OK ( 18.16 sec) water_3_walls.inp -12.77641355 OK ( 20.42 sec) water_3_walls_q.inp -12.78669775 OK ( 19.19 sec) zwitt.inp -33.63388758 OK ( 42.03 sec) mol_CSVR_gen1.inp -37.69049291 OK ( 7.57 sec) mol_CSVR_gen2.inp -37.67509074 OK ( 7.63 sec) mol_CSVR_gen3.inp -37.7007452 OK ( 8.40 sec) mol_sph_cut.inp -70.70969683 OK ( 7.22 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QMMM/SE/regtest (102 of 406) done in 173.18 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-plus_u H2O-rks-diag.inp 0.008103881426 OK ( 7.55 sec) H2O-rks-otcg.inp 0.008104246195 OK ( 15.88 sec) H2O-uks-diag.inp 0.007082609769 OK ( 5.76 sec) H2O-uks-otcg.inp 0.007082567453 OK ( 15.66 sec) H2O-rks-diag-mulliken.inp 0.0401646103 OK ( 5.25 sec) H2O-rks-otcg-mulliken.inp 0.04016161498 OK ( 29.11 sec) H2O-uks-diag-mulliken.inp 0.04340510176 OK ( 5.17 sec) H2O-uks-otcg-mulliken.inp 0.04340807276 OK ( 55.96 sec) H2O-rks-diag-lowdin.inp 0.07674874415 OK ( 4.30 sec) H2O-rks-otcg-lowdin.inp 0.07674870925 OK ( 0.87 sec) H2O-uks-diag-lowdin.inp 0.08364867485 OK ( 4.24 sec) H2O-uks-otcg-lowdin.inp 0.08364906016 OK ( 6.48 sec) H2O-rks-u_ramping.inp 0.04016322998 OK ( 16.48 sec) H2O-uks-u_ramping.inp 0.04016761449 WRONG RESULT ( 38.98 sec) H2O-rks-u_ramping_reset.inp 0.04016218152 OK ( 27.42 sec) H2O-uks-u_ramping_reset.inp 0.04016674741 OK ( 59.42 sec) H2O-rks-diag_kpforce.inp - OK ( 13.25 sec) H2O-rks-diag-lowdin_force.inp - OK ( 3.44 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-plus_u (103 of 406) done in 315.22 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-ls-rtp H2O-ls-emd.inp -17.08906866 OK ( 19.66 sec) H2O-ls-emd-ewindow.inp 2.23001755e-06 OK ( 8.81 sec) H2O-ls-emd-ngs.inp -17.05272806 OK ( 6.62 sec) H2O-ls-rtp-bch.inp -17.08907707 OK ( 5.97 sec) H2O-ls-rtp.inp -17.08907733 OK ( 17.28 sec) H2O-ls-rtp-scf-restart.inp -17.08907733 OK ( 2.94 sec) H2O-ls-emd-scf-restart.inp -17.08906866 OK ( 6.15 sec) H2O-ls-emd-mcweeny.inp -17.08906866 OK ( 15.28 sec) H2O-ls-emd-mcweeny-rt-restart.inp -17.08905987 OK ( 7.97 sec) emd-KG.inp -18.11820187 OK ( 16.31 sec) H2plus-ls-rtp.inp -0.5280970645 OK ( 14.45 sec) H2plus-ls-rtp2.inp -0.536241617 OK ( 10.80 sec) H2O-ls-emd-mixing.inp -17.08894042 OK ( 60.22 sec) Ar_mixed_aa_planar-rtp-osc-field.inp -21.07372557 OK ( 41.21 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-ls-rtp (104 of 406) done in 233.66 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/Fist/regtest-1-4 multipole_dip_qu.dbg_f.inp 0.04511253985 OK ( 0.87 sec) multipole_dip_qu.dbg_f_real.inp 0.04511287382 OK ( 4.16 sec) multipole_dip_qu.dbg_f_rec.inp -2.068221929 OK ( 1.42 sec) multipole_dipole.dbg_f.inp -0.3863523169 OK ( 1.10 sec) multipole_dipole.dbg_f_real.inp -0.3863519829 OK ( 1.62 sec) multipole_dipole.dbg_f_rec.inp -0.3875468693 OK ( 2.11 sec) multipole_quadrupole.dbg_f.inp -0.9649256212 OK ( 1.28 sec) multipole_quadrupole.dbg_f_real.inp -0.9649256212 OK ( 3.48 sec) multipole_quadrupole.dbg_f_rec.inp -1.026475286 OK ( 2.16 sec) deca_ala_avg2.inp -1.046403931 OK ( 0.52 sec) deca_ala_noavg.inp -1.036150905 OK ( 0.34 sec) multipole_ch_dip.dbg_st.inp 1.3965e-08 OK ( 1.31 sec) multipole_ch_dip_qu.dbg_st.inp 3.626e-08 OK ( 0.89 sec) multipole_ch_qu.dbg_st.inp 5.1372e-08 OK ( 0.63 sec) multipole_charge.dbg_st.inp 1.738e-09 OK ( 0.22 sec) multipole_dip_qu.dbg_st.inp 3.2585e-08 OK ( 0.89 sec) multipole_dipole.dbg_st.inp 1.066e-08 OK ( 1.52 sec) multipole_quadrupole.dbg_st.inp 5.7906e-08 OK ( 1.63 sec) water_charge_no_array.inp -0.0003964367484 OK ( 1.94 sec) water_charge_array.inp -0.0003964367484 OK ( 1.79 sec) water_charge_no_array_ewald.inp -0.0003964974328 OK ( 0.80 sec) water_charge_array_ewald.inp -0.0003964974328 OK ( 0.83 sec) water_charge_no_array_pme.inp -0.0003964366851 OK ( 2.34 sec) water_charge_array_pme.inp -0.0003964366851 OK ( 1.92 sec) argon_atprop.inp -0.2112299639 OK ( 0.76 sec) water_atprop_spme.inp 0.003747604587 OK ( 2.12 sec) water_atprop_pme.inp 0.003755557608 OK ( 2.80 sec) water_atprop_ewald.inp 0.003756647045 OK ( 1.04 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/Fist/regtest-1-4 (105 of 406) done in 42.50 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-libxc H2O-hybrid-b3lyp_libxc_uks.inp -76.41035427 OK ( 5.66 sec) H2O-hybrid-b3lyp_libxc.inp -76.41035427 OK ( 2.57 sec) H2O-hybrid-wb97mv-libxc.inp -76.39611446 OK ( 8.88 sec) H2O-hybrid-cam-lda0.inp -76.47215215 OK ( 2.25 sec) H2O-tpssx_libxc.inp -33.88300963 OK ( 6.41 sec) diamond_br89_libxc_uks.inp -11.06630329 OK ( 14.07 sec) diamond_br89_libxc.inp -11.06581139 OK ( 7.98 sec) H2O-tpss_lsd.inp -34.34060246 OK ( 12.16 sec) H2O-hybrid-wb97x2lp-libxc.inp -16.899494 OK ( 10.93 sec) H2O-hybrid-wb97x2tqz-libxc.inp -16.91942408 OK ( 5.74 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-libxc (106 of 406) done in 76.65 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/xTB/regtest-1 ch2o.inp -7.844565703 OK ( 7.84 sec) ch2o_geo.inp -7.846529422 OK ( 1.13 sec) ch2o_lsd.inp -7.196501824 OK ( 10.85 sec) ch2o_smear.inp -7.197538504 OK ( 8.03 sec) tmol.inp -41.90845661 OK ( 6.80 sec) h2.inp -1.034582236 OK ( 2.38 sec) h2_kab.inp -0.9981670761 OK ( 1.61 sec) h2o-md.inp -185.1438361 OK ( 14.63 sec) h2o_str.inp -5.765246732 OK ( 7.52 sec) h2o_strsym.inp - OK ( 8.56 sec) h2o-atprop.inp -185.1626001 OK ( 13.43 sec) h2o-atprop0.inp -187.4549931 OK ( 2.77 sec) si_geo.inp -14.51194887 OK ( 6.37 sec) si_kp.inp -14.73191475 OK ( 10.72 sec) h2o_dimer.inp -11.54506384 OK ( 7.95 sec) ghost.inp -1.034582219 OK ( 0.39 sec) tcif.inp -27.71649843 OK ( 6.41 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/xTB/regtest-1 (107 of 406) done in 117.39 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-stda-force h2o_f01.inp -17.04837835 OK ( 49.75 sec) h2o_f02.inp -17.10271326 OK ( 53.70 sec) h2o_f03.inp -17.00411158 OK ( 56.93 sec) h2o_f04.inp -17.04707452 OK ( 51.91 sec) h2o_f05.inp -17.24250916 OK ( 29.43 sec) h2o_f06.inp -17.24250916 OK ( 28.50 sec) h2o_f07.inp -17.23463664 OK ( 35.42 sec) h2o_f08a.inp -17.23033099 OK ( 39.10 sec) h2o_f08b.inp -17.23207214 OK ( 37.18 sec) CH2O_stda-xtb-s_virtual_shift.inp:TDDFPT_Check_Energy 0.077915833 OK ( 17.45 sec) CH2O_stda-xtb-s_virtual_shift.inp:TDDFPT_Check_Osc_Strength 1.0083285e-11 OK ( 17.45 sec) water_xTB_virtual_shift.inp:TDDFPT_Check_Energy 0.23616331 OK ( 24.02 sec) water_xTB_virtual_shift.inp:TDDFPT_Check_Osc_Strength 0.27440134 OK ( 24.02 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-stda-force (108 of 406) done in 464.86 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-rpa-cubic-scaling-2 H2O_md.inp -17.13927411 OK ( 18.63 sec) H2O_md_periodic.inp -17.15231032 OK ( 19.75 sec) H2O_dh_admm.inp -17.3969899 OK ( 19.88 sec) H2O_dh_meta.inp -17.17027964 OK ( 40.92 sec) H2O_dh_stress.inp 247150.9762 OK ( 23.09 sec) CH3_md_admm.inp -7.3584429 OK ( 32.63 sec) CH3_md_periodic.inp -6.82636455 OK ( 39.22 sec) H2O_added_mos.inp - OK ( 22.12 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-rpa-cubic-scaling-2 (109 of 406) done in 216.24 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-tddfpt-os H2O_df0.inp:TDDFPT_Check_Energy 0.59300779 OK ( 10.61 sec) H2O_df0.inp:TDDFPT_Check_Osc_Strength 0.3026024 OK ( 10.61 sec) H2O_df1.inp:TDDFPT_Check_Energy 0.59300779 OK ( 2.38 sec) H2O_df1.inp:TDDFPT_Check_Osc_Strength 0.3026024 OK ( 2.38 sec) H2O_df2.inp:TDDFPT_Check_Energy 0.59300779 OK ( 2.55 sec) H2O_df2.inp:TDDFPT_Check_Osc_Strength 43.764688 OK ( 2.55 sec) H2O_df3.inp:TDDFPT_Check_Energy 0.59300779 OK ( 2.61 sec) H2O_df3.inp:TDDFPT_Check_Osc_Strength 2.0716472 OK ( 2.61 sec) H2O_df4.inp:TDDFPT_Check_Energy 0.59300779 OK ( 2.67 sec) H2O_df4.inp:TDDFPT_Check_Osc_Strength 0.34970609 OK ( 2.67 sec) NO_df0.inp:TDDFPT_Check_Energy 0.31464224 OK ( 17.80 sec) NO_df0.inp:TDDFPT_Check_Osc_Strength 0.00043376801 OK ( 17.80 sec) NO_df1.inp:TDDFPT_Check_Energy 0.31464224 OK ( 14.18 sec) NO_df1.inp:TDDFPT_Check_Osc_Strength 0.00043376801 OK ( 14.18 sec) NO_df2.inp:TDDFPT_Check_Energy 0.31464224 OK ( 15.12 sec) NO_df2.inp:TDDFPT_Check_Osc_Strength 0.18406189 OK ( 15.12 sec) NO_df3.inp:TDDFPT_Check_Energy 0.31464224 OK ( 13.46 sec) NO_df3.inp:TDDFPT_Check_Osc_Strength 0.00043785886 OK ( 13.46 sec) NO_df4.inp:TDDFPT_Check_Energy 0.31464224 OK ( 14.34 sec) NO_df4.inp:TDDFPT_Check_Osc_Strength 0.00020832769 OK ( 14.34 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-tddfpt-os (110 of 406) done in 191.43 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-nmr-6 ch4-gapw-1.inp 332.896 OK ( 17.81 sec) ch4-gapw-2.inp 333.015 OK ( 6.14 sec) ch4-gapw-3.inp 333.051 OK ( 11.03 sec) ch4-gapw-4.inp 333.493 OK ( 8.57 sec) ch4-gapw-5.inp 290.901 OK ( 3.04 sec) no-gapw-1.inp 1634.5 OK ( 19.73 sec) no-gapw-2.inp 13170.6 OK ( 5.28 sec) no-gapw-3.inp 13191.1 OK ( 9.49 sec) no-gapw-4.inp 320.768 OK ( 23.35 sec) no-gapw-5.inp 16350.2 OK ( 14.22 sec) ch4-gapw-1-distributed.inp 332.896 OK ( 15.97 sec) ch4-gapw-1-replicated.inp 332.896 OK ( 9.26 sec) no-gapw-1-distributed.inp 1586.56 OK ( 22.69 sec) no-gapw-1-replicated.inp 1586.56 OK ( 35.22 sec) w2_qmmm-1.inp 229.358 OK ( 15.87 sec) w2_qmmm-2.inp 230.058 OK ( 12.73 sec) w2_qmmm-3.inp 230.14 OK ( 4.84 sec) ch4-gapw-gpw-1.inp 163.314 OK ( 6.94 sec) no-gapw-gpw-1.inp 1618.59 OK ( 10.09 sec) h2-gapw-1.inp 23.6339 OK ( 2.49 sec) ch3m-gapw-1.inp 424.976 OK ( 4.61 sec) ch3p-gapw-1.inp 692.084 OK ( 5.96 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-nmr-6 (111 of 406) done in 265.34 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-tddfpt-static CH3_tddfpt_smeared_occ.inp:TDDFPT_Check_Energy 0.4909475 OK ( 17.07 sec) CH3_tddfpt_smeared_occ.inp:TDDFPT_Check_Osc_Strength 0.15958992 OK ( 17.07 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-tddfpt-static (112 of 406) done in 34.14 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-tddfpt-rse-1 h2o_01.inp:TDDFPT_Check_Energy 0.87482652 OK ( 8.28 sec) h2o_01.inp:TDDFPT_Check_Osc_Strength 0.35029742 OK ( 8.28 sec) h2o_02.inp:TDDFPT_Check_Energy 26.436552 OK ( 4.11 sec) h2o_02.inp:TDDFPT_Check_Osc_Strength 0.034649099 OK ( 4.11 sec) h2o_03.inp:TDDFPT_Check_Energy 0.48948289 OK ( 3.52 sec) h2o_03.inp:TDDFPT_Check_Osc_Strength 0.069340881 OK ( 3.52 sec) h2o_04.inp:TDDFPT_Check_Energy 27.181802 OK ( 7.06 sec) h2o_04.inp:TDDFPT_Check_Osc_Strength 0.040832168 OK ( 7.06 sec) h2o_05.inp:TDDFPT_Check_Energy 0.6565553 OK ( 20.27 sec) h2o_05.inp:TDDFPT_Check_Osc_Strength 0.24003182 OK ( 20.27 sec) h2o_06.inp:TDDFPT_Check_Energy 27.183828 OK ( 11.79 sec) h2o_06.inp:TDDFPT_Check_Osc_Strength 0.039939287 OK ( 11.79 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-tddfpt-rse-1 (113 of 406) done in 110.05 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-debug-1 h2o_dipole.inp 0.9089276367 OK ( 23.39 sec) h2o_polar.inp 16.63476914 OK ( 30.61 sec) h2o_pdip.inp 0.9610185618 OK ( 29.36 sec) h2o_periodic.inp 13.97414407 OK ( 27.43 sec) h2o_gga.inp 16.51424715 OK ( 33.13 sec) h2o_gapw.inp 17.06084534 OK ( 21.07 sec) h2o_gapw_xc.inp 17.06560589 OK ( 23.67 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-debug-1 (114 of 406) done in 188.65 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-hfx-periodic H2O-trunc-2.inp -75.99943505 OK ( 5.74 sec) H2O-trunc-auto.inp -75.99943505 OK ( 3.50 sec) H2O-coul-0.inp -76.02314791 OK ( 3.43 sec) H2O-trunc-auto-md.inp -75.23859767 OK ( 8.92 sec) CH3-trunc-auto.inp -39.13005531 OK ( 7.23 sec) CH3-trunc-1.inp -39.3611631 OK ( 7.41 sec) CH3-trunc-auto-md.inp -38.72643021 OK ( 12.60 sec) CH3-coul-0.inp -39.3991023 OK ( 5.74 sec) h2o-respa.inp -76.02310919 OK ( 22.69 sec) h2o-respa_restart.inp -76.02267217 OK ( 13.72 sec) H2O-id-auto.inp -88.00800459 OK ( 3.17 sec) graphene_periodic_XY.inp -77.25992466 OK ( 4.34 