StartDate: 2026-07-14 14:40:50+00:00 CpuId: 22x Intel Xeon Scalable (4th Gen) Bronze/Silver/Gold/Platinum (Sapphire Rapids E5/B3/S3) {Golden Cove}, Intel 7 CommitSHA: c92cc08b45378b85150447011b5a4bb552f5b797 CommitTime: 2026-07-14 13:37:50 +0200 CommitAuthor: Dynamics of Condensed Matter CommitSubject: Fix TBLITE forces and stress for periodic k-point calculations (#5582) #################### Building Image cp2k-intel-ifort-ssmp #################### Dockerfile: /tools/docker/Dockerfile.test_intel-ifort-ssmp Build-Path: / Build-Args: GIT_COMMIT_SHA=c92cc08b45378b85150447011b5a4bb552f5b797 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 1/42 : FROM intel/hpckit:2024.2.1-0-devel-ubuntu22.04 2024.2.1-0-devel-ubuntu22.04: Pulling from intel/hpckit 9b857f539cb1: Already exists 339e75f6e7c9: Already exists d6dac3c4e114: Already exists d748b4e11265: Already exists dd608e284c1a: Already exists 963422b48254: Already exists 558ab9543bb6: Already exists 1b6e5e0744be: Already exists 272a1dd921df: Already exists Digest: sha256:78f286cdd1327d431bad0284475dde3c89cf7e882fe8b659cd5a590e87cc9cf6 Status: Downloaded newer image for intel/hpckit:2024.2.1-0-devel-ubuntu22.04 ---> 30418ebd0ce6 Step 2/42 : WORKDIR /opt/cp2k-toolchain ---> Using cache ---> acc693a935ac Step 3/42 : COPY ./tools/toolchain/install_requirements*.sh ./ ---> Using cache ---> 9fc426599301 Step 4/42 : RUN ./install_requirements.sh ubuntu ---> Using cache ---> 71caac16cc6d Step 5/42 : RUN mkdir scripts ---> Using cache ---> 5c2f245531d3 Step 6/42 : 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/ ---> Using cache ---> 5225607e2005 Step 7/42 : COPY ./tools/toolchain/install_cp2k_toolchain.sh . ---> 4a39d175f543 Step 8/42 : RUN ./install_cp2k_toolchain.sh --install-all --mpi-mode=no --with-ifx=no --with-mkl --with-libsmeagol --with-libtorch=no --with-deepmd=no --with-gauxc=no --dry-run ---> Running in a4500ee17c12 MPI is detected and it appears to be Intel MPI Toolchain script received the following options: --install-all --mpi-mode=no --with-ifx=no --with-mkl --with-libsmeagol --with-libtorch=no --with-deepmd=no --with-gauxc=no --dry-run Parsing options and resolving conflicts... WARNING: (./install_cp2k_toolchain.sh, line 994) With Intel compiler, do not install GNU compiler. WARNING: (./install_cp2k_toolchain.sh, line 1009) Not using MPI, so ScaLAPACK is disabled. WARNING: (./install_cp2k_toolchain.sh, line 1013) Not using MPI, so ELPA is disabled. WARNING: (./install_cp2k_toolchain.sh, line 1017) Not using MPI, so PLUMED is disabled. WARNING: (./install_cp2k_toolchain.sh, line 1021) Not using MPI, so libsmeagol is disabled. WARNING: (./install_cp2k_toolchain.sh, line 1025) Not using MPI, so SIRIUS is disabled. WARNING: (./install_cp2k_toolchain.sh, line 1029) Not using MPI, so SpFFT is disabled. WARNING: (./install_cp2k_toolchain.sh, line 1033) Not using MPI, so SpLA is disabled. WARNING: (./install_cp2k_toolchain.sh, line 1037) Not using MPI, so COSMA is disabled. WARNING: (./install_cp2k_toolchain.sh, line 1041) Not using MPI, so MCL is disabled. WARNING: (./install_cp2k_toolchain.sh, line 1132) LIBXSTREAM is only used by the OpenCL backend; disabling it because OpenCL is not enabled. WARNING: (./install_cp2k_toolchain.sh, line 1160) Since tblite includes dft-d4, a standalone dft-d4 package will not be used separately. WARNING: (./install_cp2k_toolchain.sh, line 1175) libGint requires the use of cuda. Disabling libGint Using MKL-vendored FFTW Toolchain configuration summary ------------------------------- System specifications: -j = 22 --target-cpu = native --gpu-ver = no --mpi-mode = no --math-mode = mkl Enabled features: --enable-tsan = no --enable-cuda = no --enable-gauxc-cutlass = no --enable-hip = no --enable-opencl = no --enable-cray = no Packages to be installed: - cmake - ninja - eigen - libint - libxc - libxsmm - libxs - dbcsr - gsl - spglib - hdf5 - libvori - ace - tblite - trexio - libfci - greenx - gmp Packages to be detected from system: - gcc - intel - mkl Packages not used: - amd - mpich - openmpi - intelmpi - acml - openblas - fftw - gauxc - libxstream - cosma - scalapack - elpa - cusolvermp - plumed - spfft - spla - libvdwxc - sirius - libtorch - deepmd - dftd4 - pugixml - libsmeagol - fmt - mcl - libgint 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 a4500ee17c12 ---> b7d430773c60 Step 9/42 : COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/ ---> d752cf78f6d9 Step 10/42 : RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build ---> Running in 3243bbda3333 ==================== 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 11.4.0 found Step gcc took 0.00 seconds. ==================== Finding Intel compiler from system paths ==================== path to icx is /opt/intel/oneapi/compiler/2024.2/bin/icx path to icpx is /opt/intel/oneapi/compiler/2024.2/bin/icpx path to ifort is /opt/intel/oneapi/compiler/2024.2/bin/ifort CC is /opt/intel/oneapi/compiler/2024.2/bin/icx CXX is /opt/intel/oneapi/compiler/2024.2/bin/icpx FC is /opt/intel/oneapi/compiler/2024.2/bin/ifort 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 = sapphirerapids OpenBLAS detected ARCH = x86_64 ==================== Installing CMake ==================== wget --quiet https://www.cp2k.org/static/downloads/cmake-4.3.0-linux-x86_64.tar.gz -O cmake-4.3.0-linux-x86_64.tar.gz cmake-4.3.0-linux-x86_64.tar.gz: OK Checksum of cmake-4.3.0-linux-x86_64.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/cmake-4.3.0 Step cmake took 6.00 seconds. ==================== Installing Ninja ==================== wget --quiet https://www.cp2k.org/static/downloads/ninja-v1.13.1.tar.gz -O ninja-v1.13.1.tar.gz ninja-v1.13.1.tar.gz: OK Checksum of ninja-v1.13.1.