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-hfx-periodic (115 of 406) done in 98.50 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-nmr-uks-1 O2-UKS-NMR-1.inp 681.085 OK ( 22.46 sec) O2-UKS-NMR-2.inp 681.472 OK ( 24.14 sec) O2-UKS-NMR-3.inp 681.335 OK ( 38.67 sec) O2-UKS-NMR-4.inp 714.229 OK ( 7.99 sec) O2-UKS-NMR-5.inp 681.439 OK ( 22.97 sec) O2-UKS-NMR-6.inp 681.551 OK ( 33.52 sec) O2-UKS-NMR-7.inp 681.529 OK ( 43.78 sec) O2-UKS-NMR-8.inp 681.439 OK ( 32.10 sec) O2-UKS-NMR-9.inp 681.339 OK ( 27.70 sec) O2-UKS-NMR-10.inp 681.529 OK ( 34.44 sec) O2-UKS-NMR-11.inp 681.551 OK ( 24.34 sec) O2-UKS-NMR-12.inp 683.736 OK ( 22.00 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-nmr-uks-1 (116 of 406) done in 334.12 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/Fist/regtest-5 JAC.inp -123.3535437 OK ( 11.98 sec) JAC_us.inp -123.3028415 OK ( 10.81 sec) JAC_gen.inp -125.3316819 OK ( 10.62 sec) arginine.inp 0.1094507244 OK ( 0.29 sec) arginine0.inp 0.1152673853 OK ( 0.23 sec) arginine_crossC.inp 0.1152673853 OK ( 0.22 sec) water_reord.inp 0.001837009433 OK ( 1.22 sec) phenobenz.inp 0.2187388483 OK ( 0.64 sec) liquid.inp -85.77479499 OK ( 2.12 sec) wat125.inp -2.014827862 OK ( 0.73 sec) wat125_Tanneal.inp 125.766658 OK ( 0.49 sec) wat125_Tanneal_restart.inp 443.013117 OK ( 0.55 sec) argon_GENPOT.inp -0.2112299542 OK ( 1.00 sec) H2O-1-GENPOT.inp -0.0001707547128 OK ( 0.29 sec) H2O-1-GENPOT-2.inp -0.0001707547128 OK ( 0.29 sec) argon_GENPOT_fcc-ql.inp 0.7372533149 OK ( 0.44 sec) H2OFe-5_75.inp -4.640857361 OK ( 1.24 sec) acn-2.inp - OK ( 1.41 sec) H2OFe-5_75-2.inp - OK ( 0.66 sec) I3.inp 13.03987398 OK ( 0.49 sec) water_tip4p.inp -0.01113905294 OK ( 1.43 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/Fist/regtest-5 (117 of 406) done in 47.14 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-ot-2 N3-1.inp -29.59821176 OK ( 2.50 sec) N3-2.inp -29.65939373 OK ( 6.72 sec) N3-3.inp -29.49122674 OK ( 5.57 sec) N3-4.inp -29.2153556 OK ( 7.27 sec) N3-5.inp -29.50709985 OK ( 7.87 sec) N3-6.inp -29.4719005 OK ( 5.90 sec) N3-7.inp -29.3532816 OK ( 6.27 sec) N3-8.inp -27.52917559 OK ( 4.55 sec) N3-9.inp -29.5185533 OK ( 2.12 sec) N3-10.inp -29.76885497 OK ( 1.52 sec) H2O-sic-ad-1.inp -16.09479367 OK ( 3.35 sec) H2O-sic-ad-2.inp -16.19214133 OK ( 2.20 sec) H-1.inp -0.4874805213 OK ( 2.64 sec) H-2.inp -0.4874758872 OK ( 0.49 sec) H2O-1.inp -15.4223921 OK ( 0.41 sec) H2O.inp -17.16150636 OK ( 2.91 sec) H2O-dist-1.inp -34.28553811 OK ( 3.46 sec) H2O-dist-2.inp -34.28553811 OK ( 0.78 sec) H2O-dist-3.inp -34.28553811 OK ( 0.92 sec) H2O-dist-4.inp -34.28553811 OK ( 1.03 sec) H2O-dist-8.inp -33.4701239 OK ( 2.29 sec) H2_trip.inp -0.7174062327 OK ( 2.67 sec) C-sic-1.inp -5.301453041 OK ( 7.32 sec) C-sic-2.inp -5.327605754 OK ( 2.74 sec) C_ot.inp -5.337464545 OK ( 1.76 sec) C_fermi.inp -5.341092846 OK ( 0.73 sec) Al_fermi.inp -8.172968387 OK ( 4.34 sec) H2O-plan-2.inp - OK ( 4.25 sec) H2O-plan-3.inp - OK ( 4.74 sec) H2O-broy.inp -15.92280593 OK ( 1.24 sec) H2O-dist-17.inp -33.4701239 OK ( 0.35 sec) CH4-1.inp -7.945068706 OK ( 11.72 sec) CH4-2.inp -7.945068706 OK ( 9.41 sec) CH4-3.inp -7.945068706 OK ( 6.51 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-ot-2 (118 of 406) done in 128.53 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-xc 1He_PBE.inp -2.892132545 OK ( 0.04 sec) 1He_PBEsol.inp -2.857059742 OK ( 0.03 sec) 1He_PBE0.inp -2.894541926 OK ( 0.04 sec) 1He_PBEsol0.inp -2.870771313 OK ( 0.03 sec) 3He_PBE.inp -1.898978065 OK ( 0.04 sec) 3He_PBEsol.inp -1.865368394 OK ( 0.04 sec) 3He_PBE0.inp -1.898189559 OK ( 0.04 sec) 3He_PBEsol0.inp -1.874085009 OK ( 0.03 sec) 1Ne_PBE.inp -128.8312029 OK ( 0.04 sec) 1Ne_PBEsol.inp -128.4920821 OK ( 0.05 sec) 1Ne_PBE0.inp -128.8360414 OK ( 0.04 sec) 1Ne_PBEsol0.inp -128.5969814 OK ( 0.04 sec) 1H2_PBE.inp -1.158884432 OK ( 12.00 sec) 3H2_PBE.inp -0.7952706724 OK ( 26.18 sec) 1H2_PBEsol.inp -1.140600615 OK ( 13.66 sec) 3H2_PBEsol.inp -0.7757007453 OK ( 28.79 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-xc (119 of 406) done in 81.09 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-tddfpt-stda CH2O_tddfpt_stda-s-1.inp:TDDFPT_Check_Energy 0.34988521 OK ( 19.09 sec) CH2O_tddfpt_stda-s-1.inp:TDDFPT_Check_Osc_Strength 0.087968314 OK ( 19.09 sec) CH2Oplus_tddfpt_stda-lsd.inp:TDDFPT_Check_Energy 0.2121448 OK ( 27.64 sec) CH2Oplus_tddfpt_stda-lsd.inp:TDDFPT_Check_Osc_Strength 0.05544372 OK ( 27.64 sec) CH2O_tddfpt_stda-pbe-s.inp:TDDFPT_Check_Energy 0.12545206 OK ( 14.04 sec) CH2O_tddfpt_stda-pbe-s.inp:TDDFPT_Check_Osc_Strength 5.5661941e-07 OK ( 14.04 sec) CH2O_tddfpt_stda-pbe-s_doexchange.inp:TDDFPT_Check_Energy 0.15510492 OK ( 16.03 sec) CH2O_tddfpt_stda-pbe-s_doexchange.inp:TDDFPT_Check_Osc_Strength 1.8310196e-08 OK ( 16.03 sec) CH2O_tddfpt_stda-xtb-s.inp:TDDFPT_Check_Energy 0.15048266 OK ( 13.69 sec) CH2O_tddfpt_stda-xtb-s.inp:TDDFPT_Check_Osc_Strength 2.2529031e-11 OK ( 13.69 sec) CH2O_stda-xtb-s.inp:TDDFPT_Check_Energy 0.077915833 OK ( 9.35 sec) CH2O_stda-xtb-s.inp:TDDFPT_Check_Osc_Strength 1.0083285e-11 OK ( 9.35 sec) CH2O_stda-dip.inp:TDDFPT_Check_Energy 0.077915833 OK ( 8.73 sec) CH2O_stda-dip.inp:TDDFPT_Check_Osc_Strength 1.0083285e-11 OK ( 8.73 sec) H2O_tddfpt_stda-pbe-s.inp:TDDFPT_Check_Energy 0.59965755 OK ( 14.32 sec) H2O_tddfpt_stda-pbe-s.inp:TDDFPT_Check_Osc_Strength 0.29153549 OK ( 14.32 sec) H2Oplus_tddfpt_stda-pbe-lsd.inp:TDDFPT_Check_Energy 0.4633292 OK ( 8.93 sec) H2Oplus_tddfpt_stda-pbe-lsd.inp:TDDFPT_Check_Osc_Strength 0.49007769 OK ( 8.93 sec) H2O_tddfpt_stda-pbe-t.inp:TDDFPT_Check_Energy 0.59556514 OK ( 11.80 sec) H2O_tddfpt_stda-pbe-t.inp:TDDFPT_Check_Osc_Strength - OK ( 11.80 sec) H2O_tddfpt_stda-pbe0-s.inp:TDDFPT_Check_Energy 0.63739107 OK ( 13.22 sec) H2O_tddfpt_stda-pbe0-s.inp:TDDFPT_Check_Osc_Strength 0.28237239 OK ( 13.22 sec) H2O_tddfpt_stda-pbe0-t.inp:TDDFPT_Check_Energy 0.63348851 OK ( 13.01 sec) H2O_tddfpt_stda-pbe0-t.inp:TDDFPT_Check_Osc_Strength - OK ( 13.01 sec) H2O_tddfpt_stda-s-1.inp:TDDFPT_Check_Energy 0.17314732 OK ( 3.76 sec) H2O_tddfpt_stda-s-1.inp:TDDFPT_Check_Osc_Strength 13.595821 OK ( 3.76 sec) NO_tddfpt_stda-s-1.inp:TDDFPT_Check_Energy 0.37561348 OK ( 8.75 sec) NO_tddfpt_stda-s-1.inp:TDDFPT_Check_Osc_Strength 0.043014553 OK ( 8.75 sec) water_xTB.inp:TDDFPT_Check_Energy 0.12591628 OK ( 21.12 sec) water_xTB.inp:TDDFPT_Check_Osc_Strength 0.51465005 OK ( 21.12 sec) water_xTBi_NTO.inp:TDDFPT_Check_Energy 0.12591628 OK ( 13.69 sec) water_xTBi_NTO.inp:TDDFPT_Check_Osc_Strength 0.51465005 OK ( 13.69 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-tddfpt-stda (120 of 406) done in 434.34 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-kp-hfx-ri-2 diamond_gapw_tc.inp -75.01628107 OK ( 10.27 sec) diamond_gpw_stress.inp -10.2363977 OK ( 13.46 sec) hBN_gapw_ovlp.inp -86.26018559 OK ( 17.48 sec) hBN_gpw_pbe0.inp -8.628406067 OK ( 13.37 sec) LiH_gapw_stress.inp -22016.86804 OK ( 12.97 sec) He_debug.inp - OK ( 75.61 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-kp-hfx-ri-2 (121 of 406) done in 143.16 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-pod helium-pbe-3A.inp -5.073245962 OK ( 15.05 sec) helium-pbe-4A.inp -5.080595412 OK ( 15.75 sec) helium-pbe-5A.inp -5.082976664 OK ( 8.50 sec) ethylene-pbe-4A.inp -26.56120429 OK ( 21.34 sec) furane-pbe-4A.inp -80.83277823 OK ( 43.24 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-pod (122 of 406) done in 103.89 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/Fist/regtest-pol H2O-dimer-dangchang.inp -0.007071494644 OK ( 0.11 sec) H2OandI-dangchang.inp -2.649722647 OK ( 7.84 sec) deca_cg.inp -0.7108721183 OK ( 0.17 sec) deca_sc.inp -0.2527794713 OK ( 0.25 sec) ethanol_cg.inp -0.09237742877 OK ( 0.07 sec) ethanol_sc.inp -0.09237742877 OK ( 0.11 sec) nacl_cg.inp -160.3038542 OK ( 0.98 sec) nacl_sc.inp -160.3038542 OK ( 1.70 sec) quartz_cg.inp 11.09181946 OK ( 13.17 sec) quartz_sc.inp 11.09181946 OK ( 9.88 sec) flibe.inp -1.175120404 OK ( 0.17 sec) fli_small1.inp 1.310083444 OK ( 0.07 sec) fli_small2.inp -0.280532103 OK ( 0.05 sec) fli_small3.inp -0.2042610216 OK ( 0.06 sec) KCl.inp -24.17934865 OK ( 1.27 sec) H2O-dimer-dangchang-2.inp -0.007071494644 OK ( 0.07 sec) H2O-dimer-ref.inp - OK ( 0.05 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/Fist/regtest-pol (123 of 406) done in 36.03 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-tddfpt-gapw H2O_GAPW_1.inp:TDDFPT_Check_Energy 0.54888002 OK ( 15.39 sec) H2O_GAPW_1.inp:TDDFPT_Check_Osc_Strength 0.17671315 OK ( 15.39 sec) H2O_GAPW_2.inp:TDDFPT_Check_Energy 0.59094297 OK ( 13.92 sec) H2O_GAPW_2.inp:TDDFPT_Check_Osc_Strength 0.17438847 OK ( 13.92 sec) H2O_GAPW_3.inp:TDDFPT_Check_Energy 0.60931163 OK ( 19.00 sec) H2O_GAPW_3.inp:TDDFPT_Check_Osc_Strength 0.16034092 OK ( 19.00 sec) H2O_GAPW_4.inp:TDDFPT_Check_Energy 0.61945143 OK ( 26.05 sec) H2O_GAPW_4.inp:TDDFPT_Check_Osc_Strength 0.24722661 OK ( 26.05 sec) H2O_GAPW_5.inp:TDDFPT_Check_Energy 0.54887318 OK ( 13.26 sec) H2O_GAPW_5.inp:TDDFPT_Check_Osc_Strength 0.17671858 OK ( 13.26 sec) H2O_GAPW_6.inp:TDDFPT_Check_Energy 0.6093517 OK ( 19.33 sec) H2O_GAPW_6.inp:TDDFPT_Check_Osc_Strength 0.16030603 OK ( 19.33 sec) H2O_GAPW_XC_1.inp:TDDFPT_Check_Energy 0.61945108 OK ( 19.35 sec) H2O_GAPW_XC_1.inp:TDDFPT_Check_Osc_Strength 0.24727889 OK ( 19.35 sec) H2O_GAPW_XC_2.inp:TDDFPT_Check_Energy 0.81264169 OK ( 20.60 sec) H2O_GAPW_XC_2.inp:TDDFPT_Check_Osc_Strength 0.1932534 OK ( 20.60 sec) H2O_GAPW_XC_3.inp:TDDFPT_Check_Energy 0.84516609 OK ( 18.60 sec) H2O_GAPW_XC_3.inp:TDDFPT_Check_Osc_Strength 0.16080021 OK ( 18.60 sec) H2O_GAPW_XC_4.inp:TDDFPT_Check_Energy 0.84514609 OK ( 17.95 sec) H2O_GAPW_XC_4.inp:TDDFPT_Check_Osc_Strength 0.1608769 OK ( 17.95 sec) H2O_GAPW_1_triplet.inp:TDDFPT_Check_Energy 0.50962151 OK ( 11.72 sec) H2O_GAPW_1_triplet.inp:TDDFPT_Check_Osc_Strength - OK ( 11.72 sec) Ne_GAPW_triplet.inp:TDDFPT_Check_Energy 1.669702 OK ( 13.41 sec) Ne_GAPW_triplet.inp:TDDFPT_Check_Osc_Strength - OK ( 13.41 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-tddfpt-gapw (124 of 406) done in 417.20 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/ATOM/regtest-2 H.inp -0.4999999998 OK ( 0.22 sec) He_1.inp -1.399307797 OK ( 0.04 sec) He_2.inp -1.336212351 OK ( 0.05 sec) He_3.inp -1.416270865 OK ( 0.04 sec) He_5.inp -1.408879881 OK ( 0.04 sec) F_1.inp -24.17195477 OK ( 0.10 sec) F_2.inp -24.17195477 OK ( 0.10 sec) F_3.inp -24.17195477 OK ( 0.09 sec) F_4.inp -23.51779082 OK ( 0.08 sec) F_5.inp -23.43762368 OK ( 0.07 sec) U.inp -25598.25332 OK ( 3.87 sec) Ru.inp -15.95180662 OK ( 1.74 sec) Ru_basis.inp -15.95180662 OK ( 0.07 sec) Ru_conf.inp -15.98977747 OK ( 3.26 sec) atom_1.inp -0.4625068826 OK ( 0.09 sec) atom_2.inp -0.3568591391 OK ( 0.07 sec) atom_3.inp -0.4625068826 OK ( 0.07 sec) atom_4.inp -0.1465317301 OK ( 0.08 sec) atom_5.inp -0.4625068826 OK ( 0.07 sec) atom_c1.inp -0.460470116 OK ( 0.05 sec) atom_c2.inp -0.3486336494 OK ( 0.05 sec) atom_c3.inp -0.460470116 OK ( 0.04 sec) atom_c4.inp -0.03818239205 OK ( 0.08 sec) atom_c5.inp -0.460470116 OK ( 0.04 sec) slater_0.inp -2.847630187 OK ( 0.04 sec) slater_1.inp -526.292494 OK ( 0.04 sec) slater_2.inp -24.24303605 OK ( 0.21 sec) slater_3.inp -2.838751324 OK ( 0.03 sec) slater_4.inp 8.063992741 OK ( 0.05 sec) slater_5.inp 109583.1142 OK ( 0.05 sec) slater_6.inp 3762956.063 OK ( 0.13 sec) slater_7.inp -2.86165513 OK ( 0.70 sec) slater_8.inp -0.1875976021 OK ( 0.05 sec) slater_9.inp -525.7615444 OK ( 0.12 sec) slater_10.inp -2.84105821 OK ( 0.03 sec) Hg.inp -19601.62477 OK ( 1.98 sec) C.inp -37.7998718 OK ( 0.21 sec) C_ADMM.inp -37.7587218 OK ( 0.19 sec) C_tpss.inp -37.80143887 OK ( 0.27 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/ATOM/regtest-2 (125 of 406) done in 14.50 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-dft-vdw-corr-3 argon05.inp -85.02754473 OK ( 32.15 sec) argon06.inp -85.18920857 OK ( 14.83 sec) argon07.inp -85.02497818 OK ( 32.95 sec) argon08.inp -85.02306261 OK ( 26.10 sec) argon09.inp -85.02787776 OK ( 20.71 sec) argon10.inp -85.0278647 OK ( 21.30 sec) argon11.inp -84.67837137 OK ( 24.93 sec) argon12.inp -84.67843112 OK ( 30.03 sec) argon13.inp -84.81673426 OK ( 19.11 sec) argon14.inp -84.69943318 OK ( 4.81 sec) argon-beef.inp -42.46387625 OK ( 21.23 sec) dftd3bj_t1.inp -0.003551237838 OK ( 1.89 sec) dftd3bj_skala.inp -0.005594946247 OK ( 0.78 sec) dftd3bj_t2.inp -0.0589735622 OK ( 4.83 sec) dftd3bj_t3.inp -0.001124240038 OK ( 10.86 sec) dftd3bj_t4.inp -84.29833903 OK ( 6.15 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-dft-vdw-corr-3 (126 of 406) done in 272.68 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-scalable-gw 01_G0W0_periodic_H2O.inp 9.855 OK ( 11.50 sec) 02_G0W0_IH_SOC_LDOS.inp:E_G0W0_direct_gap 17.813 OK ( 12.09 sec) 02_G0W0_IH_SOC_LDOS.inp:E_SCF_SOC_gap 11.248 OK ( 12.09 sec) 03_G0W0_bandstructure_IH_chain.inp:E_G0W0_direct_gap 21.962 OK ( 17.26 sec) 03_G0W0_bandstructure_IH_chain.inp:E_G0W0_SOC_gap 21.622 OK ( 17.26 sec) 04_G0W0_SOC_TeH_chain_open_shell_kp_extrapol.inp 5.177 OK ( 11.52 sec) 05_G0W0_SOC_TeH_chain_open_shell.inp:E_G0W0_direct_gap 5.177 OK ( 5.38 sec) 05_G0W0_SOC_TeH_chain_open_shell.inp:E_SCF_SOC_gap 0.257 OK ( 5.38 sec) 05_G0W0_SOC_TeH_chain_open_shell.inp:E_G0W0_SOC_gap 5.128 OK ( 5.38 sec) 06_G0W0_periodic_H2O_Hedin_shift.inp 10.417 OK ( 8.15 sec) 07_G0W0_periodic_H2Te_kp_sampling_SCF.inp 10.39 OK ( 31.92 sec) 07_G0W0_periodic_H2Te_kp_sampling_SCF_occ.inp 10.383 OK ( 31.96 sec) 07_G0W0_periodic_H2Te_kp_sampling_SCF_virt.inp 10.387 OK ( 40.74 sec) 07_G0W0_periodic_H2Te_kp_sampling_SCF_occ_virt_smear.inp 10.388 OK ( 73.91 sec) 07_G0W0_periodic_H2Te_kp_sampling_SCF_kpsym.inp 10.39 OK ( 100.39 sec) 07_G0W0_periodic_H2Te_kp_sampling_SCF_kpsym_occ_virt_smear.inp 10.388 OK ( 94.56 sec) 08_G0W0_periodic_H2Te_kp_sampling_SCF_FREQ_MAX_FIT_10_eV.inp 10.872 OK ( 94.01 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-scalable-gw (127 of 406) done in 573.49 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-almo-2 almo-fullx.inp -137.6538696 OK ( 11.11 sec) almo-no-deloc.inp -137.5573048 OK ( 6.12 sec) s-almo-no-deloc.inp -376.1008303 OK ( 46.65 sec) s-almo-no-deloc-odd-ne.inp -115.2556114 OK ( 52.33 sec) FH-chain.inp -98.10832 OK ( 26.11 sec) ion-pair.inp -115.0062797 OK ( 103.87 sec) LiF.inp -127.5393195 OK ( 77.58 sec) zero-electron-frag.inp -98.72860526 OK ( 40.42 sec) matrix-iterate.inp -127.3791245 OK ( 40.61 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-almo-2 (128 of 406) done in 404.79 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/Pimd/regtest-2 water-micro-helium.inp 0.001071348962 OK ( 0.35 sec) water-micro-helium-therminit.inp 0.001071374994 OK ( 0.26 sec) w512_pint_nose.inp 9.578071153 OK ( 1.84 sec) w512_pint_gle.inp -3.5646497 OK ( 1.90 sec) w512_pint_pile.inp 3.107998057 OK ( 3.73 sec) w512_pint_piglet.inp 218.9911465 OK ( 8.00 sec) w512_pint_qtb_fp0.inp 3.109715263 OK ( 4.08 sec) w512_pint_qtb_fp1.inp 3.110270402 OK ( 4.23 sec) w512_pint_qtb_fp1-1.restart 3.15487592 OK ( 5.42 sec) centroid_velocity_init.inp 0.3299975199 OK ( 1.94 sec) he32_density.inp -2.141557593e-05 OK ( 2.83 sec) he32_only_worm.inp 0.0003284803258 OK ( 0.19 sec) he32_only_worm_restart.inp 0.0003105689382 OK ( 0.16 sec) water-in-helium-worm.inp -0.0004243530344 OK ( 0.32 sec) water-in-helium-striding.inp 0.09214963489 OK ( 0.37 sec) water_in_helium_nnp.inp 0.1885428482 OK ( 1.98 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/Pimd/regtest-2 (129 of 406) done in 37.59 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-gpw-5 si8_pmix.inp -31.06537866 OK ( 25.64 sec) si8_kerker.inp -31.06508598 OK ( 37.74 sec) si8_pulay.inp -31.06537121 OK ( 9.67 sec) si8_broy.inp -31.06537114 OK ( 10.74 sec) si8_pulay_md.inp -31.06829331 OK ( 15.50 sec) si8_pulay_skip.inp -31.06537122 OK ( 9.15 sec) si8_pulay_reduce.inp -31.06537121 OK ( 9.73 sec) si8_pulay_restore.inp -31.06537121 OK ( 7.11 sec) si8_pulay_inverse.inp -31.06537121 OK ( 8.79 sec) si8_pulay_inv_dbcsr.inp -31.06537121 OK ( 12.78 sec) si8_pulay_off.inp -31.06537121 OK ( 11.54 sec) si8_pmix_nosmear_mocubes.inp -31.06537866 OK ( 19.51 sec) si8_pulay_mocubes.inp -31.06537121 OK ( 5.75 sec) si7c_kerker_test4.inp -32.89224024 OK ( 4.56 sec) si7c_kerker_test4_nopmix.inp -32.96309487 OK ( 3.82 sec) si7c_pulay_gapw.inp -32.83223838 OK ( 6.79 sec) si7c_broy_gapw.inp -32.75458171 OK ( 7.50 sec) si7c_broy_gapw_a04_atomic.inp -32.8400475 OK ( 8.61 sec) si7c_broy_gapw_a04_restart.inp -32.70494374 OK ( 1.46 sec) si7c_broy_gapw_a04_nopmix.inp -32.84202169 OK ( 10.15 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-gpw-5 (130 of 406) done in 226.55 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-hfx-ri H2O-hfx-coulomb.inp -75.96344486 OK ( 40.49 sec) H2O-hfx-identity.inp -76.00818469 OK ( 21.10 sec) H2O-hfx-periodic-ri-truncated.inp -67.51965939 OK ( 24.39 sec) H2O-hfx-periodic-ri-mix_cl_trunc.inp -65.8078172 OK ( 17.41 sec) H2O-hybrid-b3lyp.inp -76.29352168 OK ( 6.34 sec) CH-hfx-ri-mo.inp -38.20089451 OK ( 26.14 sec) CH-hfx-ri-rho.inp -38.26515058 OK ( 11.79 sec) CH3-ADMM.inp -7.400248402 OK ( 44.92 sec) CH3-hfx-converged.inp -7.213172101 OK ( 24.30 sec) Ne-hybrid-periodic-shortrange.inp -772.9611325 OK ( 35.78 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-hfx-ri (131 of 406) done in 252.67 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QMMM/SE/regtest-force-mixing Lysozyme_small_NVT.inp -663.3972841 OK ( 88.91 sec) tyrosine_NVT.inp -481.7160599 OK ( 28.58 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QMMM/SE/regtest-force-mixing (132 of 406) done in 117.49 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-ps-implicit-2-1 H2O_periodic.inp -17.23756106 OK ( 34.26 sec) H2plus2_implicit_md.inp -0.4805707795 OK ( 17.68 sec) Hplus_dbl_cstr_md.inp -0.2405568842 OK ( 10.10 sec) H2O_dbl_cstr_otcg.inp -17.21986589 OK ( 24.63 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-ps-implicit-2-1 (133 of 406) done in 86.68 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/SE/regtest-3-2 H2_check.inp -0.0371156628 OK ( 0.34 sec) O2.inp -23.35034419 OK ( 11.61 sec) H2O-3.inp -23.37414918 OK ( 86.40 sec) N3-rp_colvar.inp -270.2156344 OK ( 230.43 sec) Periclase.inp -44.9984819 OK ( 40.99 sec) Periclase_2.inp -42.82308225 OK ( 111.26 sec) H2O-MNDO-KDSOd.inp -351.3790806 OK ( 25.74 sec) LM-KSDO.inp -5270.281693 OK ( 41.60 sec) LM-KSDO-D.inp -5270.377102 OK ( 63.38 sec) SiO2.inp -2190.754856 OK ( 56.80 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/SE/regtest-3-2 (134 of 406) done in 668.55 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-mp2-grad-2 O2_dyn.inp -31.51914825 OK ( 42.94 sec) O2_dyn_mme.inp 0.047750249 OK ( 69.89 sec) CH_dyn_screen.inp -5.700357833 OK ( 51.47 sec) CH_dyn_screen_single_group.inp -5.700357833 OK ( 36.15 sec) MOM_MP2_geoopt.inp -13.96941491 OK ( 46.62 sec) H2O_MD_mme.inp -17.05680758 OK ( 29.61 sec) O2_dyn_ri-hfx.inp -31.51851136 OK ( 66.27 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-mp2-grad-2 (135 of 406) done in 342.95 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-hfx-wfn-fitting CH3-HSE06.inp -7.399634215 OK ( 27.91 sec) CH3-PBE0.inp -7.400420565 OK ( 19.60 sec) CH3-PBE0_TC.inp -7.382765001 OK ( 23.14 sec) CH4-HSE06.inp -8.078144622 OK ( 17.30 sec) CH4-HSE06_2.inp -8.078144622 OK ( 15.28 sec) CH4-HSE06_TC_2.inp -8.078144622 OK ( 17.43 sec) CH4-rsLDA.inp -8.481375108 OK ( 20.75 sec) CH4-PBE0.inp -8.079211085 OK ( 24.39 sec) CH4-PBE0_TC.inp -8.065569581 OK ( 32.03 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-hfx-wfn-fitting (136 of 406) done in 197.83 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-dft-vdw-corr-2 dftd3_t4.inp -0.0229073561 OK ( 5.57 sec) dftd3_t5.inp -0.0001209522682 OK ( 4.40 sec) dftd3_t6.inp -84.2986351 OK ( 6.63 sec) dftd3_t7.inp -84.2986245 OK ( 4.79 sec) dftd3_t8.inp -0.00115782786 OK ( 8.48 sec) dftd3_t9.inp -0.001157726418 OK ( 2.63 sec) dftd3_t10.inp -0.001172963258 OK ( 2.73 sec) dftd3_actinides.inp -0.002630349439 OK ( 13.61 sec) dftd3_t11.inp -84.29864001 OK ( 3.70 sec) dftd3_t12.inp -0.001172963258 OK ( 2.87 sec) dftd3_t13.inp -0.0004503705683 OK ( 0.61 sec) dftd3_t14.inp -0.0002234912301 OK ( 0.64 sec) dftd3_t15.inp -0.0002234912301 OK ( 0.66 sec) dftd3_t16.inp -242.3607727 OK ( 1.82 sec) argon-vdW-DF1.inp -85.04054535 OK ( 3.21 sec) argon-vdW-DF2.inp -85.20254545 OK ( 2.49 sec) argon-vdW-DF-cx.inp -84.54205188 OK ( 2.29 sec) argon-vdW-DF1-C09.inp -84.50117958 OK ( 2.70 sec) argon-vdW-DF-optB88.inp -84.83650261 OK ( 3.04 sec) argon-vdW-DF-optPBE.inp -84.83934532 OK ( 2.95 sec) argon-vdW-DF2-b86r.inp -84.62927315 OK ( 2.14 sec) argon-vdW-DF-cx0p.inp -42.30332493 OK ( 5.30 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-dft-vdw-corr-2 (137 of 406) done in 83.24 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-gapw-4 CO.inp -111.9885366 OK ( 2.96 sec) CO_xastpxfh.inp -92.34078808 OK ( 9.73 sec) CO_xastpxfh_locall.inp -92.76703521 OK ( 6.48 sec) CO_xastpxfh_150Ry.inp -92.84739366 OK ( 7.61 sec) CO_xastpxfh_pdos.inp -92.34078808 OK ( 4.78 sec) H2O_gpw.inp -17.10774258 OK ( 15.33 sec) Ne-BP.inp -128.0434604 OK ( 1.88 sec) H2O_gpw_full_gapw.inp -17.10774258 OK ( 10.45 sec) H2O_Onopaw.inp -17.10774258 OK ( 9.00 sec) H2O_allnopaw.inp -16.14000417 OK ( 104.65 sec) H2O_Hnopaw_pp.inp -14.674615 OK ( 3.61 sec) H_hf_gapw_forcepaw.inp -0.424276506 OK ( 2.09 sec) H_hf_gapw_nopaw.inp -0.4241931287 OK ( 1.61 sec) H_hf_gapw_nopaw_full.inp -0.4241931287 OK ( 1.53 sec) H2O_Onopaw_gop.inp -17.10699809 OK ( 10.01 sec) Fe.inp -1169.322616 OK ( 2.77 sec) H2O_constant_extpot_GAPW.inp -17.15693243 OK ( 3.11 sec) H2O_uniform_efield_GAPW.inp -17.15696477 OK ( 3.52 sec) O2_xas_beta_spin.inp -20.79715368 OK ( 23.65 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-gapw-4 (138 of 406) done in 224.77 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-acc-1-libxc argon-rvv10-gapw-accurate.inp:E_total -84.67568028 OK ( 14.55 sec) argon-rvv10-gapw-accurate.inp:M031 19224.42345 OK ( 14.55 sec) argon-vdW-DF-optB88-gapw-accurate.inp:E_total -84.82360407 OK ( 13.13 sec) argon-vdW-DF-optB88-gapw-accurate.inp:M031 18130.03714 OK ( 13.13 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-acc-1-libxc (139 of 406) done in 55.35 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-ri-rpa RI_RPA_H2O.inp -17.14569122 OK ( 22.81 sec) RI_RPA_H2O_overlap_metric.inp -17.14553885 OK ( 22.93 sec) RI_RPA_CH3.inp -7.415612316 OK ( 31.94 sec) RI_RPA_H2O_SYRK.inp -17.14569122 OK ( 17.98 sec) RI_RPA_minimax_H_atom.inp -0.5101229015 OK ( 5.77 sec) RI_RPA_H2O_minimax.inp -17.14569126 OK ( 9.23 sec) RI_RPA_H2O_PBE0.inp -17.12286363 OK ( 9.57 sec) RI_RPA_H2O_PBE0_ADMM1.inp -17.12521782 OK ( 16.59 sec) RI_RPA_H2O_Obara_Saika.inp -17.16020446 OK ( 5.07 sec) RI_RPA_H2O_svd.inp -17.14569122 OK ( 12.52 sec) RI_RPA_H2O_overlap_metric_svd.inp -17.14553012 OK ( 10.98 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-ri-rpa (140 of 406) done in 165.39 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-stda-force-3 h2o_f18.inp -16.6686002 OK ( 69.91 sec) h2o_f19.inp -16.67209151 OK ( 42.01 sec) h2o_f20.inp -16.67215318 OK ( 49.59 sec) h2o_f21.inp -17.01262005 OK ( 64.04 sec) h2o_f22.inp -17.13162782 OK ( 74.36 sec) h2o_f23.inp -17.19069235 OK ( 29.42 sec) h2o_f24.inp -17.19751729 OK ( 43.19 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-stda-force-3 (141 of 406) done in 