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/ninja-v1.13.1 Step ninja took 6.00 seconds. ---> Removed intermediate container 3243bbda3333 ---> 5ab970881699 Step 11/42 : COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/ ---> dc0b2b30fcf2 Step 12/42 : RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build ---> Running in 67d87634d735 ---> Removed intermediate container 67d87634d735 ---> 1e3aa3383e4c Step 13/42 : COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/ ---> 5d6918509507 Step 14/42 : RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build ---> Running in d9f76e7e51fa ==================== Finding MKL from system paths ==================== MKLROOT is found to be /opt/intel/oneapi/mkl/2024.2 libm is found in ld search path libdl is found in ld search path Not using MKL provided ScaLAPACK and BLACS Step mkl took 0.00 seconds. ==================== Installing GMP ==================== wget --quiet https://www.cp2k.org/static/downloads/gmp-6.3.0.tar.gz -O gmp-6.3.0.tar.gz gmp-6.3.0.tar.gz: OK Checksum of gmp-6.3.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/gmp-6.3.0 Step gmp took 31.00 seconds. ---> Removed intermediate container d9f76e7e51fa ---> 2084b92ce487 Step 15/42 : COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/ ---> 45f62a216ca4 Step 16/42 : RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build ---> Running in 8e3b78599766 Step fftw took 0.00 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 194.00 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 63.00 seconds. ==================== Installing GreenX ==================== wget --quiet https://www.cp2k.org/static/downloads/greenX-2.2.tar.gz -O greenX-2.2.tar.gz greenX-2.2.tar.gz: OK Checksum of greenX-2.2.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/greenX-2.2 Step greenx took 11.00 seconds. ---> Removed intermediate container 8e3b78599766 ---> cd98d08ffff0 Step 17/42 : COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/ ---> 4cd89cc3ae50 Step 18/42 : RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build ---> Running in dd2f7ac386e6 ==================== 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 10.00 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 6.00 seconds. Step libxstream took 0.00 seconds. Step libGint took 0.00 seconds. Step scalapack took 0.00 seconds. Step cusolvermp took 0.00 seconds. Step cosma took 0.00 seconds. ---> Removed intermediate container dd2f7ac386e6 ---> 72c4ca649aec Step 19/42 : COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/ ---> db302eb8b4e0 Step 20/42 : RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build ---> Running in 98cfba07852b Step elpa took 0.00 seconds. ---> Removed intermediate container 98cfba07852b ---> b0d09bc9580b Step 21/42 : COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/ ---> e9e72a77712e Step 22/42 : RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build ---> Running in 8f9149c6395c ==================== 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 52.00 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. ==================== Installing Ace ======================= wget --quiet https://www.cp2k.org/static/downloads/ace-2025.12.4.p1.tar.gz -O ace-2025.12.4.p1.tar.gz ace-2025.12.4.p1.tar.gz: OK Checksum of ace-2025.12.4.p1.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/lammps-user-pace-v.2025.12.4.p1 Step ace took 17.00 seconds. ---> Removed intermediate container 8f9149c6395c ---> 37de2924e0bf Step 23/42 : COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ ---> 01462002f138 Step 24/42 : RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build ---> Running in ac32ce428722 ==================== 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 66.00 seconds. Step libvdwxc took 0.00 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 3.00 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 7.00 seconds. Step libsmeagol took 0.00 seconds. ==================== Installing libfci ==================== wget --quiet https://www.cp2k.org/static/downloads/libfci-0.1.0.tar.gz -O libfci-0.1.0.tar.gz libfci-0.1.0.tar.gz: OK Checksum of libfci-0.1.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libfci-0.1.0 Step libfci took 4.00 seconds. Step fmt took 0.00 seconds. ---> Removed intermediate container ac32ce428722 ---> 805746865eab Step 25/42 : COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ ---> 930a2cb69dfd Step 26/42 : RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build ---> Running in a6cfcb7c21ae Step dftd4 took 0.00 seconds. ==================== Installing tblite ==================== wget --quiet https://www.cp2k.org/static/downloads/tblite-0.6.0.tar.xz -O tblite-0.6.0.tar.xz tblite-0.6.0.tar.xz: OK Checksum of tblite-0.6.0.tar.xz Ok Step tblite took 44.00 seconds. Step pugixml took 0.00 seconds. Step spfft took 0.00 seconds. Step spla took 0.00 seconds. Step sirius took 0.00 seconds. ==================== Installing TREXIO ==================== wget --quiet https://www.cp2k.org/static/downloads/trexio-2.6.1.tar.gz -O trexio-2.6.1.tar.gz trexio-2.6.1.tar.gz: OK Checksum of trexio-2.6.1.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/trexio-2.6.1 Step trexio took 17.00 seconds. Step MCL took 0.00 seconds. ---> Removed intermediate container a6cfcb7c21ae ---> 87a902bb6f51 Step 27/42 : COPY ./tools/toolchain/scripts/stage9/ ./scripts/stage9/ ---> 7e7051016d8a Step 28/42 : RUN ./scripts/stage9/install_stage9.sh && rm -rf ./build ---> Running in 830be203fd90 ==================== 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 Step DBCSR took 52.00 seconds. ---> Removed intermediate container 830be203fd90 ---> fe247770a00e Step 29/42 : WORKDIR /opt/cp2k ---> Running in 5a0ab941ec49 ---> Removed intermediate container 5a0ab941ec49 ---> c34ce2361871 Step 30/42 : COPY ./src ./src ---> fdbfdb50180e Step 31/42 : COPY ./data ./data ---> 62ea0149bfef Step 32/42 : COPY ./tools/build_utils ./tools/build_utils ---> 8dbe5570915f Step 33/42 : COPY ./cmake ./cmake ---> 784a983cf77b Step 34/42 : COPY ./CMakeLists.txt . ---> 24e333507034 Step 35/42 : COPY ./tools/docker/scripts/build_cp2k.sh ./tools/docker/scripts/cmake_cp2k.sh ./ ---> 51f9aa5876f6 Step 36/42 : RUN ./build_cp2k.sh toolchain_intel ssmp ---> Running in 420e21cb2555 ==================== Building CP2K ==================== -- The Fortran compiler identification is Intel 2021.1.0.20240703 -- The C compiler identification is IntelLLVM 2024.2.1 -- The CXX compiler identification is IntelLLVM 2024.2.1 -- Detecting Fortran compiler ABI info -- Detecting Fortran compiler ABI info - done -- Check for working Fortran compiler: /opt/intel/oneapi/compiler/2024.2/bin/ifort - skipped -- Detecting C compiler ABI info -- Detecting C compiler ABI info - done -- Check for working C compiler: /opt/intel/oneapi/compiler/2024.2/bin/icx - 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: /opt/intel/oneapi/compiler/2024.2/bin/icpx - skipped -- Detecting CXX compile features -- Detecting CXX compile features - done -- Found PkgConfig: /usr/bin/pkg-config (found version "0.29.2") -- Found Python: /usr/bin/python3.10 (found version "3.10.12") found components: Interpreter System has not been booted with systemd as init system (PID 1). Can't operate. Failed to connect to bus: Host is down -- Performing Test CMAKE_HAVE_LIBC_PTHREAD -- Performing Test CMAKE_HAVE_LIBC_PTHREAD - Success -- Found Threads: TRUE -- Found MPI_C: /opt/intel/oneapi/mpi/2021.13/lib/libmpifort.so (found version "3.1") -- Found MPI_CXX: /opt/intel/oneapi/mpi/2021.13/lib/libmpicxx.so (found version "3.1") -- Found MPI_Fortran: /opt/intel/oneapi/mpi/2021.13/lib/libmpifort.so (found version "3.1") -- Found MPI: TRUE (found version "3.1") found components: CXX C Fortran -- Found OpenMP_CXX: -fiopenmp (found version "5.1") -- Found OpenMP_C: -fiopenmp (found version "5.1") -- Found OpenMP_Fortran: -qopenmp (found version "5.0") -- Found OpenMP: TRUE (found version "5.0") found components: CXX C Fortran -- Found MKL: /opt/intel/oneapi/mkl/2024.2/include -- Found Blas: /opt/intel/oneapi/mkl/2024.2/lib/intel64/libmkl_intel_lp64.so;/opt/intel/oneapi/mkl/2024.2/lib/intel64/libmkl_intel_thread.so;/opt/intel/oneapi/mkl/2024.2/lib/intel64/libmkl_core.so;/opt/intel/oneapi/compiler/2024.2/lib/libiomp5.so;/lib/x86_64-linux-gnu/libpthread.a;Threads::Threads -- Found Lapack: /opt/intel/oneapi/mkl/2024.2/lib/intel64/libmkl_intel_lp64.so;/opt/intel/oneapi/mkl/2024.2/lib/intel64/libmkl_intel_thread.so;/opt/intel/oneapi/mkl/2024.2/lib/intel64/libmkl_core.so;/opt/intel/oneapi/compiler/2024.2/lib/libiomp5.so;/lib/x86_64-linux-gnu/libpthread.a;Threads::Threads -- Using LIBXS + LIBXSMM for Small Matrix Multiplication ------------------------------------------------------------ - DBCSR - ------------------------------------------------------------ -- Found OpenMP_C: -fiopenmp (found version "5.1") -- Found OpenMP_CXX: -fiopenmp (found version "5.1") -- Found OpenMP_Fortran: -qopenmp (found version "5.0") -- Found OpenMP: TRUE (found version "5.0") ------------------------------------------------------------ - OPENMP - ------------------------------------------------------------ -- Found OpenMP_Fortran: -qopenmp (found version "5.0") -- Found OpenMP_C: -fiopenmp (found version "5.1") -- Found OpenMP_CXX: -fiopenmp (found version "5.1") -- Found OpenMP: TRUE (found version "5.0") found components: Fortran C CXX ------------------------------------------------------------ - Other dependencies - ------------------------------------------------------------ -- Found HDF5: hdf5-shared;hdf5_fortran-shared (found version "2.1.1") found components: C Fortran -- Found LibVORI: /opt/cp2k-toolchain/install/libvori-220621/lib/libvori.a -- Using the MKL implementation of FFTW3. -- Boost detected. satisfied by headers bundled with Libint2 distribution -- Found LibFCI: /opt/cp2k-toolchain/install/libfci-0.1.0/lib/libfci.a -- Component omp of Spglib: NOT FOUND -- Component fortran of Spglib: FOUND (LIB_TYPE: static) -- Found package: Spglib -- 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 -- Checking for module 'trexio' -- No package 'trexio' found -- Found TrexIO: /opt/cp2k-toolchain/install/trexio-2.6.1/include -- Looking for Fortran sgemm -- Looking for Fortran sgemm - not found -- Looking for Fortran sgemm -- Looking for Fortran sgemm - found -- Found BLAS: /opt/intel/oneapi/mkl/2024.2/lib/libmkl_intel_lp64.so;/opt/intel/oneapi/mkl/2024.2/lib/libmkl_intel_thread.so;/opt/intel/oneapi/mkl/2024.2/lib/libmkl_core.so;/opt/intel/oneapi/compiler/2024.2/lib/libiomp5.so;-lm;-ldl -- Looking for Fortran cheev -- Looking for Fortran cheev - found -- Found LAPACK: /opt/intel/oneapi/mkl/2024.2/lib/libmkl_intel_lp64.so;/opt/intel/oneapi/mkl/2024.2/lib/libmkl_intel_thread.so;/opt/intel/oneapi/mkl/2024.2/lib/libmkl_core.so;/opt/intel/oneapi/compiler/2024.2/lib/libiomp5.so;-lm;-ldl;-lm;-ldl -- 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: MKL - Include directories: /opt/intel/oneapi/mkl/2024.2/include - Libraries: /opt/intel/oneapi/mkl/2024.2/lib/intel64/libmkl_intel_lp64.so;/opt/intel/oneapi/mkl/2024.2/lib/intel64/libmkl_intel_thread.so;/opt/intel/oneapi/mkl/2024.2/lib/intel64/libmkl_core.so;/opt/intel/oneapi/compiler/2024.2/lib/libiomp5.so;/lib/x86_64-linux-gnu/libpthread.a;Threads::Threads - LAPACK - Include directories: /opt/intel/oneapi/mkl/2024.2/include - Libraries: /opt/intel/oneapi/mkl/2024.2/lib/intel64/libmkl_intel_lp64.so;/opt/intel/oneapi/mkl/2024.2/lib/intel64/libmkl_intel_thread.so;/opt/intel/oneapi/mkl/2024.2/lib/intel64/libmkl_core.so;/opt/intel/oneapi/compiler/2024.2/lib/libiomp5.so;/lib/x86_64-linux-gnu/libpthread.a;Threads::Threads - 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 - Spglib - Include directories: /opt/cp2k-toolchain/install/spglib-2.7.0/include;$ - HDF5 - Include directories: /opt/cp2k-toolchain/install/hdf5-2.1.1/include - Libraries: hdf5-shared;hdf5_fortran-shared - FFTW3 - Include directories: /opt/intel/oneapi/mkl/2024.2/include/fftw - Libraries: - LIBXS - Include directories: - Libraries: - 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/Intel-2021.1.0.20240703 - Libraries: - ACE - Include directories: /opt/cp2k-toolchain/install/lammps-user-pace-v.2025.12.4.p1/include/pace - Libraries: pace::yaml-cpp-pace;pace::cnpy-static;; - TBLITE - Include directories: /opt/cp2k-toolchain/install/tblite-0.6.0/include;/opt/cp2k-toolchain/install/tblite-0.6.0/include/tblite/Intel-2021.1.0.20240703 - Libraries: - Libint2 - Include directories: - Libraries: - LibFCI - Libraries: /opt/cp2k-toolchain/install/libfci-0.1.0/lib/libfci.a - Libvori - Libraries: /opt/cp2k-toolchain/install/libvori-220621/lib/libvori.a - TREXIO - Include directories: /opt/cp2k-toolchain/install/trexio-2.6.1/include - Libraries: /opt/cp2k-toolchain/install/trexio-2.6.1/lib/libtrexio.so - GreenX - Include directories: /opt/cp2k-toolchain/install/greenX-2.2/include/modules - Libraries: /opt/cp2k-toolchain/install/greenX-2.2/lib/libGXCommon.so.0.0.1;/opt/cp2k-toolchain/install/greenX-2.2/lib/libgx_minimax.so.0.0.1;/opt/cp2k-toolchain/install/greenX-2.2/lib/libgx_ac.so.0.0.1 -------------------------------------------------------------------- - - - Dependencies not included in this build - - - -------------------------------------------------------------------- - MPI - DeePMD - PEXSI - SIRIUS - LibSMEAGOL - COSMA - SpLA - MiMiC - Hardware acceleration - ELPA - DLA-Future - PLUMED - LibGint - GauXC - LibTorch - OpenPMD After building and installing CP2K, run the regtests with: /opt/cp2k/tests/do_regtest.py /opt/cp2k/bin ssmp -- Configuring done (6.5s) -- Generating done (0.3s) -- Build files have been written to: /opt/cp2k/build Compiling CP2K ... done ---> Removed intermediate container 420e21cb2555 ---> 6278a46dd615 Step 37/42 : ARG TESTOPTS="" ---> Running in eae9dd85e850 ---> Removed intermediate container eae9dd85e850 ---> e4e506e66f17 Step 38/42 : COPY ./tests ./tests ---> 87f8b6598ad4 Step 39/42 : COPY ./tools/docker/scripts/test_regtest.sh ./ ---> fc10769ea3c1 Step 40/42 : RUN /bin/bash -o pipefail -c " TESTOPTS='${TESTOPTS}' ./test_regtest.sh toolchain_intel ssmp |& tee report.log && rm -rf regtesting" ---> Running in fae4300c6fa1 ========== Running Regtests ========== + ./tests/do_regtest.py ./build/bin/ ssmp *************************** Testing started **************************** ----------------------------- Settings --------------------------------- MPI ranks: 1 OpenMP threads: 2 GPU devices: 0 Workers: 11 Timeout [s]: 400 Work base dir: /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23 MPI exec: mpiexec -n {N} Smoke test: False Valgrind: False Keepalive: False Flag slow: False Debug: False Binary dir: /opt/cp2k/build/bin CP2K data dir: /opt/cp2k/data VERSION: ssmp Flags: omp,libint,fftw3,libxc,ace,libxs,libxsmm,max_contr=4,has_ieee_exceptions,spglib,mkl,libdftd4,dftd4_v4_2,s_dftd3,mctc-lib,tblite,libvori,libbqb,hdf5,trexio,libfci,greenx ------------------------------------------------------------------------ Copying test files ... done Skipping UNIT/nequip_unittest because its requirements are not satisfied. Skipping QS/regtest-libgint because its requirements are not satisfied. Skipping MIMIC/regtest-qmmm 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-scalapack-generalized 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 QS/regtest-openpmd because its requirements are not satisfied. Skipping SIRIUS/regtest-1 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-mp2-block because its requirements are not satisfied. Skipping Fist/regtest-nequip because its requirements are not satisfied. Skipping QMMM/QS/regtest-cdft because its requirements are not satisfied. Skipping QS/regtest-pexsi because its requirements are not satisfied. Skipping QS/regtest-cdft-3 because its requirements are not satisfied. Skipping Fist/regtest-allegro because its requirements are not satisfied. Skipping QS/regtest-as-3 because its requirements are not satisfied. Skipping QS/regtest-smeagol-2 because its requirements are not satisfied. Skipping TMC/regtest because its requirements are not satisfied. Skipping QS/regtest-cdft-hirshfeld-2 because its requirements are not satisfied. Skipping TMC/regtest_ana_post_proc because its requirements are not satisfied. Skipping QS/regtest-elpa-qr because its requirements are not satisfied. Skipping QS/regtest-elpa-2 because its requirements are not satisfied. Skipping Fist/regtest-deepmd because its requirements are not satisfied. Skipping QS/regtest-elpa 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. Launched 423 test directories and 11 worker... >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/UNIT/memory_utilities_unittest memory_utilities_unittest - OK ( 0.05 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/UNIT/memory_utilities_unittest (1 of 423) done in 0.05 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/UNIT/orbital_transformation_matrices_unittest orbital_transformation_matrices_unittest - OK ( 0.05 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/UNIT/orbital_transformation_matrices_unittest (2 of 423) done in 0.05 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/UNIT/realspace_grid_cube_unittest realspace_grid_cube_unittest - OK ( 0.05 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/UNIT/realspace_grid_cube_unittest (3 of 423) done in 0.05 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/UNIT/gx_ac_unittest gx_ac_unittest - OK ( 0.05 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/UNIT/gx_ac_unittest (4 of 423) done in 0.05 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/UNIT/gemm_square_unittest gemm_square_unittest - OK ( 0.06 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/UNIT/gemm_square_unittest (5 of 423) done in 0.06 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/UNIT/parallel_rng_types_unittest parallel_rng_types_unittest - OK ( 0.06 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/UNIT/parallel_rng_types_unittest (6 of 423) done in 0.06 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/UNIT/grid_unittest grid_unittest - OK ( 0.28 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/UNIT/grid_unittest (7 of 423) done in 0.28 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/UNIT/dbt_tas_unittest dbt_tas_unittest - OK ( 0.30 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/UNIT/dbt_tas_unittest (8 of 423) done in 0.30 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/UNIT/libcp2k_unittest libcp2k_unittest - OK ( 0.53 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/UNIT/libcp2k_unittest (9 of 423) done in 0.53 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/UNIT/dbt_unittest dbt_unittest - OK ( 1.15 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/UNIT/dbt_unittest (10 of 423) done in 1.15 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-pcc H2plus_pcc_paep.inp -0.5709639051 OK ( 1.45 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-pcc (11 of 423) done in 1.45 