372.52 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-dcdft-hfx N2_t01.inp -19.83213121 OK ( 20.11 sec) N2_t02.inp -19.83386918 OK ( 23.16 sec) N2_t03.inp -19.8444975 OK ( 15.64 sec) N2_t04.inp -19.82880679 OK ( 19.83 sec) N2_t05.inp -19.83505269 OK ( 22.23 sec) N2_t06.inp -19.82621027 OK ( 22.22 sec) N2_t07.inp -19.82950951 OK ( 20.57 sec) N2_t08.inp -19.82952305 OK ( 14.85 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-dcdft-hfx (142 of 406) done in 158.61 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-pao-4 H2_dist_0.7_pao.inp -1.162990066 OK ( 86.36 sec) H2_dist_0.9_pao.inp -1.15369683 OK ( 56.92 sec) H2_dist_1.2_pao.inp -1.105593016 OK ( 45.54 sec) H2_dist_0.9_GP.inp -1.153605591 OK ( 1.41 sec) H2_dist_0.9_NN.inp -1.153602374 OK ( 3.18 sec) H2_dist_0.9_LAZY.inp -1.153510619 OK ( 1.18 sec) H2_GP_pot_checkforces.inp - OK ( 11.37 sec) H2_GP_overlap_checkforces.inp - OK ( 12.61 sec) H2_GP_r12_checkforces.inp - OK ( 9.91 sec) H2_LAZY_checkforces.inp - OK ( 12.04 sec) H2_NN_r12_checkforces.inp - OK ( 12.61 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-pao-4 (143 of 406) done in 253.13 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-acc-3 H2O_GAPW_1.inp:TDDFPT_Check_Energy 0.54926306 OK ( 9.98 sec) H2O_GAPW_1.inp:TDDFPT_Check_Osc_Strength 0.17658618 OK ( 9.98 sec) H2O_GAPW_2.inp:TDDFPT_Check_Energy 0.59111171 OK ( 8.09 sec) H2O_GAPW_2.inp:TDDFPT_Check_Osc_Strength 0.17431296 OK ( 8.09 sec) H2O_GAPW_3.inp:TDDFPT_Check_Energy 0.60953666 OK ( 8.27 sec) H2O_GAPW_3.inp:TDDFPT_Check_Osc_Strength 0.16025189 OK ( 8.27 sec) H2O_GAPW_4.inp:TDDFPT_Check_Energy 0.61972559 OK ( 8.36 sec) H2O_GAPW_4.inp:TDDFPT_Check_Osc_Strength 0.24726797 OK ( 8.36 sec) H2O_GAPW_5.inp:TDDFPT_Check_Energy 0.54915157 OK ( 4.97 sec) H2O_GAPW_5.inp:TDDFPT_Check_Osc_Strength 0.17658429 OK ( 4.97 sec) H2O_GAPW_6.inp:TDDFPT_Check_Energy 0.60953666 OK ( 7.42 sec) H2O_GAPW_6.inp:TDDFPT_Check_Osc_Strength 0.16025189 OK ( 7.42 sec) H2O_GAPW_XC_1.inp:TDDFPT_Check_Energy 0.61975264 OK ( 9.97 sec) H2O_GAPW_XC_1.inp:TDDFPT_Check_Osc_Strength 0.24730715 OK ( 9.97 sec) H2O_GAPW_XC_2.inp:TDDFPT_Check_Energy 0.81284449 OK ( 10.60 sec) H2O_GAPW_XC_2.inp:TDDFPT_Check_Osc_Strength 0.19329867 OK ( 10.60 sec) H2O_GAPW_XC_3.inp:TDDFPT_Check_Energy 0.84535543 OK ( 9.47 sec) H2O_GAPW_XC_3.inp:TDDFPT_Check_Osc_Strength 0.16086813 OK ( 9.47 sec) H2O_GAPW_XC_4.inp:TDDFPT_Check_Energy 0.84536571 OK ( 8.12 sec) H2O_GAPW_XC_4.inp:TDDFPT_Check_Osc_Strength 0.16091761 OK ( 8.12 sec) H2O_GAPW_1_triplet.inp:TDDFPT_Check_Energy 0.50993828 OK ( 5.09 sec) H2O_GAPW_1_triplet.inp:TDDFPT_Check_Osc_Strength - OK ( 5.09 sec) Ne_GAPW_triplet.inp:TDDFPT_Check_Energy 1.6696984 OK ( 6.42 sec) Ne_GAPW_triplet.inp:TDDFPT_Check_Osc_Strength - OK ( 6.42 sec) CH3-PBE-uks-xastdp-gapw-accurate.inp 265.389563 OK ( 14.88 sec) h2-rtbse-gapw-accurate.inp:M115 1.4890453e-06 OK ( 27.10 sec) h2-rtbse-gapw-accurate.inp:M116 3.1677764e-17 OK ( 27.10 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-acc-3 (144 of 406) done in 262.59 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/Fist/regtest-3 silicon_cluster.inp -14.000246 OK ( 0.30 sec) silicon_cluster_2.inp -14.1634971 OK ( 0.32 sec) silicon_cluster_3.inp -14.50340225 OK ( 0.27 sec) silicon_cluster_4.inp -14.55204355 OK ( 0.49 sec) silicon_cluster_5.inp -14.56627672 OK ( 0.24 sec) silicon_cluster_6.inp -14.56368579 OK ( 0.30 sec) al2o3.inp -281.4952845 OK ( 1.27 sec) al2o3-res.inp -281.5175187 OK ( 2.48 sec) nh3_4x6.inp -0.6090690347 OK ( 0.38 sec) nh3_4x6_npt.inp -0.6125676353 OK ( 0.46 sec) nh3_dist.inp -0.6090687766 OK ( 0.42 sec) nh3_dist_npt.inp -0.6125675494 OK ( 0.46 sec) cu_eam_0.inp 0.165412608 OK ( 0.33 sec) cu_eam_1.inp -4.097149918 OK ( 0.31 sec) cu_eam_2.inp -4.096778366 OK ( 0.31 sec) cu_eam_3.inp -0.08911861109 OK ( 0.75 sec) NaCl.inp -75.42718738 OK ( 1.08 sec) NaCl-H2O.inp -8.480018753 OK ( 0.68 sec) water_2_TS.inp -0.000702308 OK ( 4.82 sec) water_2_TS_CG.inp -0.0034700359 OK ( 10.13 sec) argon.inp -0.0001787063 OK ( 0.10 sec) 2d_pot.inp -0.3565467743 OK ( 0.12 sec) ace_ala_nme.inp -0.1185300854 OK ( 3.84 sec) ace_ala_nme-ambconn.inp -0.118530085 OK ( 4.39 sec) ace_ala_nme-amber.inp -0.109070715 OK ( 0.37 sec) agpt.inp -2.920773279 OK ( 0.72 sec) flibe_nopol.inp 0.01126002809 OK ( 0.16 sec) fli_nopol_small1.inp 2.935980451 OK ( 0.07 sec) fli_nopol_small2.inp 0.008731955712 OK ( 0.06 sec) fli_nopol_small3.inp 3.641354401e-06 OK ( 0.07 sec) ch4_no_dihedrals.inp 0.0003547017347 OK ( 0.07 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/Fist/regtest-3 (145 of 406) done in 35.78 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/MC/regtest MC_QS.inp -51.34794469 OK ( 6.42 sec) MC_QS_restart.inp -51.34909 OK ( 6.75 sec) GEMC_NpT_box1.inp 0.49826574 OK ( 2.09 sec) GEMC_NVT_box1.inp 0.49803069 OK ( 1.99 sec) GEMC_swap_box1.inp 0.558722 OK ( 3.09 sec) canonical.inp 0.55333815 OK ( 0.25 sec) canonical_bias.inp 0.38566238 OK ( 0.62 sec) virial.inp -723.498 OK ( 0.90 sec) hmc.inp -2.49775342 OK ( 11.21 sec) MC_QS_cluster.inp -123.5071437 OK ( 38.49 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/MC/regtest (146 of 406) done in 71.80 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-acc-1 Ar-1.inp -21.04944199 OK ( 2.70 sec) Ar-2.inp -21.04944239 OK ( 1.67 sec) Ar-3.inp -21.1384818 OK ( 1.69 sec) Ar-4.inp -21.1384822 OK ( 2.35 sec) Ar-kpoints-gapw-accurate.inp -1055.791694 OK ( 2.88 sec) C-kpoints-gapw_xc-accurate.inp -45.65715488 OK ( 18.73 sec) HF-1.inp -100.350971 OK ( 13.73 sec) HF-2.inp -100.1363374 OK ( 11.74 sec) HF-3.inp -100.3509806 OK ( 9.14 sec) HF-4.inp -100.2328561 OK ( 6.51 sec) HF-5.inp -100.1323241 OK ( 7.82 sec) HF-d1.inp - OK ( 9.33 sec) HF-d2.inp - OK ( 13.92 sec) HF-d3.inp - OK ( 7.81 sec) HF-d4.inp - OK ( 13.73 sec) HF-d5.inp - OK ( 19.73 sec) HF-d6.inp - OK ( 15.93 sec) F2.inp - OK ( 13.10 sec) h2o.inp -17.26044916 OK ( 2.89 sec) h2o_fine_xc.inp -17.26044827 OK ( 4.97 sec) h2o-fine-1.inp -17.2604483 OK ( 9.00 sec) h2o-fine-local-energy-1.inp -17.2604483 OK ( 9.01 sec) h2o-fine-nlcc-1.inp -18.07338832 OK ( 10.32 sec) h2o-fine-tpss-1.inp -17.26735923 OK ( 11.04 sec) h2o-fine-tpss-force-1.inp - OK ( 21.33 sec) h2o-fine-tpss-stress-1.inp -17.26735923 OK ( 15.60 sec) h2o-fine-tpss-stress-debug-1.inp - OK ( 33.15 sec) h2o-gapw-pbe-full-stress-debug-1.inp - OK ( 31.41 sec) h2o-fine-tpss-full-stress-1.inp:M011 -17.2306626 OK ( 11.51 sec) h2o-fine-tpss-full-stress-1.inp:M031 -8830.778358 OK ( 11.51 sec) h2o-gapw_xc-force-1.inp - OK ( 13.21 sec) h2o-gapw_xc-stress-debug-1.inp - OK ( 28.35 sec) h2o-gapw_xc-full-stress-1.inp:M011 -17.25633379 OK ( 7.92 sec) h2o-gapw_xc-full-stress-1.inp:M031 3918.98639 OK ( 7.92 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-acc-1 (147 of 406) done in 401.64 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-acc-2 HF-nlcc.inp - OK ( 6.97 sec) HF-admm-nlcc.inp - OK ( 21.46 sec) h2o_p1.inp 16.14046237 OK ( 20.57 sec) h2o_p2.inp 19.29156379 OK ( 20.23 sec) h2o_p3.inp 0.7349600772 OK ( 13.07 sec) h2o_p4.inp 0.7133228481 OK ( 16.28 sec) h2o_p5.inp 21.01133768 OK ( 25.78 sec) HF-ec1.inp - OK ( 11.31 sec) HF-ec2.inp - OK ( 8.93 sec) HF-ec3.inp - OK ( 8.34 sec) HF-ec4.inp - OK ( 20.19 sec) HF-ec5.inp - OK ( 16.77 sec) HF-ec6.inp - OK ( 19.43 sec) HF-ec7.inp - OK ( 15.50 sec) HF-uf1.inp - OK ( 38.38 sec) h2o-admm-gapw-stress-debug-1.inp - OK ( 32.00 sec) h2o-admm-gapw-pbe-stress-debug-1.inp - OK ( 36.75 sec) h2o-admm-gapw-pbe-fine-full-stress-1.inp:M011 -21.2323404 OK ( 16.01 sec) h2o-admm-gapw-pbe-fine-full-stress-1.inp:M031 -230286.0559 OK ( 16.01 sec) O2-admmq-gapw-open-shell-accurate-stress.inp 2632.297397 OK ( 22.83 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-acc-2 (148 of 406) done in 386.81 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-gw G0W0_H2O_PBE0.inp -17.09219981 OK ( 13.32 sec) G0W0_H2O_PBE0_ADMM.inp -17.08840479 OK ( 8.58 sec) G0W0_H2O_PBE_ADMM.inp -17.11063526 OK ( 6.16 sec) evGW_H2O_PBE.inp -17.05243767 OK ( 5.69 sec) evGW_H2O_PBE_Fermi_level_offset.inp -17.10256612 OK ( 24.36 sec) evGW_OH_PBE.inp -16.41492052 OK ( 16.24 sec) evGW_H2O_PBE_RI_HFX.inp -13.11247419 OK ( 7.61 sec) G0W0_H2O_PBE_periodic.inp -17.14484312 OK ( 98.58 sec) G0W0_H2O_PBE_pade.inp 16.2212 OK ( 3.64 sec) evGW_OH_PBE_svd.inp -16.41492052 OK ( 8.13 sec) evGW_H2O_PBE_RI_HFX_svd.inp -13.11247419 OK ( 5.31 sec) scGW0_H2O_PBE.inp -17.1184412 OK ( 4.85 sec) G0W0_H2O_PBE0_Hedin_shift.inp 16.8059 OK ( 4.25 sec) evGW0_H2O_PBE_set_sc_flag.inp 16.5546 OK ( 2.62 sec) evGW_H2O_PBE_set_sc_flag.inp 17.0863 OK ( 2.28 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-gw (149 of 406) done in 211.60 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-acc-4 h2o_dip40.inp - OK ( 31.27 sec) h2o_dip41.inp - OK ( 17.37 sec) h2o_dip42.inp - OK ( 14.28 sec) ch2o_dip45.inp - OK ( 22.10 sec) ch2o_dip46.inp - OK ( 28.03 sec) ch2o_dip47.inp - OK ( 28.32 sec) ch2o_dip48.inp - OK ( 31.74 sec) h2o_xc_dip40.inp - OK ( 35.41 sec) h2o_xc_dip41.inp - OK ( 33.58 sec) h2o_xc_dip42.inp - OK ( 25.94 sec) ch2o_xc_dip45.inp - OK ( 52.01 sec) ch2o_xc_dip46.inp - OK ( 42.28 sec) ch2o_xc_dip47.inp - OK ( 28.97 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-acc-4 (150 of 406) done in 391.31 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-kp-1 c_1.inp -45.1038466 OK ( 7.75 sec) c_2.inp -45.68042106 OK ( 19.05 sec) c_3.inp -45.66762356 OK ( 10.29 sec) c_4.inp -45.66762356 OK ( 9.11 sec) c_5.inp -46.02680479 OK ( 4.44 sec) c_6.inp -46.02680479 OK ( 4.52 sec) c_gapw.inp -302.0626071 OK ( 8.14 sec) c_gapwxc.inp -45.66746891 OK ( 9.35 sec) cn_1.inp -49.26750299 OK ( 24.90 sec) c_dos.inp -45.65703654 OK ( 12.02 sec) h_sym_red.inp -4.349166469 OK ( 5.57 sec) h_sym_red_restart.inp -4.349166473 OK ( 0.80 sec) h_noncanonical_kpsym.inp:E_total -4.349166469 OK ( 4.79 sec) h_noncanonical_kpsym.inp:N_special_kpoints 4 OK ( 4.79 sec) h_auto_noncanonical_kpsym.inp:E_total -4.349166469 OK ( 5.23 sec) h_auto_noncanonical_kpsym.inp:N_special_kpoints 4 OK ( 5.23 sec) h_canonical_kpsym.inp:E_total -4.349166469 OK ( 4.86 sec) h_canonical_kpsym.inp:N_special_kpoints 2 OK ( 4.86 sec) h_canonical_cart_kpsym.inp:E_total -4.349166469 OK ( 4.68 sec) h_canonical_cart_kpsym.inp:N_special_kpoints 2 OK ( 4.68 sec) h_inv_red.inp -4.349166469 OK ( 4.71 sec) h_ortho_sym_red.inp -2.735922383 OK ( 3.31 sec) h_mono_sym_red.inp -3.151397113 OK ( 2.93 sec) h_hex_c3_gamma_k290.inp:E_total -9.298408817 OK ( 7.01 sec) h_hex_c3_gamma_k290.inp:N_special_kpoints 20 OK ( 7.01 sec) h_fcc_wannier90_scf_mp.inp:E_total -4.345243884 OK ( 4.89 sec) h_fcc_wannier90_scf_mp.inp:N_special_kpoints 1 OK ( 4.89 sec) h_fcc_wannier90_scf_mp.inp:WANNIER90_SCF_MO_REUSE - OK ( 4.89 sec) h_fcc_wannier90_scf_mp.inp:WANNIER90_DEGENERATE_SUBSPACE_ALIGN - OK ( 4.89 sec) h_fcc_wannier90_scf_mp_bloch.inp:E_total -4.345243884 OK ( 3.97 sec) h_fcc_wannier90_scf_mp_bloch.inp:N_special_kpoints 1 OK ( 3.97 sec) h_fcc_wannier90_scf_mp_bloch.inp:WANNIER90_SCF_MO_REUSE - OK ( 3.97 sec) h_fcc_wannier90_scf_mp_bloch.inp:WANNIER90_DEGENERATE_SUBSPACE_ALIGN - OK ( 3.97 sec) h_fcc_wannier90_scf_mp_bloch.inp:WANNIER90_USE_BLOCH_PHASES - OK ( 3.97 sec) h_fcc_wannier90_scf_mp_bloch.inp:WANNIER90_BLOCH_PHASE_GAUGE - OK ( 3.97 sec) h_fcc_wannier90_scf_mp_4_bloch_validate.inp:E_total -4.309643107 OK ( 13.08 sec) h_fcc_wannier90_scf_mp_4_bloch_validate.inp:N_special_kpoints 4 OK ( 13.08 sec) h_fcc_wannier90_scf_mp_4_bloch_validate.inp:WANNIER90_SCF_MO_REUSE - OK ( 13.08 sec) h_fcc_wannier90_scf_mp_4_bloch_validate.inp:WANNIER90_DEGENERATE_SUBSPACE_ALIGN - OK ( 13.08 sec) h_fcc_wannier90_scf_mp_4_bloch_validate.inp:WANNIER90_USE_BLOCH_PHASES - OK ( 13.08 sec) h_fcc_wannier90_scf_mp_4_bloch_validate.inp:WANNIER90_BLOCH_PHASE_GAUGE - OK ( 13.08 sec) h_fcc_wannier90_scf_mp_4_bloch_validate.inp:WANNIER90_REUSE_VALIDATION - OK ( 13.08 sec) h_fcc_wannier90_scf_inv.inp -4.345243884 OK ( 3.73 sec) h_fcc_wannier90_scf_full.inp -4.345243884 OK ( 4.33 sec) h_fcc_general_wannier90_scf_full.inp -4.345243884 OK ( 4.05 sec) h_fcc_general_wannier90_k290.inp:E_total -4.345243884 OK ( 4.03 sec) h_fcc_general_wannier90_k290.inp:N_special_kpoints 1 OK ( 4.03 sec) h_fcc_general_wannier90_k290.inp:WANNIER90_SCF_MO_REUSE - OK ( 4.03 sec) h_fcc_general_wannier90_k290.inp:WANNIER90_DEGENERATE_SUBSPACE_ALIGN - OK ( 4.03 sec) h_fcc_macdonald_wannier90_k290.inp:E_total -4.345243884 OK ( 3.87 sec) h_fcc_macdonald_wannier90_k290.inp:N_special_kpoints 1 OK ( 3.87 sec) h_fcc_macdonald_wannier90_k290.inp:WANNIER90_SCF_MO_REUSE - OK ( 3.87 sec) h_fcc_macdonald_wannier90_k290.inp:WANNIER90_DEGENERATE_SUBSPACE_ALIGN - OK ( 3.87 sec) he_sc_wannier90_scf_sym.inp:E_total -2.951457067 OK ( 1.54 sec) he_sc_wannier90_scf_sym.inp:N_special_kpoints 1 OK ( 1.54 sec) he_sc_wannier90_scf_sym.inp:WANNIER90_SCF_MO_REUSE - OK ( 1.54 sec) he_sc_wannier90_scf_bloch.inp:E_total -2.951457067 OK ( 1.06 sec) he_sc_wannier90_scf_bloch.inp:N_special_kpoints 1 OK ( 1.06 sec) he_sc_wannier90_scf_bloch.inp:WANNIER90_SCF_MO_REUSE - OK ( 1.06 sec) he_sc_wannier90_scf_bloch.inp:WANNIER90_USE_BLOCH_PHASES - OK ( 1.06 sec) he_sc_wannier90_scf_bloch.inp:WANNIER90_BLOCH_PHASE_GAUGE - OK ( 1.06 sec) he_sc_wannier90_scf_validate.inp:E_total -2.951457067 OK ( 1.56 sec) he_sc_wannier90_scf_validate.inp:N_special_kpoints 1 OK ( 1.56 sec) he_sc_wannier90_scf_validate.inp:WANNIER90_SCF_MO_REUSE - OK ( 1.56 sec) he_sc_wannier90_scf_validate.inp:WANNIER90_REUSE_VALIDATION - OK ( 1.56 sec) he2_sc_wannier90_scf_sym_2band.inp:E_total -5.784783251 OK ( 2.25 sec) he2_sc_wannier90_scf_sym_2band.inp:N_special_kpoints 1 OK ( 2.25 sec) he2_sc_wannier90_scf_sym_2band.inp:WANNIER90_SCF_MO_REUSE - OK ( 2.25 sec) he2_sc_wannier90_scf_bloch.inp:E_total -5.784783251 OK ( 2.49 sec) he2_sc_wannier90_scf_bloch.inp:N_special_kpoints 1 OK ( 2.49 sec) he2_sc_wannier90_scf_bloch.inp:WANNIER90_SCF_MO_REUSE - OK ( 2.49 sec) he2_sc_wannier90_scf_bloch.inp:WANNIER90_USE_BLOCH_PHASES - OK ( 2.49 sec) he2_sc_wannier90_scf_bloch.inp:WANNIER90_BLOCH_PHASE_GAUGE - OK ( 2.49 sec) h_tetra_c4_sym_red.inp -3.951135019 OK ( 2.17 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-kp-1 (151 of 406) done in 396.25 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/Fist/regtest-1-2 water_3.inp 0.002476946664 OK ( 1.26 sec) water_3_g3x3.inp -0.0001460912836 OK ( 0.77 sec) water_3_dist.inp -0.000146090953 OK ( 0.75 sec) water32_hbonds_2.inp -1.107906624 OK ( 0.69 sec) water_hbonds_dist.inp 7.579961446e-05 OK ( 0.69 sec) ethene.inp 0.003001931812 OK ( 0.67 sec) butane.inp 0.04659131174 OK ( 2.84 sec) deca_ala.inp -1.036150905 OK ( 0.25 sec) deca_ala2.inp -1.036144564 OK ( 0.32 sec) deca_ala2_xyz.inp -1.011389102 OK ( 0.47 sec) deca_ala2_xyz_pdb.inp -1.026383719 OK ( 0.32 sec) deca_ala3.inp -1.036150905 OK ( 0.24 sec) deca_ala_reftraj.inp -1.036150905 OK ( 0.34 sec) deca_ala4.inp -1.041881139 OK ( 0.29 sec) deca_ala_reftraj2.inp -1.041881139 OK ( 0.28 sec) deca_ala_reftraj3.inp -1.041515539 OK ( 0.17 sec) deca_ala5.inp -0.9626500418 OK ( 0.35 sec) h2po4.inp -7.93833783 OK ( 1.47 sec) deca_ala6.inp -1.041881139 OK ( 0.37 sec) deca_ala_reftraj4.inp -1.041881139 OK ( 0.33 sec) multi_psf.inp -3.795124601 OK ( 2.42 sec) multi_frag.inp -4.17322869 OK ( 3.46 sec) multi_frag_check.inp -4.17322869 OK ( 2.18 sec) deca_ala_intern.inp 0.1527991429 OK ( 0.15 sec) water_intern.inp 0.003267090217 OK ( 0.10 sec) argon_msst.inp 400.6214697 OK ( 0.16 sec) argon_msst_damped.inp 393.9878894 OK ( 0.19 sec) h2.inp 0.0031286159 OK ( 0.08 sec) h2_parse.inp 0.0031286159 OK ( 0.06 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/Fist/regtest-1-2 (152 of 406) done in 21.67 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-rpa-cubic-scaling Cubic_RPA_H2O_standard.inp -17.16010485 OK ( 8.27 sec) Cubic_RPA_H2O_check_filtering.inp -17.16010483 OK ( 4.29 sec) Cubic_RPA_2x_H2_check_filtering.inp -2.119159932 OK ( 5.21 sec) Cubic_RPA_CH3.inp -7.414901056 OK ( 7.93 sec) Cubic_RPA_H2O_standard_svd.inp -17.16010485 OK ( 4.46 sec) RPA_kpoints_H2O.inp -17.38389008 OK ( 6.91 sec) RPA_kpoints_H2O_kpsym.inp:M011 -17.38389008 OK ( 5.08 sec) RPA_kpoints_H2O_kpsym.inp:N_special_kpoints 2 OK ( 5.08 sec) RPA_kpoints_H2O_batched.inp -17.38389011 OK ( 16.90 sec) Cubic_RPA_H2O_admm.inp -17.14706579 OK ( 9.12 sec) Cubic_RPA_CH3_ri-hfx.inp -7.414775788 OK ( 7.62 sec) Cubic_RPA_H2O_ri-hfx.inp -17.15986502 OK ( 6.19 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-rpa-cubic-scaling (153 of 406) done in 87.07 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-mp2-grad-solvers H2O_grad_cg.inp -16.99004984 OK ( 33.41 sec) H2O_grad_sd.inp -16.99004942 OK ( 18.39 sec) H2O_grad_pr.inp -16.9900491 OK ( 21.40 sec) H2O_grad_richardson.inp -16.99005082 OK ( 22.48 sec) H2O_grad_cg_enforce.inp -16.99004984 OK ( 21.82 sec) H2O_grad_cg_recalc.inp -16.99004945 OK ( 25.36 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-mp2-grad-solvers (154 of 406) done in 142.86 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-nmr-1 H2O-NMR-1.inp 60.5916 OK ( 15.05 sec) H2O-NMR-1_rst.inp 60.5916 OK ( 7.47 sec) H2O-NMR-2.inp 60.5387 OK ( 12.81 sec) H2O-NMR-3.inp 60.4205 OK ( 10.76 sec) H2O-NMR-4.inp 75.1661 OK ( 5.70 sec) H2O-NMR-5.inp 60.5387 OK ( 14.90 sec) H2O-NMR-6.inp 60.5387 OK ( 10.51 sec) H2O-NMR-7.inp 60.5916 OK ( 8.76 sec) H2O-NMR-8.inp 60.5387 OK ( 12.96 sec) H2O-NMR-9.inp 60.4205 OK ( 8.07 sec) H2O-NMR-10.inp 60.5916 OK ( 8.60 sec) H2O-NMR-11.inp 60.5387 OK ( 12.84 sec) H2O-NMR-12.inp 60.6583 OK ( 11.86 sec) H2O-NMR-1-postene.inp 60.5916 OK ( 11.25 sec) H2O-NMR-1-postgeo.inp 64.1761 OK ( 45.97 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-nmr-1 (155 of 406) done in 197.52 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/Fist/regtest-2 H2O-32_ewald.inp -0.6115439358 OK ( 0.51 sec) H2O-32_PME.inp -0.6115441813 OK ( 0.92 sec) H2O-32_SPME.inp -0.6115450213 OK ( 0.76 sec) H2O-32_SPME_avg2.inp -0.6052731985 OK ( 0.20 sec) H2O-32_SPME_res_1.inp -0.600749554 OK ( 0.25 sec) H2O-32_SPME_res_2.inp -0.5899348033 OK ( 0.27 sec) H2O-32_SPME_res_3.inp -0.5958816533 OK ( 0.25 sec) H2O-32_SPME_res_4.inp -0.6089530269 OK ( 0.23 sec) H2O-32_NPT.inp -0.6145239942 OK ( 0.53 sec) H2O-32_NPT_res_1.inp -0.5973149057 OK ( 0.20 sec) H2O-32_NPT_res_2.inp -0.5883765526 OK ( 0.40 sec) H2O-32_NPT_res_3.inp -0.6017091629 OK ( 0.25 sec) H2O-32_NPT_res_4.inp -0.6173833818 OK ( 0.23 sec) H2O-32_NPT_res_5.inp -0.6145239942 OK ( 0.57 sec) water_IPBV.inp -7.744266187 OK ( 1.62 sec) water_IPBV_flex.inp -6.428099995 OK ( 0.92 sec) sod.inp 11.94215043 OK ( 0.23 sec) sod2.inp 11.94215043 OK ( 0.21 sec) H2O-32_SPME_fixed.inp -0.6246238854 OK ( 1.34 sec) H2O-32_SPME_fixed_mol.inp -0.6293465297 OK ( 1.30 sec) nacl_wat.inp -9.110296224 OK ( 2.30 sec) H2O-ST_debug.inp 1.978361e-06 OK ( 3.42 sec) H2O-32_SPME_fixed_clv.inp -8.022027443e-05 OK ( 1.99 sec) H2O-32_SPME_fixed_cross_clv.inp -0.004523242226 OK ( 1.87 sec) H2O_cs_intra_debug.inp:M054 3.7057675e-18 OK ( 3.22 sec) H2O_cs_intra_debug.inp:M082 1.57e-06 OK ( 3.22 sec) H2O_cs_intra_geo_opt.inp -0.9176996145 OK ( 0.64 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/Fist/regtest-2 (156 of 406) done in 27.82 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-ps-implicit-1-3 Ar_mixed_aa_planar.inp -21.07446802 OK ( 12.14 sec) Ar_mixed_planar.inp -21.07446762 OK ( 9.89 sec) Ar_mixed_aa_planar-ns_cell.inp -31.31642934 OK ( 3.66 sec) Ar_spatial_dep_dielec.inp -33.08869361 OK ( 10.58 sec) Ar_mixed_aa_planar-osc-field.inp -21.07446805 OK ( 17.75 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-ps-implicit-1-3 (157 of 406) done in 54.02 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-debug-2 h2o_lri.inp 22.21657038 OK ( 29.72 sec) h2o_pade_fd.inp 16.83333632 OK ( 44.12 sec) h2o_hfx.inp 10.69901972 OK ( 16.59 sec) h2o_hfx_admm.inp 15.32510905 OK ( 22.23 sec) h2o_admm_gapw.inp 10.85719649 OK ( 27.05 sec) h2o_admm_x.inp 10.87904453 OK ( 32.95 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-debug-2 (158 of 406) done in 172.67 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-rel h2o-1.inp -75.93975428 OK ( 9.63 sec) h2o-2.inp -75.93978939 OK ( 5.18 sec) h2o-3.inp -75.94409355 OK ( 18.33 sec) h2o-4.inp -75.95928404 OK ( 19.47 sec) h2o-5.inp -75.51398967 OK ( 20.34 sec) Hg_rel.inp -19596.66536 OK ( 51.33 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-rel (159 of 406) done in 124.27 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-acc-5 h2o_f01.inp:TDDFPT_Check_Energy 0.13848605 OK ( 17.74 sec) h2o_f01.inp:TDDFPT_Check_Osc_Strength 0.038340656 OK ( 17.74 sec) h2o_f01_fine.inp:TDDFPT_Check_Energy 0.13237977 OK ( 24.57 sec) h2o_f01_fine.inp:TDDFPT_Check_Osc_Strength 0.05472253 OK ( 24.57 sec) h2o_f01_coulomb_only.inp:TDDFPT_Check_Energy 1.0125751 OK ( 12.34 sec) h2o_f01_coulomb_only.inp:TDDFPT_Check_Osc_Strength 0.5043825 OK ( 12.34 sec) h2o_f01_pbe_gapwxc.inp:TDDFPT_Check_Energy 0.1384947 OK ( 12.82 sec) h2o_f01_pbe_gapwxc.inp:TDDFPT_Check_Osc_Strength 0.038297662 OK ( 12.82 sec) h2o_f01_pbe.inp:TDDFPT_Check_Energy 0.14129308 OK ( 14.63 sec) h2o_f01_pbe.inp:TDDFPT_Check_Osc_Strength 0.037171859 OK ( 14.63 sec) h2o_f01_pbe_fine_xc.inp:TDDFPT_Check_Energy 0.13584924 OK ( 22.36 sec) h2o_f01_pbe_fine_xc.inp:TDDFPT_Check_Osc_Strength 0.040367983 OK ( 22.36 sec) h2o_f02_coulomb_only.inp:TDDFPT_Check_Energy 0.2020913 OK ( 12.42 sec) h2o_f02_coulomb_only.inp:TDDFPT_Check_Osc_Strength 0.23119518 OK ( 12.42 sec) h2o_t01.inp - OK ( 28.76 sec) h2o_t02.inp - OK ( 33.74 sec) h2o_t03.inp - OK ( 42.42 sec) h2o_t04.inp - OK ( 68.36 sec) h2o_t05.inp - OK ( 20.07 sec) h2o_t06.inp - OK ( 27.46 sec) h2o_t07.inp - OK ( 26.65 sec) h2o_t08.inp - OK ( 19.01 sec) h2o_t09.inp - OK ( 14.52 sec) h2o_t10.inp - OK ( 10.19 sec) h2o_t11.inp - OK ( 15.44 sec) h2o_t12.inp - OK ( 16.85 sec) bnt1.inp - OK ( 15.08 sec) bnt2.inp - OK ( 10.68 sec) bnt3.inp - OK ( 10.32 sec) ft1.inp - OK ( 34.64 sec) ft2.inp - OK ( 25.64 sec) ft3.inp - OK ( 34.56 sec) ft3_fine.inp - OK ( 37.28 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-acc-5 (160 of 406) done in 725.41 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-as-2 h2_gpw_nostore.inp:E_total -1.12622646 OK ( 5.51 sec) h2_gpw_nostore.inp:M092 4.08481738 OK ( 5.51 sec) h2_gpw_ht.inp:E_total -1.12622646 OK ( 2.98 sec) h2_gpw_ht.inp:M092 4.08599253 OK ( 2.98 sec) h2_gpw_ht_nostore.inp:E_total -1.12622646 OK ( 3.23 sec) h2_gpw_ht_nostore.inp:M092 4.08599253 OK ( 3.23 sec) h2_gpw_nostore_group.inp:E_total -1.12622646 OK ( 3.36 sec) h2_gpw_nostore_group.inp:M092 4.08481738 OK ( 3.36 sec) h2_gpw_ht_group.inp:E_total -1.12622646 OK ( 2.84 sec) h2_gpw_ht_group.inp:M092 4.08599253 OK ( 2.84 sec) h2_gpw_ht_nostore_group.inp:E_total -1.12622646 OK ( 2.67 sec) h2_gpw_ht_nostore_group.inp:M092 4.08599253 OK ( 2.67 sec) h2_gpw_ht_roks.inp:E_total -0.5476191056 OK ( 3.87 sec) h2_gpw_ht_roks.inp:M092 4.386293 OK ( 3.87 sec) h2_gpw_ht_roks.inp:FCIDUMP_MS2 1 OK ( 3.87 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-as-2 (161 of 406) done in 52.78 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-kp-hfx-ri-admm hBN_gapw_lsd.inp -12.02609528 OK ( 13.77 sec) hBN_gpw_pbe0.inp -11.41968066 OK ( 7.68 sec) LiH_gapw_pbex.inp -7.64612134 OK ( 14.47 sec) LiH_gpw_none.inp -6.189964615 OK ( 6.99 sec) diamond_admmp.inp -9.597066989 OK ( 9.91 sec) diamond_admmq.inp -10.06148326 OK ( 9.12 sec) diamond_admms.inp -79.26273916 OK ( 10.86 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-kp-hfx-ri-admm (162 of 406) done in 72.81 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/xTB/regtest-2 H2O-field-gopt.inp -5.769708189 OK ( 2.59 sec) H2O-field-gopt-lsd.inp -5.769707972 OK ( 12.15 sec) H2O-field.inp - OK ( 7.11 sec) H2O-field-lsd.inp -5.769592333 OK ( 0.83 sec) HF-field.inp -5.701622778 OK ( 3.32 sec) HF-field-gopt.inp -5.655930977 OK ( 4.55 sec) HF-field-debug.inp - OK ( 15.02 sec) HF-dfilter-debug.inp - OK ( 7.94 sec) HF-dfield-gopt.inp -5.660658889 OK ( 1.75 sec) HF-dfield.inp -5.660522424 OK ( 0.98 sec) HF-dfield-debug.inp - OK ( 4.77 sec) HF-loc-field.inp -5.652863033 OK ( 0.32 sec) HF-loc-field-gopt.inp -5.657599616 OK ( 5.47 sec) HF-loc-field-debug.inp - OK ( 7.18 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/xTB/regtest-2 (163 of 406) done in 73.97 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-nmr-4 he-gapw-1.inp 100.307 OK ( 5.03 sec) h2o-gapw-1.inp 458.213 OK ( 11.74 sec) ch4-gapw-1.inp 332.896 OK ( 15.87 sec) o2-gapw-uks-1.inp 754.53 OK ( 34.28 sec) he-gapw-no-soft-1.inp 8.07283e-07 OK ( 2.18 sec) c2h2_list-1.inp 287.95 OK ( 21.71 sec) no_list-1.inp 539.19 OK ( 33.90 sec) h2o-no2-selected-states-1.inp 431.547 OK ( 45.87 sec) h2o-no2-selected-states-2.inp 323.211 OK ( 60.34 sec) w2_3-selected-states-1.inp 364.094 OK ( 29.51 sec) w2_3-selected-states-2.inp 1698.09 OK ( 4.30 sec) ch4-gapw-restart-1.inp 332.896 OK ( 9.39 sec) o2-gapw-uks-restart-1.inp 754.643 OK ( 33.59 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-nmr-4 (164 of 406) done in 307.73 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-ps-implicit-2-2 H2O_mixed_periodic_aa_planar.inp -17.23324627 OK ( 27.62 sec) H2O_mixed_periodic_planar.inp -17.23057684 OK ( 30.74 sec) H2O_spatial_rho_dep_dielec.inp -17.2244645 OK ( 18.68 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-ps-implicit-2-2 (165 of 406) done in 77.04 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-hfx-ri-2 CH-hfx-ri-rho.inp -38.2647436 OK ( 30.52 sec) CH-hfx-ri-mo.inp -38.26762811 OK ( 46.03 sec) Ne-hfx-pbc-metric-rho.inp -636.7201344 OK ( 14.14 sec) Ne-hfx-pbc-metric-mo.inp -635.5117521 OK ( 19.70 sec) CH3-b3lyp-ADMM.inp -7.330092856 OK ( 28.67 sec) H2O-pbe0-stress-truncated.inp 11057.81487 OK ( 21.19 sec) H2O-hfx-stress-identity.inp 7894.29744 OK ( 10.01 sec) He_debug.inp - OK ( 12.15 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-hfx-ri-2 (166 of 406) done in 182.42 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-gw2x H2O-B3LYP-pseudo_cano.inp 538.170258 OK ( 13.38 sec) H2O-B3LYP-GW2Xs.inp 537.831758 OK ( 6.88 sec) HCN-PBE0-SCS_GW2X.inp 404.819361 OK ( 13.96 sec) O2-HF-uks.inp 524.866496 OK ( 11.37 sec) CH3F-PBEh-admm-pseudo.inp 680.050621 OK ( 23.19 sec) Ne-pbc-shortrange.inp 904.378971 OK ( 6.85 sec) Ne-pbc-truncated.inp 919.922795 OK ( 5.07 sec) SiH4-HF-xps_only.inp 106.675736 OK ( 18.49 sec) SiH4-BHandHLYP-xps_only.inp 106.089668 OK ( 13.26 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-gw2x (167 of 406) done in 112.45 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-admm-1 CH3-BP-MO_DIAG.inp -7.400420565 OK ( 25.91 sec) CH3-BP-MO_NO_DIAG.inp -7.400420565 OK ( 18.68 sec) CH3-BP-NONE.inp -7.397722021 OK ( 24.12 sec) CH3-BP-NONE_OT_OFF.inp -7.398047942 OK ( 11.34 sec) CH3-BP-NO_CORR_GPW.inp -7.429841954 OK ( 20.95 sec) CH3-BP-NO_CORR_GAPW.inp -39.16560942 OK ( 38.24 sec) H2O-admm-emd.inp -16.8569938 OK ( 27.94 sec) H2O-admm-emd_lsd.inp -16.87549137 OK ( 43.87 sec) H2-admm-rtp.inp -0.7637960793 OK ( 27.36 sec) H2-admm-rtp_restart.inp -0.7637960807 OK ( 13.09 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-admm-1 (168 of 406) done in 251.51 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-gapw-1 CO.inp -110.2423313 OK ( 2.28 sec) CO_xastphh.inp -100.2517107 OK ( 6.46 sec) CO_xastphh_r.inp -90.51322995 OK ( 2.97 sec) CO_xastpfh.inp -79.09997117 OK ( 4.17 sec) CH3SH_xastpfh_overlap.inp -430.5191253 OK ( 78.42 sec) CH3SH_xastpfh_list.inp -430.5190793 OK ( 24.83 sec) c8_pmix_gapw_all.inp -302.6337674 OK ( 14.74 sec) c8_pmix_gapw_all_xashh.inp -297.7708829 OK ( 25.74 sec) c8_broy_gapw_all.inp -302.9969251 OK ( 13.58 sec) c8_broy_gapw_all_xashh.inp -298.1724738 OK ( 32.74 sec) CO_xastpfh_gsot.inp -79.09997114 OK ( 33.60 sec) CO_xastpflex.inp -104.7756481 OK ( 32.96 sec) CO_xastpflex_c0.3l0.7.inp -96.35024543 OK ( 6.02 sec) CO_xastpflex_c0.3.inp -96.24333753 OK ( 5.87 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-gapw-1 (169 of 406) done in 284.38 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-mp2-block H2O_block_mp2.inp -17.18255771 OK ( 18.02 sec) CH3_block_mp2.inp -7.284101371 OK ( 15.67 sec) H2O_block_lr.inp -16.85061087 OK ( 12.44 sec) H2O_block_rpa.inp -17.14569122 OK ( 11.98 sec) H2O_block_mp2_grad.inp -16.99004945 OK ( 59.18 sec) H2O_block_sos_mp2_grad.inp -17.12960093 OK ( 109.72 sec) H2O_block_rpa_grad.inp -17.50431504 OK ( 148.52 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-mp2-block (170 of 406) done in 375.52 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-lvlshift c2h2-gpw-inverse.inp:E_total -12.47387109 OK ( 16.57 sec) c2h2-gpw-inverse.inp:E_gap_DFT_2 0.261219 OK ( 16.57 sec) c2h2-gpw-off.inp:E_total -12.47387109 OK ( 12.60 sec) c2h2-gpw-off.inp:E_gap_DFT_2 0.261219 OK ( 12.60 sec) c2h2-gpw-off_svd.inp:E_total -12.3631507 OK ( 22.52 sec) c2h2-gpw-off_svd.inp:E_gap_DFT_2 0.299207 OK ( 22.52 sec) c2h2-gpw-reduce.inp:E_total -12.47387109 OK ( 12.71 sec) c2h2-gpw-reduce.inp:E_gap_DFT_2 0.261219 OK ( 12.71 sec) c2h2-gpw-restore.inp:E_total -12.47387109 OK ( 15.37 sec) c2h2-gpw-restore.inp:E_gap_DFT_2 0.261219 OK ( 15.37 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-lvlshift (171 of 406) done in 159.57 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-almo-md almo-md-full-scf.inp -136.7058452 OK ( 38.33 sec) almo-md-full-x-then-scf.inp -136.9860951 OK ( 93.78 sec) almo-md-no-aspc.inp -136.4734843 OK ( 26.95 sec) xalmo-scf-md.inp -136.7055993 OK ( 51.20 sec) almo-md.inp -136.6225825 OK ( 37.64 sec) almo-md-wannier.inp -136.473479 OK ( 43.57 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-almo-md (172 of 406) done in 291.48 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-ri-laplace-mp2-cubic-2 H2O_md.inp -17.03504006 OK ( 29.99 sec) H2O_md_periodic.inp -17.07281953 OK ( 40.96 sec) H2O_dh_admm.inp -17.37416131 OK ( 65.23 sec) H2O_dh_meta.inp -17.09839088 OK ( 89.40 sec) H2O_dh_stress.inp -106026.737 OK ( 71.15 sec) CH3_md.inp -7.305999531 OK ( 98.52 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-ri-laplace-mp2-cubic-2 (173 of 406) done in 395.25 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/Pimd/regtest-1 h2o_pint_fist_nose.inp 0.01072113287 OK ( 0.64 sec) h2o_pint_fist_nose_restart.inp 0.01072368584 OK ( 1.13 sec) h2o_pint_qs_nve.inp -17.13740405 OK ( 33.34 sec) h2o_pint_qs_nose.inp -17.12953708 OK ( 28.73 sec) h2o_pint_qs_nose_restart.inp -17.12953688 OK ( 27.07 sec) h2o_pint_exact_harm.inp 0.00285427771 OK ( 0.68 sec) h2o_pint_rpmd.inp 0.01150348773 OK ( 0.64 sec) h2o_pint_constraints_nose.inp 0.009752748812 OK ( 0.54 sec) h2o_pint_constraints_exact.inp 0.002812781208 OK ( 0.73 sec) h2o_pint_beadwise_constraints_exact.inp 0.002656664555 OK ( 0.26 sec) he32_only.inp -2.141557593e-05 OK ( 3.23 sec) he32_only_restart.inp -1.437723666e-05 OK ( 3.12 sec) water-in-helium.inp 0.001071754682 OK ( 3.04 sec) water-in-helium-restart.inp 0.001071612015 OK ( 2.60 sec) water-in-helium-lastforce.inp 0.001070816683 OK ( 2.06 sec) h2o_cmd_nose.inp 0.02504992648 OK ( 7.48 sec) h2o_cmd_pile.inp 0.006724687766 OK ( 6.63 sec) h2o_bcmd.inp 0.01185423499 OK ( 6.69 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/Pimd/regtest-1 (174 of 406) done in 128.60 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/Fist/regtest-1-3 TNF2.inp -0.0277253995 OK ( 3.26 sec) TNF2_OPLS.inp -0.0322667243 OK ( 4.60 sec) H+.inp 0.016349648 OK ( 0.93 sec) ef.inp 0.0002374429735 OK ( 0.04 sec) h2o-32-g3x3-mult.inp -0.6108811618 OK ( 0.99 sec) 1atom_multipole.inp 3.42644949e-07 OK ( 0.09 sec) multipole_charge.inp -15.28764244 OK ( 0.07 sec) multipole_charge_check.inp -15.28764165 OK ( 0.07 sec) multipole_charge2.inp 6.59667401 OK ( 0.06 sec) multipole_charge3.inp 2.73306025 OK ( 0.05 sec) multipole_charge_dipole.inp -0.07507070758 OK ( 0.05 sec) multipole_charge_quadrupole.inp -0.0750696115 OK ( 0.03 sec) multipole_dipole.inp -0.01081858895 OK ( 0.07 sec) multipole_dipole_quadrupole.inp -0.002019442612 OK ( 0.07 sec) multipole_quadrupole.inp -0.001005395772 OK ( 0.07 sec) multipole_zero.inp 0.1138900356 OK ( 0.06 sec) deca_ala_include.inp -1.036150905 OK ( 0.26 sec) multipole_ch_dip.dbg_f.inp -1.244734915 OK ( 1.11 sec) multipole_ch_dip.dbg_f_real.inp -1.244734654 OK ( 1.78 sec) multipole_ch_dip.dbg_f_rec.inp -1.245929488 OK ( 1.95 sec) multipole_ch_dip_qu.dbg_f.inp -0.4259598384 OK ( 0.58 sec) multipole_ch_qu.dbg_f.inp -1.023163613 OK ( 0.63 sec) multipole_ch_qu.dbg_f_real.inp -1.023163703 OK ( 3.18 sec) multipole_ch_qu.dbg_f_rec.inp -1.084720514 OK ( 1.70 sec) multipole_charge.dbg_f.inp -0.4486011401 OK ( 0.17 sec) multipole_charge.dbg_f_real.inp -0.445548301 OK ( 1.53 sec) multipole_charge.dbg_f_rec.inp -0.4486216233 OK ( 0.29 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/Fist/regtest-1-3 (175 of 406) done in 23.68 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-LnPP2 cecl3.inp -77.44297796 OK ( 39.62 sec) prcl3.inp -78.92550303 OK ( 28.25 sec) ndcl3.inp -79.61434159 OK ( 32.10 sec) pmcl3.inp -80.14637339 OK ( 24.30 sec) smcl3.inp -80.74736186 OK ( 30.65 sec) eucl3.inp -81.47473679 OK ( 30.70 sec) gdcl3.inp -82.15217827 OK ( 34.35 sec) tbcl3.inp -82.76605346 OK ( 29.39 sec) dycl3.inp -83.42657165 OK ( 35.33 sec) hocl3.inp -84.08297419 OK ( 36.35 sec) ercl3.inp -84.75000682 OK ( 27.83 sec) tmcl3.inp -85.16789203 OK ( 26.52 sec) ybcl3.inp -85.88678285 OK ( 27.06 sec) lucl3.inp -86.49631414 OK ( 28.01 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-LnPP2 (176 of 406) done in 430.45 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-admm-qps-2 H2O-ADMMP-GAPW_force.inp - OK ( 37.17 sec) H2O-ADMMQ-OPTX_geopt.inp -16.88367438 OK ( 13.92 sec) H2O-ADMMS-HYB_stress.inp 21234.33999 OK ( 8.14 sec) O2-ADMMP-HYB_geopt.inp -31.76841059 OK ( 21.89 sec) O2-ADMMQ-GAPW_stress.inp 26891.45758 OK ( 15.19 sec) O2-ADMMS-OPTX_force.inp - OK ( 73.64 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-admm-qps-2 (177 of 406) done in 169.94 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/Fist/regtest-15 metadyn1.inp -0.004656729457 OK ( 0.43 sec) metadyn2.inp -0.001467269462 OK ( 0.39 sec) metadyn3.inp -0.004655413968 OK ( 0.43 sec) metadyn4.inp -0.004664340983 OK ( 0.40 sec) metadyn5.inp 0.002608156579 OK ( 0.42 sec) metadyn6.inp -0.0001905990685 OK ( 0.36 sec) metadyn7.inp -0.0003393490556 OK ( 0.38 sec) metadyn8.inp 0.009809400932 OK ( 0.44 sec) fixed_points.inp 17.20019987 OK ( 0.06 sec) mtd_test0.inp -0.007528444529 OK ( 8.13 sec) mtd_test0_hill.inp -0.008277939535 OK ( 7.83 sec) mtd_test0_cuthill.inp -0.008761486351 OK ( 8.88 sec) mtd_test0_hillslow.inp -0.009752719333 OK ( 7.21 sec) mtd_test0_cuthillslow.inp -0.009807947449 OK ( 6.31 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/Fist/regtest-15 (178 of 406) done in 41.67 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-admm-4 H2+-BLOCKED-PURIFY-BLOCKED.inp -0.4955367553 OK ( 21.02 sec) 2H2O-BLOCKED-PURIFY-OFF.inp -34.07863706 OK ( 25.39 sec) 2H2O-BLOCKED-PURIFY-FULL.inp -34.07863653 OK ( 19.05 sec) 2H2O-BLOCKED-PURIFY-BLOCKED.inp -34.07863706 OK ( 18.53 sec) MD-1.inp -8.09070543 OK ( 67.35 sec) MD-2_OT.inp -8.088176633 OK ( 38.52 sec) MD-2_no_OT.inp -8.088175947 OK ( 21.82 