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-new-pulay-mixing H2_new_Pulay_mixing.inp -1.113652479 OK ( 3.43 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-new-pulay-mixing (12 of 423) done in 3.43 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-kubo-transport H2-kubo-ot.inp:Kubo_sigma_iso 0.290326773 OK ( 0.84 sec) H2-kubo-ot.inp:Kubo_internal_diag - OK ( 0.84 sec) H2-kubo-ot.inp:Kubo_reference - OK ( 0.84 sec) H2-kubo-diag-reuse.inp:Kubo_sigma_iso 0.290326774 OK ( 0.66 sec) H2-kubo-diag-reuse.inp:Kubo_reused_mos - OK ( 0.66 sec) H2-kubo-diag-reuse.inp:Kubo_reference - OK ( 0.66 sec) H2-kubo-gapw.inp:Kubo_sigma_iso 0.290798827 OK ( 0.78 sec) H2-kubo-gapw.inp:Kubo_internal_diag - OK ( 0.78 sec) H2-kubo-gapw.inp:Kubo_reference - OK ( 0.78 sec) H2-kubo-2d.inp:Kubo_sigma_iso_2d 2.68021049e-08 OK ( 0.97 sec) H2-kubo-2d.inp:Kubo_internal_diag - OK ( 0.97 sec) H2-kubo-2d.inp:Kubo_reference - OK ( 0.97 sec) H2-kubo-1d.inp:Kubo_sigma_iso_1d 3.19688732e-17 OK ( 1.46 sec) H2-kubo-1d.inp:Kubo_internal_diag - OK ( 1.46 sec) H2-kubo-1d.inp:Kubo_reference - OK ( 1.46 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-kubo-transport (13 of 423) done in 14.13 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-sasccs H2_sasccs.inp -1.114289817 OK ( 5.37 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-sasccs (14 of 423) done in 5.37 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-gcscf Li_gcscf.inp -44.03600835 OK ( 7.88 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-gcscf (15 of 423) done in 7.88 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-monovalent ethane_stub.inp -7.708820675 OK ( 5.48 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-monovalent (16 of 423) done in 5.48 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-floquet Floquet_KP.inp:Quasienergy 0.00534452 OK ( 19.47 sec) Floquet_KP.inp:Floquet_DOS 24.91 OK ( 19.47 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-floquet (17 of 423) done in 38.94 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-gw-realspace 01_RIRS_G0W0_PBE_H2O.inp:RIRS_Grid 608 OK ( 3.78 sec) 01_RIRS_G0W0_PBE_H2O.inp:E_RIRS_HOMO -6.152 OK ( 3.78 sec) 01_RIRS_G0W0_PBE_H2O.inp:E_RIRS_LUMO 17.695 OK ( 3.78 sec) 01_RIRS_G0W0_PBE_H2O.inp:E_G0W0_direct_gap 23.846 OK ( 3.78 sec) 02_RIRS_G0W0_PBE0_H2O.inp 24.168 OK ( 4.56 sec) 03_RIRS_G0W0_PBE0_O2.inp:RIRS_Grid 672 OK ( 4.80 sec) 03_RIRS_G0W0_PBE0_O2.inp:E_RIRS_HOMO -6.683 OK ( 4.80 sec) 03_RIRS_G0W0_PBE0_O2.inp:E_RIRS_LUMO 10.743 OK ( 4.80 sec) 03_RIRS_G0W0_PBE0_O2.inp:E_G0W0_direct_gap 21.699 OK ( 4.80 sec) 04_RIRS_G0W0_GPW_PBE_H2O.inp:E_RIRS_HOMO -6.419 OK ( 3.45 sec) 04_RIRS_G0W0_GPW_PBE_H2O.inp:E_RIRS_LUMO 16.905 OK ( 3.45 sec) 04_RIRS_G0W0_GPW_PBE_H2O.inp:E_G0W0_direct_gap 23.324 OK ( 3.45 sec) 05_RIRS_RESTART_G0W0_PBE_H2O.inp:E_RIRS_HOMO -6.092 OK ( 3.42 sec) 05_RIRS_RESTART_G0W0_PBE_H2O.inp:E_RIRS_LUMO 17.425 OK ( 3.42 sec) 05_RIRS_RESTART_G0W0_PBE_H2O.inp:E_G0W0_direct_gap 23.517 OK ( 3.42 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-gw-realspace (18 of 423) done in 59.50 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-dft-d3bj-lib-ref pbe_dftd3bj_lib.inp -15.80031351 OK ( 3.58 sec) blyp_dftd3bj_lib.inp -15.72599185 OK ( 3.14 sec) bp86_dftd3bj_lib.inp -15.87172923 OK ( 3.28 sec) b3lyp_dftd3bj_lib.inp -15.76212964 OK ( 3.40 sec) pbe0_dftd3bj_lib.inp -15.80458919 OK ( 3.73 sec) tpss_dftd3bj_lib.inp -15.8182749 OK ( 4.90 sec) o2_dftd3bj_hf3c.inp -147.6247602 OK ( 2.41 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-dft-d3bj-lib-ref (19 of 423) done in 24.43 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-dft-d3-bj-auto-ref pbe_dftd3bj_auto.inp -15.80031351 OK ( 3.23 sec) blyp_dftd3bj_auto.inp -15.72599185 OK ( 3.06 sec) bp86_dftd3bj_auto.inp -15.87172923 OK ( 3.32 sec) b3lyp_dftd3bj_auto.inp -15.76212964 OK ( 3.57 sec) b3lyp_dftd3bj_overwrite.inp -15.76344211 OK ( 3.45 sec) pbe0_dftd3bj_auto.inp -15.80458919 OK ( 3.50 sec) tpss_dftd3bj_auto.inp -15.8182749 OK ( 4.53 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-dft-d3-bj-auto-ref (20 of 423) done in 24.66 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-dft-d2-auto-ref pbe_dftd2_auto.inp -15.79967299 OK ( 3.67 sec) pbe_dftd2_overwrite.inp -15.80141941 OK ( 3.80 sec) blyp_dftd2_auto.inp -15.72374157 OK ( 2.99 sec) bp86_dftd2_auto.inp -15.87090468 OK ( 3.19 sec) b3lyp_dftd2_auto.inp -15.76060969 OK ( 3.21 sec) pbe0_dftd2_auto.inp -15.803975 OK ( 3.74 sec) tpss_dftd2_auto.inp -15.81786782 OK ( 4.57 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-dft-d2-auto-ref (21 of 423) done in 25.17 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/HP-DFT hp-dft_0eV.inp:M011 -236.4394597 OK ( 1.32 sec) hp-dft_0eV.inp:M126 - OK ( 1.32 sec) hp-dft_1eV.inp:M011 -238.2298625 OK ( 2.35 sec) hp-dft_1eV.inp:M126 - OK ( 2.35 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/HP-DFT (22 of 423) done in 7.34 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-moments-kpoints C2_pbe_scf_kp.inp 0.544 OK ( 12.55 sec) C2_pbe_moment_kp.inp 0.344 OK ( 3.77 sec) C2_pbe_moment_kpset.inp -7100 OK ( 3.69 sec) CrSBr_open_shell.inp 0.0298 OK ( 3.11 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-moments-kpoints (23 of 423) done in 23.12 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-dft-d4-auto-ref blyp_dftd4_auto.inp -15.72527462 OK ( 2.96 sec) bp_dftd4_auto.inp -15.87044703 OK ( 3.29 sec) b3lyp_dftd4_auto.inp -15.76090587 OK ( 3.45 sec) pbe0_dftd4_auto.inp -15.80403625 OK ( 3.89 sec) tpss_dftd4_auto.inp -15.81778916 OK ( 4.39 sec) tpss_dftd4_overwrite.inp -15.81681789 OK ( 4.40 sec) scan_dftd4_auto.inp -15.79556081 OK ( 3.82 sec) r2scan_dftd4_auto.inp -15.79775098 OK ( 3.64 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-dft-d4-auto-ref (24 of 423) done in 29.84 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-dft-d3-lib-ref pbe_dftd3_lib.inp -17.19945925 OK ( 4.79 sec) blyp_dftd3_lib.inp -8.03697992 OK ( 5.66 sec) bp86_dftd3_lib.inp -8.102393105 OK ( 5.52 sec) b3lyp_dftd3_lib.inp -48.22503187 OK ( 5.44 sec) pbe0_dftd3_lib.inp -11.71153758 OK ( 5.40 sec) tpss_dftd3_lib.inp -17.19972181 OK ( 3.07 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-dft-d3-lib-ref (25 of 