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-admm-4 (179 of 406) done in 211.68 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-rtp-2 H2-emd_CN.inp -0.9022396856 OK ( 18.28 sec) H2-emd_EM.inp -0.9022400194 OK ( 19.29 sec) H2-emd_ETRS_PADE.inp -0.9022400194 OK ( 18.41 sec) H2-rtp_CN.inp -0.9022396834 OK ( 16.10 sec) H2-rtp_ETRS_PADE.inp -0.9022396835 OK ( 14.52 sec) H2-emd_restart.inp -0.9022400194 OK ( 20.77 sec) H2-emd_restart-1.inp -0.9022410277 OK ( 7.91 sec) H2-rtp_restart.inp -0.9022396835 OK ( 18.15 sec) H2-rtp_restart-1.inp -0.9022396836 OK ( 6.08 sec) H2-rtp-efield.inp -0.8312583089 OK ( 41.70 sec) H2-rtp-efield-vg.inp -0.8355022778 OK ( 28.47 sec) H2-rtp-efield-vg-restart.inp -0.7958942999 OK ( 9.43 sec) H2-emd-efield.inp -0.8760125223 OK ( 25.70 sec) H2-emd-efield-ramp.inp -0.8704554332 OK ( 27.66 sec) H2-emd-efield-custom.inp -0.8805787785 OK ( 13.42 sec) H2-rtp_ETRS_ARNOLDI.inp -0.8805676355 OK ( 6.23 sec) H2-emd_ETRS_ARNOLDI.inp -17.08579286 OK ( 28.48 sec) H2-emd_VG_ETRS_ARNOLDI.inp -17.08551343 OK ( 22.50 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-rtp-2 (180 of 406) done in 343.10 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-md-extrap extrap-1.inp -34.29743922 OK ( 10.90 sec) extrap-2.inp -34.29743947 OK ( 8.15 sec) extrap-3.inp -34.29743947 OK ( 9.49 sec) extrap-4.inp -34.29743962 OK ( 13.22 sec) extrap-5.inp -34.29743947 OK ( 4.47 sec) extrap-6.inp -34.2974397 OK ( 4.45 sec) extrap-7.inp -34.29743933 OK ( 4.85 sec) extrap-8.inp -34.29743792 OK ( 3.09 sec) extrap-9.inp -34.29743943 OK ( 4.41 sec) extrap-10.inp -34.29743947 OK ( 4.53 sec) extrap-11.inp:E_total -34.28459998 OK ( 15.17 sec) extrap-11.inp:gext 0.0636420418 OK ( 15.17 sec) extrap-12.inp:E_total -34.28459999 OK ( 10.21 sec) extrap-12.inp:gext 0.0782301061 OK ( 10.21 sec) extrap-1-far.inp -34.03789069 OK ( 4.01 sec) extrap-2-far.inp -34.03789067 OK ( 3.36 sec) extrap-3-far.inp -34.03789067 OK ( 3.50 sec) extrap-4-far.inp -34.03789067 OK ( 3.71 sec) extrap-5-far.inp -34.03789067 OK ( 4.64 sec) extrap-6-far.inp -34.03789056 OK ( 5.31 sec) extrap-7-far.inp -34.03789069 OK ( 4.91 sec) extrap-8-far.inp -34.03789067 OK ( 3.69 sec) extrap-9-far.inp -34.03789088 OK ( 4.19 sec) extrap-10-far.inp -34.03789067 OK ( 3.27 sec) extrap-11-far.inp:E_total -34.30871216 OK ( 9.06 sec) extrap-11-far.inp:gext 0.0320602668 OK ( 9.06 sec) extrap-12-far.inp:E_total -34.30871217 OK ( 8.22 sec) extrap-12-far.inp:gext 0.0855824003 OK ( 8.22 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-md-extrap (181 of 406) done in 193.48 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/xTB/regtest-3 NdF3.inp -16.3090402 OK ( 1.89 sec) h2o_rtp.inp -5.765391024 OK ( 10.41 sec) h2o_emd.inp -5.765692661 OK ( 15.73 sec) si8_wan.inp -14.36588825 OK ( 6.61 sec) si_kp.inp -14.73033108 OK ( 2.28 sec) tmol.inp -41.90845661 OK ( 18.27 sec) ch2o.inp -7.844565703 OK ( 2.35 sec) ch2o_print.inp -7.844565703 OK ( 5.18 sec) ch2o_cube.inp -7.844565703 OK ( 3.60 sec) ch2o_dens.inp -7.844565703 OK ( 2.90 sec) ch2o_loc.inp -13.55045388 OK ( 13.62 sec) ch2o_mos.inp -7.844565703 OK ( 1.78 sec) si_print.inp -14.73033123 OK ( 3.39 sec) si_band.inp -14.73033123 OK ( 1.45 sec) H2O-geo-pdos.inp -5.768724844 OK ( 1.01 sec) graphite-stm.inp -7.914032232 OK ( 6.57 sec) si_dos.inp -14.73033123 OK ( 1.85 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/xTB/regtest-3 (182 of 406) done in 98.89 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-lrigpw-2 2H2O_dpa_1.inp -34.38600001 OK ( 11.12 sec) 2H2O_dpa_2.inp -34.38595112 OK ( 8.29 sec) 2H2O_dpa_3.inp -34.17365942 WRONG RESULT ( 5.95 sec) 2H2O_dpa_4.inp -34.32111641 OK ( 6.77 sec) 2H2O_dpa_5.inp -34.38555803 OK ( 12.02 sec) 2H2O_dpa_6.inp -34.32111653 OK ( 9.11 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-lrigpw-2 (183 of 406) done in 53.26 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-debug-3 h2o_pbe0.inp 0.4119019637 OK ( 19.76 sec) h2o_pbe0_admm.inp 0.4263691899 OK ( 19.89 sec) h2o_HSE06.inp 0.4362638654 OK ( 14.70 sec) h2o_HSE06_admm.inp 0.3816884589 OK ( 20.45 sec) h2o_pbe0TC.inp 0.4301922613 OK ( 17.53 sec) h2o_pbe0TC_admm.inp 0.3903946649 OK ( 14.37 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-debug-3 (184 of 406) done in 106.68 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-hybrid-4 H2_PW_HFX.inp -0.7221763379 OK ( 3.34 sec) CH4-PBE0_TC.inp -8.022781744 OK ( 11.54 sec) CH3-PBE0_TC.inp -7.344138927 OK ( 15.51 sec) CH3-PBE0_TC_LRC.inp -7.359109306 OK ( 14.81 sec) CH4-PBE0_TC_LRC.inp -8.040041772 OK ( 12.41 sec) farming-1.inp - OK ( 18.11 sec) Ne_hybrid-rcam-b3lyp_tc.inp -128.8719672 OK ( 4.70 sec) Ne-periodic-shortrange.inp -772.9818464 OK ( 10.39 sec) wB97X-V.inp -1.110989886 OK ( 10.77 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-hybrid-4 (185 of 406) done in 101.58 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-grid simple_non-ortho_grid_auto.inp -19.99243424 OK ( 4.63 sec) simple_non-ortho_grid_validate.inp -19.99243424 OK ( 1.81 sec) simple_non-ortho_grid_ref.inp -19.99243424 OK ( 1.88 sec) simple_non-ortho_grid_cpu.inp -19.99243424 OK ( 1.30 sec) simple_non-ortho_grid_dgemm.inp -19.94532114 OK ( 1.73 sec) simple_ortho_grid_auto.inp -21.04944231 OK ( 3.51 sec) simple_ortho_grid_validate.inp -21.04944231 OK ( 1.99 sec) simple_ortho_grid_ref.inp -21.04944231 OK ( 1.54 sec) simple_ortho_grid_cpu.inp -21.04944231 OK ( 1.66 sec) simple_ortho_grid_dgemm.inp -21.04944232 OK ( 1.45 sec) H2O-1_non-ortho_grid_auto.inp -17.17857472 OK ( 14.62 sec) H2O-1_non-ortho_grid_cpu.inp -17.17857472 OK ( 6.59 sec) H2O-1_non-ortho_grid_dgemm.inp -17.17857473 OK ( 6.26 sec) H2O-1_ortho_grid_auto.inp -17.17857476 OK ( 10.53 sec) H2O-1_ortho_grid_cpu.inp -17.17857476 OK ( 6.52 sec) H2O-1_ortho_grid_dgemm.inp -17.17857476 OK ( 6.36 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-grid (186 of 406) done in 72.36 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QMMM/QS/regtest-3 C4H10-qmmm-gauss-0.inp -27.99541166 OK ( 3.15 sec) C4H10-qmmm-gauss-1.inp -27.99615936 OK ( 1.33 sec) C4H10-qmmm-gauss-2.inp -14.56442038 OK ( 3.62 sec) C4H10-qmmm-gauss-3.inp -16.28646466 OK ( 6.38 sec) C4H10-qmmm-gauss-4.inp -14.206401 OK ( 5.83 sec) C4H10-qmmm-gauss-5.inp -14.28544754 OK ( 4.96 sec) C4H10-qmmm-gauss-6.inp -14.31222248 OK ( 7.29 sec) C4H10-qmmm-gauss-7.inp -14.81644226 OK ( 6.67 sec) C4H10-qmmm-gauss-9.inp -14.55938091 OK ( 2.16 sec) C4H10-qmmm-gauss-10.inp -58.78194355 OK ( 2.92 sec) C4H10-qmmm-gauss-11.inp -69.41864519 OK ( 6.14 sec) C11H24-qmmm-gauss-0.inp -27.43055948 OK ( 4.57 sec) sio2-qmmm-gauss-1.inp -487.2560265 OK ( 4.48 sec) sio2-qmmm-gauss-2.inp -487.3189845 OK ( 2.38 sec) sio2-qmmm-gauss-3.inp -488.027141 OK ( 1.72 sec) constr.inp -28.23141514 OK ( 9.37 sec) C4H10-qmmm-gauss-12.inp -14.31222248 OK ( 5.54 sec) constr_hb_mm.inp -30.72831524 OK ( 4.67 sec) constr_hb_qm.inp -30.55019252 OK ( 4.50 sec) water_3_dist.inp -17.13144098 OK ( 4.27 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QMMM/QS/regtest-3 (187 of 406) done in 91.94 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-hfx-block H2-block-01.inp -5.925851044 OK ( 11.97 sec) H2-block-02.inp -5.925851044 OK ( 9.82 sec) H2-block-03.inp -5.925851044 OK ( 8.28 sec) H2-block-04.inp -5.925851044 OK ( 8.46 sec) H2-block-05.inp -6.057724554 OK ( 2.66 sec) H2-block-06.inp -5.799431944 OK ( 13.13 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-hfx-block (188 of 406) done in 54.32 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-mp2-stress H2O_stress_an.inp -5255.528129 OK ( 23.11 sec) H2O_stress_numdiag_mme.inp 771.5862544 OK ( 25.90 sec) H2_stress_num.inp -31570.87759 OK ( 34.65 sec) H2_stress_num_mme.inp -11000.39785 OK ( 18.41 sec) CH3_stress_an.inp 166390.2155 OK ( 46.58 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-mp2-stress (189 of 406) done in 148.65 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-ecp-2 ICl_lanl2dz_gpw.inp - OK ( 16.91 sec) Rn_stuttgart_gapw.inp 3584.128217 OK ( 22.42 sec) SbH3_def2_gapw.inp -241.6014363 OK ( 23.85 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-ecp-2 (190 of 406) done in 63.18 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-tddfpt-2 ch2o_pbe_rks_s_tddfpt.inp:TDDFPT_Check_Energy 0.27670937 OK ( 26.65 sec) ch2o_pbe_rks_s_tddfpt.inp:TDDFPT_Check_Osc_Strength 0.010069846 OK ( 26.65 sec) ch2o_pbe_rks_t_tddfpt.inp:TDDFPT_Check_Energy 0.26275058 OK ( 9.01 sec) ch2o_pbe_rks_t_tddfpt.inp:TDDFPT_Check_Osc_Strength - OK ( 9.01 sec) ch2o_pbe0_rks_s_tddfpt.inp:TDDFPT_Check_Energy 0.53798789 OK ( 16.55 sec) ch2o_pbe0_rks_s_tddfpt.inp:TDDFPT_Check_Osc_Strength 0.0038608628 OK ( 16.55 sec) ch2o_pbe0_rks_t_tddfpt.inp:TDDFPT_Check_Energy 0.38399714 OK ( 9.16 sec) ch2o_pbe0_rks_t_tddfpt.inp:TDDFPT_Check_Osc_Strength - OK ( 9.16 sec) ch2o_pbe0_rks_s_tddfpt_admm.inp:TDDFPT_Check_Energy 0.25518424 OK ( 21.61 sec) ch2o_pbe0_rks_s_tddfpt_admm.inp:TDDFPT_Check_Osc_Strength 0.009806659 OK ( 21.61 sec) ch2o_pbe0_rks_s_tddfpt_admm2.inp:TDDFPT_Check_Energy 0.25525564 OK ( 17.62 sec) ch2o_pbe0_rks_s_tddfpt_admm2.inp:TDDFPT_Check_Osc_Strength 0.0096157197 OK ( 17.62 sec) no_pbe_uks_d_tddfpt.inp:TDDFPT_Check_Energy 0.21062029 OK ( 24.77 sec) no_pbe_uks_d_tddfpt.inp:TDDFPT_Check_Osc_Strength 0.017924205 OK ( 24.77 sec) o2_pbe_uks_t_tddfpt.inp:TDDFPT_Check_Energy 0.811288 OK ( 40.28 sec) o2_pbe_uks_t_tddfpt.inp:TDDFPT_Check_Osc_Strength 0.040124936 OK ( 40.28 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-tddfpt-2 (191 of 406) done in 331.30 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-tddfpt-3 ch2o_t1.inp:TDDFPT_Check_Energy 0.18198539 OK ( 31.78 sec) ch2o_t1.inp:TDDFPT_Check_Osc_Strength 1.4704668e-06 OK ( 31.78 sec) ch2o_t2.inp:TDDFPT_Check_Energy 0.24172905 OK ( 41.40 sec) ch2o_t2.inp:TDDFPT_Check_Osc_Strength - OK ( 41.40 sec) ch2o_t3.inp:TDDFPT_Check_Energy 0.18293179 OK ( 20.12 sec) ch2o_t3.inp:TDDFPT_Check_Osc_Strength 4.7664526e-07 OK ( 20.12 sec) ch2o_t4.inp:TDDFPT_Check_Energy 0.24150172 OK ( 12.26 sec) ch2o_t4.inp:TDDFPT_Check_Osc_Strength - OK ( 12.26 sec) h2o_fxc_lda.inp:TDDFPT_Check_Energy 0.59983614 OK ( 8.41 sec) h2o_fxc_lda.inp:TDDFPT_Check_Osc_Strength 0.30002042 OK ( 8.41 sec) h2o_fxc_pade.inp:TDDFPT_Check_Energy 0.59982563 OK ( 3.15 sec) h2o_fxc_pade.inp:TDDFPT_Check_Osc_Strength 0.29994491 OK ( 3.15 sec) h2o_fxc_gga.inp:TDDFPT_Check_Energy 0.78955214 OK ( 6.96 sec) h2o_fxc_gga.inp:TDDFPT_Check_Osc_Strength 0.23556003 OK ( 6.96 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-tddfpt-3 (192 of 406) done in 248.17 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-ps-implicit-1-1 Ar_periodic.inp -21.07466725 OK ( 14.54 sec) Ar_mixed_periodic_aa_planar.inp -21.07466726 OK ( 11.03 sec) Ar_mixed_cuboidal.inp -21.07447023 OK ( 12.53 sec) Ar_mixed_cylindrical.inp -21.0744717 OK ( 10.31 sec) Ar_neumann_x_periodic_yz.inp -21.07468629 OK ( 3.71 sec) Ar_neumann_z_periodic_xy.inp -21.07468629 OK ( 2.99 sec) Ar_neumann_yz_periodic_x_dirichlet_xaacyl.inp -21.0743883 OK ( 4.29 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-ps-implicit-1-1 (193 of 406) done in 59.41 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-dm-ls-scf-1 H2-big-1.inp -27.80842206 OK ( 5.50 sec) H2-big-2.inp -27.80842206 OK ( 3.63 sec) H2-big-3.inp -27.8085864 OK ( 4.36 sec) H2-big-4.inp -27.80850517 OK ( 3.88 sec) H2-big-5.inp -18.23364515 OK ( 1.17 sec) H2-big-6.inp -18.23364515 OK ( 0.76 sec) H2-big-7.inp -27.80842206 OK ( 7.44 sec) H2-big-8.inp -27.80842206 OK ( 8.89 sec) H2-big-9.inp -27.80839564 OK ( 3.05 sec) H2-big-10.inp -27.86156861 OK ( 11.39 sec) H2-big-11.inp -27.86159099 OK ( 18.99 sec) H2-big-12.inp -27.80842206 OK ( 2.29 sec) H2O-32-se-ls-2.inp -91.84480992 OK ( 10.38 sec) H2-big-nimages.inp -27.80842206 OK ( 2.68 sec) H2O-32-dftb-ls-2.inp -32.57418745 OK ( 5.89 sec) H2O-32-dftb-ls-2-2.inp -32.56646782 OK ( 10.10 sec) H2O-32-dftb-ls-3.inp -65.15650857 OK ( 2.69 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-dm-ls-scf-1 (194 of 406) done in 103.09 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/SE/regtest-3-4 SiO2_lr_quad.inp -80.52738667 OK ( 47.98 sec) Al2O3.inp -202.4557038 OK ( 23.78 sec) gly_noangvel.inp -49.65419017 OK ( 35.39 sec) Co_complex.inp -142.3067892 OK ( 52.98 sec) N3_rp_md.inp -270.16556 OK ( 118.44 sec) N3_dp_md.inp -270.1656937 OK ( 83.04 sec) N3_rp_dp_md.inp -270.165613 OK ( 125.74 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/SE/regtest-3-4 (195 of 406) done in 487.34 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-lsroks O2.inp -31.53474099 OK ( 18.33 sec) O2_pbe0.inp -31.94953055 OK ( 47.75 sec) ch2o_rs.inp -22.58437139 OK ( 104.26 sec) ch2o_hf.inp -22.08546386 OK ( 92.70 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-lsroks (196 of 406) done in 263.04 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/DFTB/regtest-nonscc ch2o-1.inp -5.820727315 OK ( 1.29 sec) ch2o-2.inp -5.821590614 OK ( 1.63 sec) ch2o-3.inp -5.813734134 OK ( 0.54 sec) ch2o-r.inp -5.813734134 OK ( 0.48 sec) ch2o_force.inp 1e-08 OK ( 2.73 sec) ch2o_uks_force.inp 1e-08 OK ( 7.82 sec) dftb_nonscc_ch2o_mol_debug.inp:DEBUG_stress_sum 1.503e-09 OK ( 4.35 sec) dftb_nonscc_ch2o_mol_debug.inp:DEBUG_force_sum 1e-08 OK ( 4.35 sec) dftb_nonscc_ch2o_x_kp_debug.inp:DEBUG_stress_sum 1.257e-09 OK ( 0.99 sec) dftb_nonscc_ch2o_x_kp_debug.inp:DEBUG_periodic_stress_sum 6.08e-10 OK ( 0.99 sec) dftb_nonscc_ch2o_x_kp_debug.inp:DEBUG_force_sum 1e-08 OK ( 0.99 sec) dftb_nonscc_ch2o_x_kp_debug.inp:N_special_kpoints 1 OK ( 0.99 sec) h2-1.inp -0.7087556536 OK ( 0.38 sec) h2-2.inp -0.7087556536 OK ( 0.13 sec) h2-3.inp -0.7087556536 OK ( 0.16 sec) h2-4.inp -0.710429534 OK ( 0.54 sec) h2o-32_1.inp -131.0863694 OK ( 3.33 sec) h2o-32_2.inp -131.0799969 OK ( 0.93 sec) h2o-32_3.inp -131.0752091 OK ( 0.69 sec) h2o-32_4.inp -131.0752091 OK ( 4.93 sec) MoS.inp -2.996161829 OK ( 0.75 sec) n2.inp -4.865607296 OK ( 0.25 sec) s2.inp -4.837318101 OK ( 0.66 sec) ch2o_atprop.inp -5.812814203 OK ( 0.11 sec) MoS_atprop.inp -2.996161829 OK ( 0.27 sec) h2o-32_atprop.inp -131.0863694 OK ( 1.04 sec) co2_1.inp -8.555862466 OK ( 0.68 sec) co2_2.inp -8.555862466 OK ( 0.19 sec) co2_3.inp -8.555862466 OK ( 0.19 sec) si_kp1.inp -10.06358203 OK ( 1.12 sec) si_kp_stress.inp:E_total -10.05636444 OK ( 1.83 sec) si_kp_stress.inp:N_special_kpoints 4 OK ( 1.83 sec) si_kp_stress.inp:M042 4.17e-09 OK ( 1.83 sec) si_kp2.inp - OK ( 4.09 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/DFTB/regtest-nonscc (197 of 406) done in 53.06 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QMMM/QS/regtest-cdft HeH-water-noconstraint.inp -2.953328489 OK ( 9.95 sec) HeH-water-cdft-state-1.inp - OK ( 14.78 sec) HeH-water-cdft-state-2.inp - OK ( 10.82 sec) HeH-water-mixed-cdft-1.inp 0.3189407584 OK ( 3.37 sec) HeH-water-mixed-cdft-2.inp 0.3189407584 OK ( 5.06 sec) HeH-water-mixed-cdft-3.inp -2.564762048 OK ( 6.52 sec) HeH-water-mixed-cdft-4.inp -2.564762048 OK ( 17.62 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QMMM/QS/regtest-cdft (198 of 406) done in 68.12 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/Fist/regtest-5-vib wat_freq.inp:Vib_freq 1736.710173 OK ( 0.43 sec) wat_freq.inp:Vib_frc_const 0.1224432947 OK ( 0.43 sec) wat_freq_norot.inp 1736.710173 OK ( 0.24 sec) wat_freq_freeze.inp -37.5932835 OK ( 0.21 sec) wat_mode_sel.inp - OK ( 0.24 sec) wat_mode_sel_range.inp - OK ( 0.30 sec) wat_md_vib_init.inp 167.182351 OK ( 0.39 sec) ethene-vib-mode-sel-int.inp 57.938395 OK ( 0.46 sec) N3dye_geoopt.inp 0.5616272352 OK ( 32.52 sec) N3dye_vib_bfgs.inp 1505.258412 OK ( 3.39 sec) N3dye_vib_bfgs2.inp 1721.151821 OK ( 1.49 sec) N3dye_vib_inv_atoms.inp 1434.154489 OK ( 1.60 sec) N3dye_vib_restart_vec3.inp 1720.504985 OK ( 1.43 sec) N3dye_vib_restart_vec2.inp 1434.156631 OK ( 0.39 sec) N3dye_vib_restart_vec.inp 1720.504999 OK ( 1.38 sec) N3dye_vib_restart_vec4.inp 1720.506967 OK ( 0.41 sec) argon_vib_molden_write.inp 33.24541708 OK ( 0.09 sec) argon_dimer_molden_read.inp 3.3386e-06 OK ( 0.07 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/Fist/regtest-5-vib (199 of 406) done in 45.46 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-stda-force-2 h2o_f09.inp -17.04837819 OK ( 64.88 sec) h2o_f10.inp -16.66860074 OK ( 69.16 sec) h2o_f10b.inp -17.00363265 OK ( 70.33 sec) h2o_f10c.inp -17.1129058 OK ( 29.91 sec) h2o_f11.inp -17.23630807 OK ( 45.09 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-stda-force-2 (200 of 406) done in 279.36 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-tddfpt-lri h2o_lri01_only_es.inp:TDDFPT_Check_Energy 0.94124654 OK ( 20.63 sec) h2o_lri01_only_es.inp:TDDFPT_Check_Osc_Strength 0.54212426 OK ( 20.63 sec) h2o_lri02_es_and_gs.inp:TDDFPT_Check_Energy 0.9421559 OK ( 27.23 sec) h2o_lri02_es_and_gs.inp:TDDFPT_Check_Osc_Strength 0.54162487 OK ( 27.23 sec) h2o_hfxlr.inp:TDDFPT_Check_Energy 0.2167534 OK ( 12.82 sec) h2o_hfxlr.inp:TDDFPT_Check_Osc_Strength 0.72818038 OK ( 12.82 sec) h2o_t01.inp:TDDFPT_Check_Energy 0.24796381 OK ( 9.04 sec) h2o_t01.inp:TDDFPT_Check_Osc_Strength 0.37524411 OK ( 9.04 sec) h2o_t02.inp:TDDFPT_Check_Energy 0.23697216 OK ( 10.01 sec) h2o_t02.inp:TDDFPT_Check_Osc_Strength 0.42331496 OK ( 10.01 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-tddfpt-lri (201 of 406) done in 159.47 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-tddfpt H2O_tddfpt-s-1.inp:TDDFPT_Check_Energy 0.60023224 OK ( 6.29 sec) H2O_tddfpt-s-1.inp:TDDFPT_Check_Osc_Strength 0.29582687 OK ( 6.29 sec) H2O_tddfpt-t-1.inp:TDDFPT_Check_Energy 0.28905515 OK ( 2.65 sec) H2O_tddfpt-t-1.inp:TDDFPT_Check_Osc_Strength - OK ( 2.65 sec) H2Oplus_tddfpt.inp:TDDFPT_Check_Energy 0.50554297 OK ( 14.21 sec) H2Oplus_tddfpt.inp:TDDFPT_Check_Osc_Strength 0.066365983 OK ( 14.21 sec) NO_tddfpt-s-1.inp:TDDFPT_Check_Energy 0.31983661 OK ( 13.37 sec) NO_tddfpt-s-1.inp:TDDFPT_Check_Osc_Strength 0.00056540661 OK ( 13.37 sec) NO_tddfpt-t-1.inp:TDDFPT_Check_Energy 0.32431949 OK ( 12.58 sec) NO_tddfpt-t-1.inp:TDDFPT_Check_Osc_Strength 0.00061671143 OK ( 12.58 sec) H2O_tddfpt-s-2.inp:TDDFPT_Check_Energy 0.54339004 OK ( 1.83 sec) H2O_tddfpt-s-2.inp:TDDFPT_Check_Osc_Strength 0.80526481 OK ( 1.83 sec) H2O_tddfpt-t-2.inp:TDDFPT_Check_Energy 0.54860456 OK ( 2.58 sec) H2O_tddfpt-t-2.inp:TDDFPT_Check_Osc_Strength - OK ( 2.58 sec) NO_tddfpt-t-2.inp:TDDFPT_Check_Energy 0.34034232 OK ( 12.51 sec) NO_tddfpt-t-2.inp:TDDFPT_Check_Osc_Strength 0.00082370684 OK ( 12.51 sec) H2O_tddfpt-s-3.inp:TDDFPT_Check_Energy 0.54339004 OK ( 2.64 sec) H2O_tddfpt-s-3.inp:TDDFPT_Check_Osc_Strength 0.80526481 OK ( 2.64 sec) H2O_tddfpt-t-3.inp:TDDFPT_Check_Energy 0.57903031 OK ( 2.72 sec) H2O_tddfpt-t-3.inp:TDDFPT_Check_Osc_Strength - OK ( 2.72 sec) NO_tddfpt-s-3.inp:TDDFPT_Check_Energy 0.32633116 OK ( 7.99 sec) NO_tddfpt-s-3.inp:TDDFPT_Check_Osc_Strength 0.0010064162 OK ( 7.99 sec) NO_tddfpt-t-3.inp:TDDFPT_Check_Energy 0.34034232 OK ( 12.84 sec) NO_tddfpt-t-3.inp:TDDFPT_Check_Osc_Strength 0.00082370684 OK ( 12.84 sec) H2O_tddfpt_NTO.inp:TDDFPT_Check_Energy 0.54243167 OK ( 4.24 sec) H2O_tddfpt_NTO.inp:TDDFPT_Check_Osc_Strength 0.01674626 OK ( 4.24 sec) H2O_tddfpt_NTO_slist.inp:TDDFPT_Check_Energy 0.54243167 OK ( 3.66 sec) H2O_tddfpt_NTO_slist.inp:TDDFPT_Check_Osc_Strength 0.01674626 OK ( 3.66 sec) H2O_tddfpt_NTO_restart.inp:TDDFPT_Check_Energy 0.54243167 OK ( 2.50 sec) H2O_tddfpt_NTO_restart.inp:TDDFPT_Check_Osc_Strength 0.01674626 OK ( 2.50 sec) H2_kp_tddfpt_none_mp.inp:TDDFPT_Check_Energy 0.65826768 OK ( 2.23 sec) H2_kp_tddfpt_none_mp.inp:TDDFPT_Check_Osc_Strength 0.36697616 OK ( 2.23 sec) H2_kp_tddfpt_none_general.inp:TDDFPT_Check_Energy 0.65826768 OK ( 1.82 sec) H2_kp_tddfpt_none_general.inp:TDDFPT_Check_Osc_Strength 0.36697616 OK ( 1.82 sec) H2_kp_tddfpt_none_sym.inp:TDDFPT_Check_Energy 0.46546554 OK ( 1.86 sec) H2_kp_tddfpt_none_sym.inp:TDDFPT_Check_Osc_Strength 0.51898266 OK ( 1.86 sec) H2_kp_tddfpt_none_scf_moment.inp:TDDFPT_Check_Energy 0.65826768 OK ( 2.02 sec) H2_kp_tddfpt_none_scf_moment.inp:TDDFPT_Check_Osc_Strength 0.42166952 OK ( 2.02 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-tddfpt (202 of 406) done in 221.10 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-lrigpw H2He_tz2p_lri.inp -3.855057313 OK ( 6.43 sec) H2_tz2p_lri_diag.inp -1.057769084 OK ( 2.21 sec) H2_tz2p_lri_ot.inp -1.108946588 OK ( 3.28 sec) O2_opt_lribas.inp 0.0001055025 OK ( 3.82 sec) O2_opt_lribas_contract.inp 0.010713267 OK ( 3.08 sec) O2_debug_ints.inp - OK ( 2.13 sec) H2O_lri_stress.inp -17.14960221 OK ( 3.45 sec) H2O_lri_inv_autoselect.inp -17.14529622 OK ( 1.32 sec) H2O_lri_shg.inp -10.25090614 OK ( 3.06 sec) H2O_lri_molopt.inp -17.16068986 OK ( 8.33 sec) H2O_lri_ppl.inp 0.00096168875 OK ( 5.01 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-lrigpw (203 of 406) done in 42.12 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-almo-trustr BN-cg.inp -101.7013857 OK ( 12.33 sec) FHchain-dogleg.inp -99.28298486 OK ( 48.03 sec) water-ionic-md-cauchy.inp -33.94233707 OK ( 15.42 sec) ice-block-diag-trustr.inp -137.5573045 OK ( 22.13 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-almo-trustr (204 of 406) done in 97.91 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-tddfpt-admm h2o_a01.inp -17.2400577 OK ( 29.18 sec) h2o_a02.inp -17.13768749 OK ( 25.21 sec) h2o_a03.inp -17.20803957 OK ( 26.21 sec) h2o_a04.inp -17.08536849 OK ( 20.51 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-tddfpt-admm (205 of 406) done in 101.12 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QMMM/DFTB/regtest wdim_scc.inp -4.071762227 OK ( 1.20 sec) wdim_nonscc.inp -4.103196492 OK ( 0.16 sec) wdimmc_scc.inp -4.073207387 OK ( 0.21 sec) wdimmc_nonscc.inp -4.104297786 OK ( 0.15 sec) epc_1.inp -4.071784049 OK ( 0.32 sec) epc_2.inp -4.071742011 OK ( 0.27 sec) epc_3.inp -4.103221098 OK ( 0.22 sec) epc_4.inp -4.071792194 OK ( 0.42 sec) fdeb_1.inp - OK ( 5.25 sec) fdeb_2.inp - OK ( 10.01 sec) fdeb_3.inp - OK ( 3.66 sec) fdeb_4.inp - OK ( 5.90 sec) fdeb_5.inp - OK ( 10.09 sec) fdeb_6.inp - OK ( 14.23 sec) fdeb_7.inp - OK ( 25.97 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QMMM/DFTB/regtest (206 of 406) done in 78.05 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-kind ch2o_1.inp -22.56644339 OK ( 4.01 sec) ch2o_2.inp -22.56644339 OK ( 0.72 sec) ch2o_3.inp -59.93603129 OK ( 2.70 sec) ch2o_4.inp -59.93603129 OK ( 0.83 sec) ch2o_5.inp -22.56644339 OK ( 0.81 sec) ch2o_6.inp -59.93603129 OK ( 0.87 sec) ch2o_7.inp -22.56644339 OK ( 0.85 sec) ch2o_8.inp -22.56644339 OK ( 0.76 sec) ch2o_9.inp -22.56644339 OK ( 0.63 sec) H2_upf.inp -1.135018844 OK ( 6.81 sec) H2O_upf.inp -17.11482137 OK ( 9.73 sec) CH2O_upf.inp -22.74203613 OK ( 12.77 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-kind (207 of 406) done in 41.51 sec >>> /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-admm-3 CH4-BP-NONE_OT_OFF.inp -8.077121362 OK ( 10.77 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.079211085 OK ( 9.51 sec) CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp -8.079211851 OK ( 5.47 sec) CH4-BP-CAUCHY.inp -8.079211085 OK ( 11.06 sec) CH4-BP-CAUCHY_OT_OFF.inp -8.079211851 OK ( 7.48 sec) H2+-BLOCKED-PURIFY-OFF.inp -0.4579564755 OK ( 7.02 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.5454085024 OK ( 10.04 sec) admm_dbcsr_thread_dist.inp -217.9258524 OK ( 25.89 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-08_11-08-13/QS/regtest-admm-3 (208 of 406) done in 87.24 sec