423) done in 29.87 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-hf-3c h2o.inp -75.25508027 OK ( 1.06 sec) o2.inp -147.6247602 OK ( 2.30 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-hf-3c (26 of 423) done in 3.36 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/xTB/regtest-tblite-gfn1 CH2O_gfn1.inp -7.844605822 OK ( 0.55 sec) COBe_gfn1.inp -7.435245881 OK ( 0.53 sec) H2SO4_gfn1.inp -23.44102874 OK ( 0.45 sec) Hg2Cl2_gfn1.inp -10.35449727 OK ( 0.50 sec) COBe_gfn1_force.inp 2e-08 OK ( 0.68 sec) H2SO4_gfn1_force.inp 1e-08 OK ( 1.51 sec) Hg2Cl2_gfn1_force.inp 1.1e-07 OK ( 0.79 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/xTB/regtest-tblite-gfn1 (27 of 423) done in 5.01 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-tddfpt-sf h2o_pade.inp:TDDFPT_Check_Energy 0.26282839 OK ( 1.24 sec) h2o_pade.inp:TDDFPT_Check_Osc_Strength - OK ( 1.24 sec) h2o_pbe.inp:TDDFPT_Check_Energy 0.25910299 OK ( 1.29 sec) h2o_pbe.inp:TDDFPT_Check_Osc_Strength - OK ( 1.29 sec) h2o_pbe0_col.inp:TDDFPT_Check_Energy 1.1975243 OK ( 9.95 sec) h2o_pbe0_col.inp:TDDFPT_Check_Osc_Strength - OK ( 9.95 sec) h2o_pbe0_admm_pbex.inp:TDDFPT_Check_Energy 1.0887209 OK ( 5.24 sec) h2o_pbe0_admm_pbex.inp:TDDFPT_Check_Osc_Strength - OK ( 5.24 sec) h2o_pbe0_admm_none.inp:TDDFPT_Check_Energy 1.0951601 OK ( 5.07 sec) h2o_pbe0_admm_none.inp:TDDFPT_Check_Osc_Strength - OK ( 5.07 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-tddfpt-sf (28 of 423) done in 45.58 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-dft-d3-auto-ref pbe_dftd3_auto.inp -17.19945925 OK ( 4.82 sec) blyp_dftd3_overwrite.inp -8.036868767 OK ( 5.68 sec) blyp_dftd3_auto.inp -8.03697992 OK ( 4.90 sec) bp86_dftd3_auto.inp -8.102393105 OK ( 5.91 sec) b3lyp_dftd3_auto.inp -48.22503187 OK ( 5.20 sec) pbe0_dftd3_auto.inp -11.71153758 OK ( 5.44 sec) tpss_dftd3_auto.inp -17.19972181 OK ( 3.11 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-dft-d3-auto-ref (29 of 423) done in 35.06 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/xTB/regtest-tblite-ipea1 CH2O_ipea1.inp -8.201762044 OK ( 0.58 sec) COBe_ipea1.inp -7.710820337 OK ( 0.58 sec) H2SO4_ipea1.inp -23.68636185 OK ( 0.43 sec) CH2O_ipea1_force.inp 1e-08 OK ( 1.00 sec) COBe_ipea1_force.inp 2e-08 OK ( 0.90 sec) O2_ipea1_uks_force.inp 1e-08 OK ( 0.80 sec) Si_ipea1_kp_kpsym.inp:E_total -15.17907337 OK ( 2.74 sec) Si_ipea1_kp_kpsym.inp:N_special_kpoints 4 OK ( 2.74 sec) Ar_fcc_ipea1_kp_debug.inp:DEBUG_stress_sum 7.611e-09 OK ( 5.23 sec) Ar_fcc_ipea1_kp_debug.inp:DEBUG_force_sum - OK ( 5.23 sec) Ar_fcc_ipea1_kp_debug.inp:N_special_kpoints 4 OK ( 5.23 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/xTB/regtest-tblite-ipea1 (30 of 423) done in 25.48 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-tddfpt-sf-force h2o_pade_opt.inp -16.83108498 OK ( 8.87 sec) h2o_pbe_opt.inp -16.93819799 OK ( 10.32 sec) h2o_pbe0_opt.inp -16.94121129 OK ( 10.84 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-tddfpt-sf-force (31 of 423) done in 30.04 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/xTB/regtest-tblite-gfn1-periodic COBe_gfn1_fd.inp -7.428318621 OK ( 0.90 sec) CH2O_gfn1.inp -7.850358429 OK ( 0.69 sec) Si_gfn1_fd.inp -14.4521173 OK ( 5.95 sec) Si_gfn1_kp.inp -14.70743018 OK ( 1.84 sec) Si_gfn1_kp_kpsym.inp:E_total -14.7226979 OK ( 2.69 sec) Si_gfn1_kp_kpsym.inp:N_special_kpoints 4 OK ( 2.69 sec) Si_gfn1_kp_spglib_backend.inp:E_total -14.7226979 OK ( 2.87 sec) Si_gfn1_kp_spglib_backend.inp:N_special_kpoints 4 OK ( 2.87 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/xTB/regtest-tblite-gfn1-periodic (32 of 423) done in 20.50 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-double-hybrid-stress-laplace H2O_br89_mp2_an.inp 255476.6235 OK ( 2.63 sec) CH3_br89_mp2_an.inp -20343.56614 OK ( 4.09 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-double-hybrid-stress-laplace (33 of 423) done in 6.72 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/Fist/regtest-ace H2O-64_ACE_MD.inp -0.5834682549 OK ( 7.91 sec) triclinic.inp 0.00280687395 OK ( 1.35 sec) stress_tensor.inp:M011 6.76148038 OK ( 1.39 sec) stress_tensor.inp:M031 620057.4644 OK ( 1.39 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/Fist/regtest-ace (34 of 423) done in 12.05 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-spgr-id copper.inp 225 OK ( 4.84 sec) quartz.inp 154 OK ( 14.39 sec) argon.inp 99 OK ( 4.82 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-spgr-id (35 of 423) done in 24.06 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-rpa-sigma RPA_SIGMA_H2O_clenshaw.inp -17.19226814 OK ( 4.21 sec) RPA_SIGMA_H2O_minimax.inp -17.19013975 OK ( 4.02 sec) RPA_SIGMA_H_minimax.inp -0.5152164711 OK ( 1.98 sec) RPA_SIGMA_H_clenshaw.inp -0.5150909069 OK ( 1.89 sec) RPA_SIGMA_H2O_minimax_NUM_INTEG_GROUPS.inp -17.19013975 OK ( 4.23 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-rpa-sigma (36 of 423) done in 16.33 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/xTB/regtest-gfn0-d ch2o_t01.inp - OK ( 0.55 sec) ch2o_t02.inp - OK ( 0.55 sec) ch2o_t03.inp - OK ( 0.81 sec) ch2o_t04.inp - OK ( 0.66 sec) ch2o_t05.inp - OK ( 0.58 sec) ch2o_t06.inp - OK ( 0.67 sec) ch2o_t07.inp - OK ( 0.77 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/xTB/regtest-gfn0-d (37 of 423) done in 4.59 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/xTB/regtest-tblite-gfn2 CH2O_gfn2.inp -7.173729985 OK ( 0.59 sec) COBe_gfn2.inp -6.692040919 OK ( 0.60 sec) H2SO4_gfn2.inp -20.53520859 OK ( 0.60 sec) NH3_gfn2.inp -4.425999637 OK ( 0.53 sec) N2_gfn2.inp -5.728922613 OK ( 0.44 sec) N2_gfn2_ot.inp -5.728922613 OK ( 0.94 sec) N2_gfn2_ls.inp -5.728922603 OK ( 0.61 sec) N2_gfn2_uks.inp -5.728922613 OK ( 0.49 sec) N2_gfn2_uks_cp2k_mixer.inp -5.728922613 OK ( 0.53 sec) N2_gfn2_uks_ls_cp2k_mixer.inp -5.728922604 OK ( 0.75 sec) CH2O_gfn2_force.inp 1e-08 OK ( 1.11 sec) CH2O_gfn2_uks_force.inp 2e-08 OK ( 1.63 sec) N2_gfn2_uks_force.inp 4e-08 OK ( 0.87 sec) N2_gfn2_uks_cp2k_mixer_force.inp 4e-08 OK ( 1.08 sec) O2_gfn2_uks_force.inp 1e-08 OK ( 0.94 sec) O2_gfn2_uks_ot.inp -7.931965155 OK ( 0.64 sec) O2_gfn2_uks_xyz_ls_cp2k_mixer.inp - RUNTIME FAIL ( 0.42 sec) O2plus_gfn2_uks_cp2k_mixer.inp -7.265968463 OK ( 0.52 sec) O2plus_gfn2_uks_cp2k_mixer_force.inp 1e-08 OK ( 1.73 sec) CH2O_gfn2_force_cp2k_mixer.inp 1e-08 OK ( 1.46 sec) CH2O_gfn2_stress.inp 6.62e-09 OK ( 0.90 sec) CH2O_gfn2_reference_cli_lone.inp:E_total -7.173729985 OK ( 0.47 sec) CH2O_gfn2_reference_cli_lone.inp:XTB_reference_cli_failed - OK ( 0.47 sec) COBe_gfn2_force.inp 2e-08 OK ( 0.97 sec) Hg2Cl2_gfn2_force.inp - OK ( 1.27 sec) Si_gfn2_fd_force.inp - RUNTIME FAIL ( 0.41 sec) Si_gfn2_fd_stress.inp - RUNTIME FAIL ( 0.42 sec) Si_gfn2_asym_fd_stress.inp - RUNTIME FAIL ( 0.41 sec) Si_gfn2_kp_stress.inp - RUNTIME FAIL ( 0.48 sec) Si_gfn2_kp_333_stress.inp - RUNTIME FAIL ( 0.53 sec) N2_gfn2_cp2k_kp_stress.inp - RUNTIME FAIL ( 0.50 sec) O2_gfn2_uks_kp_debug.inp - RUNTIME FAIL ( 0.49 sec) Si_gfn2_kp_kpsym.inp - RUNTIME FAIL ( 0.63 sec) Si_gfn2_kp_spglib_backend.inp - RUNTIME FAIL ( 0.55 sec) Si_gfn2_kp_spglib_shifted.inp - RUNTIME FAIL ( 0.54 sec) Zn_fcc_gfn2_kp_k290.inp - RUNTIME FAIL ( 0.44 sec) Ar_fcc_gfn2_ls.inp - RUNTIME FAIL ( 0.41 sec) Ar_fcc_gfn2_force.inp - RUNTIME FAIL ( 0.35 sec) Ar_fcc_gfn2_stress.inp - RUNTIME FAIL ( 0.45 sec) Ar_fcc_gfn2_kp_debug.inp - RUNTIME FAIL ( 0.43 sec) Ar_fcc_gfn2_kp_spglib_backend_debug.inp - RUNTIME FAIL ( 0.42 sec) Ar_layer_gfn2_xz_kp_debug.inp - RUNTIME FAIL ( 0.41 sec) Ar2_chain_gfn2_x_kp_debug.inp - RUNTIME FAIL ( 0.41 sec) Ar2_chain_gfn2_y_kp_debug.inp - RUNTIME FAIL ( 0.40 sec) Ar_layer_gfn2_yz_kp_debug.inp - RUNTIME FAIL ( 0.44 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/xTB/regtest-tblite-gfn2 (38 of 423) done in 29.66 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/xTB/regtest-tblite-gfn1-grad CH2O_gfn1_force.inp 1e-08 OK ( 1.16 sec) CH2O_gfn1_uks_force.inp 1e-08 OK ( 1.30 sec) O2_gfn1_uks_force.inp 1e-08 OK ( 0.71 sec) COBe_gfn1_fd_force.inp 3.23e-06 OK ( 0.88 sec) CH2O_gfn1_stress.inp 7.398e-09 OK ( 0.88 sec) Si_gfn1_fd_force.inp - OK ( 5.05 sec) Si_gfn1_fd_stress.inp 1.683858e-06 OK ( 2.68 sec) Si_gfn1_kp_stress.inp 2.57229e-07 OK ( 9.05 sec) H2O_gfn1_yz_kp_debug.inp:DEBUG_stress_sum 1.413e-09 OK ( 1.53 sec) H2O_gfn1_yz_kp_debug.inp:DEBUG_periodic_stress_sum 5.99e-10 OK ( 1.53 sec) H2O_gfn1_yz_kp_debug.inp:DEBUG_force_sum - OK ( 1.53 sec) H2O_gfn1_yz_kp_debug.inp:N_special_kpoints 2 OK ( 1.53 sec) Ar_fcc_gfn1_kp_debug.inp:DEBUG_stress_sum 8.587e-09 OK ( 4.69 sec) Ar_fcc_gfn1_kp_debug.inp:DEBUG_force_sum - OK ( 4.69 sec) Ar_fcc_gfn1_kp_debug.inp:N_special_kpoints 4 OK ( 4.69 sec) Ar_fcc_gfn1_kp_spglib_backend_debug.inp:DEBUG_stress_sum 8.587e-09 OK ( 4.88 sec) Ar_fcc_gfn1_kp_spglib_backend_debug.inp:DEBUG_force_sum - OK ( 4.88 sec) Ar_fcc_gfn1_kp_spglib_backend_debug.inp:N_special_kpoints 4 OK ( 4.88 sec) Ar2_chain_gfn1_x_kp_debug.inp:DEBUG_stress_sum 4.05e-09 OK ( 0.84 sec) Ar2_chain_gfn1_x_kp_debug.inp:DEBUG_periodic_stress_sum 1.012e-09 OK ( 0.84 sec) Ar2_chain_gfn1_x_kp_debug.inp:DEBUG_force_sum 1.4e-07 OK ( 0.84 sec) Ar2_chain_gfn1_x_kp_debug.inp:N_special_kpoints 1 OK ( 0.84 sec) Ar2_chain_gfn1_y_kp_debug.inp:DEBUG_stress_sum 3.232e-09 OK ( 0.76 sec) Ar2_chain_gfn1_y_kp_debug.inp:DEBUG_periodic_stress_sum 1.101e-09 OK ( 0.76 sec) Ar2_chain_gfn1_y_kp_debug.inp:DEBUG_force_sum 1.4e-07 OK ( 0.76 sec) Ar2_chain_gfn1_y_kp_debug.inp:N_special_kpoints 1 OK ( 0.76 sec) Ar_layer_gfn1_yz_kp_debug.inp:DEBUG_stress_sum 8.689e-09 OK ( 3.03 sec) Ar_layer_gfn1_yz_kp_debug.inp:DEBUG_periodic_stress_sum 3.231e-09 OK ( 3.03 sec) Ar_layer_gfn1_yz_kp_debug.inp:DEBUG_force_sum 7.7e-07 OK ( 3.03 sec) Ar_layer_gfn1_yz_kp_debug.inp:N_special_kpoints 2 OK ( 3.03 sec) hbn_gfn1_hex_kp_debug.inp:DEBUG_stress_sum 2.25761e-07 OK ( 8.10 sec) hbn_gfn1_hex_kp_debug.inp:DEBUG_force_sum 6e-08 OK ( 8.10 sec) hbn_gfn1_hex_kp_debug.inp:N_special_kpoints 8 OK ( 8.10 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/xTB/regtest-tblite-gfn1-grad (39 of 423) done in 99.40 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/xTB/regtest-gfn0-m2 F2.inp -7.632635018 OK ( 0.50 sec) FeCO5.inp -30.21332664 OK ( 0.46 sec) FeF2.inp -10.8998279 OK ( 0.45 sec) FeF3.inp -14.93281772 OK ( 0.46 sec) FeO.inp -6.353508318 OK ( 0.48 sec) Ferrocen.inp -29.90096908 OK ( 0.44 sec) GaCl.inp -5.511320847 OK ( 0.42 sec) GaCl3.inp -14.19720564 OK ( 0.34 sec) GaF.inp -5.104905001 OK ( 0.45 sec) GaF2.inp -8.993759412 OK ( 0.51 sec) GaH3.inp -2.972103902 OK ( 0.47 sec) GaO.inp -4.420472481 OK ( 0.47 sec) GeCl4.inp -19.3069569 OK ( 0.43 sec) GeF3.inp -13.61805273 OK ( 0.41 sec) GeF4.inp -17.5502147 OK ( 0.45 sec) GeH4.inp -4.345057439 OK ( 0.44 sec) GeO.inp -5.249916206 OK ( 0.45 sec) GeO2.inp -8.469995747 OK ( 0.49 sec) H2.inp -1.150083293 OK ( 0.43 sec) H2CO3.inp -13.04513493 OK ( 0.43 sec) H2O.inp -4.365738496 OK ( 0.48 sec) H2O2.inp -7.564973739 OK ( 0.49 sec) H2SO4.inp -17.37065108 OK ( 0.44 sec) H3PO4.inp -17.16479871 OK ( 0.46 sec) HBr.inp -4.210688744 OK ( 0.49 sec) HCBr3.inp -13.60199938 OK ( 0.44 sec) HCl.inp -4.842721013 OK ( 0.48 sec) HCN.inp -5.576306015 OK ( 0.45 sec) HCP.inp -5.004362846 OK ( 0.42 sec) HF.inp -4.418713621 OK ( 0.45 sec) HfF.inp -5.421926257 OK ( 0.44 sec) HfF3.inp -13.58764143 OK ( 0.43 sec) HfO.inp -4.808601009 OK ( 0.44 sec) HfO2.inp -8.203605108 OK ( 0.42 sec) Hg2Cl2.inp -10.41691958 OK ( 0.47 sec) HgF2.inp -8.640637525 OK ( 0.43 sec) HgMe2.inp -8.408637383 OK ( 0.51 sec) HNC.inp -5.55091594 OK ( 0.43 sec) HNO.inp -6.65546885 OK ( 0.46 sec) HNO2.inp -9.952371505 OK ( 0.45 sec) HNO3.inp -13.23462329 OK ( 0.44 sec) HSH.inp -4.370927596 OK ( 0.38 sec) HSSH.inp -7.628180053 OK ( 0.44 sec) I2.inp -7.030125855 OK ( 0.45 sec) ICl.inp -7.796551323 OK ( 0.45 sec) IH.inp -4.068709464 OK ( 0.37 sec) InCl.inp -5.623225027 OK ( 0.41 sec) InCl3.inp -14.23500389 OK ( 0.39 sec) InH.inp -1.86862794 OK ( 0.46 sec) InH3.inp -2.987994043 OK ( 0.43 sec) InO.inp -4.489317756 OK ( 0.45 sec) IO4-.inp -17.97216477 OK ( 0.41 sec) IrF6.inp -27.27466199 OK ( 0.47 sec) K2S.inp -4.187998134 OK ( 0.47 sec) K3P.inp -3.495781175 OK ( 0.39 sec) KBr.inp -4.126324824 OK ( 0.46 sec) KCl.inp -4.740300823 OK ( 0.41 sec) KF.inp -4.358522443 OK ( 0.38 sec) KH.inp -1.021189465 OK ( 0.43 sec) KI.inp -3.988171031 OK ( 0.40 sec) Li2.inp -0.6815922908 OK ( 0.46 sec) Li2O.inp -4.100563703 OK ( 0.49 sec) Li4C4H12.inp -16.78230316 OK ( 0.49 sec) Li4Cl4.inp -18.91826584 OK ( 0.49 sec) Li4H4.inp -4.261695094 OK ( 0.45 sec) Li8.inp -3.34760755 OK ( 0.38 sec) LiBH4.inp -4.039030652 OK ( 0.47 sec) LiCl.inp -4.72398896 OK ( 0.45 sec) LiF.inp -4.384140977 OK ( 0.42 sec) LiH.inp -0.9940179145 OK ( 0.40 sec) LiSLi.inp -4.152473589 OK ( 0.51 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/xTB/regtest-gfn0-m2 (40 of 423) done in 31.57 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/xTB/regtest-gfn0-m1 Ag2.inp -8.631263715 OK ( 0.48 sec) AgCl.inp -8.656105615 OK ( 0.44 sec) Al2O3.inp -12.29539878 OK ( 0.46 sec) Al2S3.inp -12.5374185 OK ( 0.45 sec) AlCl3.inp -14.2835809 OK ( 0.42 sec) AlF3.inp -13.06788596 OK ( 0.48 sec) AlH3.inp -3.106412075 OK ( 0.49 sec) AlN.inp -4.141534847 OK ( 0.43 sec) As4.inp -9.880813017 OK ( 0.44 sec) As4S4.inp -22.87205746 OK ( 0.47 sec) AsCl3.inp -15.43580398 OK ( 0.44 sec) AsCl6-.inp -29.81804828 OK ( 0.46 sec) AsH3.inp -4.126678762 OK ( 0.46 sec) Au2.inp -9.655921646 OK ( 0.49 sec) Au3-.inp -16.0688074 OK ( 0.42 sec) AuCl.inp -9.158110105 OK ( 0.49 sec) AuCl3.inp -17.72438631 OK ( 0.47 sec) B2H6.inp -5.980523221 OK ( 0.43 sec) B3N3H6.inp -16.38964391 OK ( 0.47 sec) B4H4.inp -7.188707801 OK ( 0.47 sec) BaF.inp -4.43964478 OK ( 0.45 sec) BaF2.inp -8.500688056 OK ( 0.48 sec) BaH2.inp -1.779303536 OK ( 0.47 sec) BaO.inp -3.948400164 OK ( 0.42 sec) BaS.inp -4.014587342 OK ( 0.49 sec) Be2F4.inp -17.35783996 OK ( 0.45 sec) Be2H4.inp -4.020034711 OK ( 0.48 sec) Be4.inp -3.044968672 OK ( 0.46 sec) BeC2H6.inp -8.345348532 OK ( 0.45 sec) BeF2O2H4.inp -17.40541152 OK ( 0.49 sec) BeH2.inp -1.982493715 OK ( 0.44 sec) BeS.inp -4.064521786 OK ( 0.43 sec) BF3.inp -13.08398342 OK ( 0.46 sec) BH3.inp -2.991981911 OK ( 0.45 sec) BH3CO.inp -8.393510447 OK ( 0.43 sec) BH3NH3.inp -7.612903827 OK ( 0.44 sec) BiCl6-.inp -29.88025576 OK ( 0.43 sec) BiF.inp -6.319637756 OK ( 0.47 sec) BiF3.inp -14.22808929 OK ( 0.43 sec) BiH3.inp -4.310727187 OK ( 0.54 sec) BiO2.inp -8.976030369 OK ( 0.43 sec) Br2.inp -7.305471219 OK ( 0.51 sec) BrCl.inp -7.933305517 OK ( 0.49 sec) BrO4-.inp -18.1438955 OK ( 0.48 sec) C2H2.inp -5.277118305 OK ( 0.42 sec) C2H3N.inp -8.708577737 OK ( 0.38 sec) C2H4.inp -6.423890202 OK ( 0.46 sec) C2H6.inp -7.582009082 OK ( 0.48 sec) C4H4.inp -10.46894372 OK ( 0.38 sec) C6H6.inp -15.95636304 OK ( 0.41 sec) CaCl2.inp -9.385169245 OK ( 0.48 sec) CaF2.inp -8.491955648 OK ( 0.43 sec) CaH2.inp -1.807855056 OK ( 0.39 sec) CdF2.inp -8.668661447 OK ( 0.42 sec) CdMe2.inp -8.400756962 OK ( 0.47 sec) CF4.inp -17.58734142 OK ( 0.48 sec) CH2O.inp -6.465899467 OK ( 0.47 sec) CH2O2.inp -9.656800664 OK ( 0.41 sec) CH3N.inp -6.689209711 OK ( 0.46 sec) CH3OH.inp -7.59482975 OK ( 0.42 sec) CH4.inp -4.357850871 OK ( 0.46 sec) Cl2.inp -8.551100291 OK ( 0.41 sec) ClF.inp -8.095206533 OK ( 0.38 sec) ClF3.inp -15.7987664 OK ( 0.46 sec) CO.inp -5.345596051 OK ( 0.42 sec) CO2.inp -8.690387504 OK ( 0.52 sec) CoCl3.inp -16.59410031 OK ( 0.50 sec) CoF2.inp -11.54744324 OK ( 0.41 sec) CoF3.inp -15.40794823 OK ( 0.49 sec) CrCl3.inp -15.13271028 OK ( 0.48 sec) CrCO6.inp -34.5761695 OK ( 0.44 sec) CrF3.inp -14.00451624 OK ( 0.45 sec) CrO3.inp -12.14640481 OK ( 0.49 sec) CS2.inp -8.592940346 OK ( 0.51 sec) CsF.inp -4.419960884 OK ( 0.42 sec) CsH.inp -1.063894629 OK ( 0.44 sec) CsO.inp -3.73767445 OK ( 0.51 sec) Cu2.inp -9.04996647 OK ( 0.49 sec) Cu2O.inp -12.32438778 OK ( 0.44 sec) Cu2S.inp -12.4221824 OK ( 0.36 sec) CuCl.inp -8.869718148 OK ( 0.44 sec) CuCN.inp -9.578391375 OK ( 0.42 sec) CuF.inp -8.449431919 OK ( 0.41 sec) CuH.inp -5.132478991 OK ( 0.48 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/xTB/regtest-gfn0-m1 (41 of 423) done in 38.05 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/ATOM/regtest-1 Ac.inp -24338.79103 OK ( 0.51 sec) Ag.inp -5315.691187 OK ( 0.64 sec) Al.inp -242.8152325 OK ( 0.57 sec) Am.inp -30427.7928 OK ( 0.70 sec) Ar.inp -526.6944468 OK ( 0.51 sec) As.inp -2260.822277 OK ( 0.54 sec) At.inp -21838.16713 OK ( 0.48 sec) Au.inp -19017.20379 OK ( 0.53 sec) Ba.inp -8135.267023 OK ( 0.48 sec) Be.inp -12.02866675 OK ( 0.48 sec) Bi.inp -21538.49206 OK ( 0.76 sec) B.inp -24.64299612 OK ( 0.54 sec) Bk.inp -29092.10294 OK ( 0.61 sec) Br.inp -2573.230345 OK ( 0.48 sec) Ca.inp -36.62434872 OK ( 0.48 sec) Cd.inp -4755.162251 OK ( 0.50 sec) Ce.inp -7580.953296 OK ( 0.56 sec) Cf.inp -32945.089 OK ( 0.48 sec) C.inp -37.80045348 OK ( 0.57 sec) Cl.inp -12.014422 OK ( 0.45 sec) Cm.inp -32145.5875 OK ( 0.47 sec) Co.inp -1380.064009 OK ( 0.49 sec) Cr.inp -1048.280115 OK ( 0.55 sec) Cs.inp -7783.852859 OK ( 0.63 sec) Cu.inp -1660.94758 OK ( 0.58 sec) Dy.inp -12424.35925 OK ( 0.56 sec) Er.inp -13365.37635 OK ( 0.55 sec) Es.inp -28975.41815 OK ( 0.45 sec) Eu.inp -11038.90094 OK ( 0.57 sec) Fe.inp -1269.185907 OK ( 0.47 sec) F.inp -24.15593024 OK ( 0.44 sec) Fm.inp -31274.34582 OK ( 0.48 sec) Fr.inp -24256.5335 OK ( 0.57 sec) Ga.inp -141.3051365 OK ( 0.47 sec) Gd.inp -10382.68767 OK ( 0.50 sec) Ge.inp -2076.605271 OK ( 0.62 sec) He.inp -2.855160426 OK ( 0.44 sec) Hf.inp -14315.15786 OK ( 0.49 sec) Hg.inp -18489.96942 OK ( 0.59 sec) H.inp -0.4576486485 OK ( 0.42 sec) Ho.inp -12061.46364 OK ( 0.54 sec) I.inp -6277.337938 OK ( 0.42 sec) In.inp -5742.002592 OK ( 0.60 sec) Ir.inp -16809.39285 OK ( 0.61 sec) K.inp -599.8947678 OK ( 0.48 sec) Kr.inp -1202.23854 OK ( 0.50 sec) La.inp -8907.178393 OK ( 0.47 sec) Li.inp -7.448964316 OK ( 0.47 sec) Lr.inp -33560.76145 OK ( 0.52 sec) Lu.inp -13847.75484 OK ( 0.46 sec) Md.inp -32034.92039 OK ( 0.54 sec) Mg.inp -199.838236 OK ( 0.38 sec) Mn.inp -1148.426746 OK ( 0.49 sec) Mo.inp -7.280764062 OK ( 0.38 sec) Na.inp -162.1643619 OK ( 0.65 sec) Nb.inp -3788.706945 OK ( 0.46 sec) Nd.inp -9285.360557 OK ( 0.70 sec) Ne.inp -128.7412924 OK ( 0.62 sec) Ni.inp -1507.584369 OK ( 0.62 sec) N.inp -54.32439274 OK ( 0.44 sec) No.inp -32781.06299 OK ( 0.45 sec) Np.inp -26324.22702 OK ( 0.49 sec) O.inp -74.91645222 OK ( 0.48 sec) Os.inp -16293.59374 OK ( 0.49 sec) Pa.inp -25009.63765 OK ( 0.47 sec) Pb.inp -19523.62004 OK ( 0.66 sec) Pd.inp -4937.941494 OK ( 0.58 sec) P.inp -341.0254221 OK ( 0.71 sec) Pm.inp -9651.249736 OK ( 0.42 sec) Po.inp -20670.5023 OK ( 0.52 sec) Pr.inp -8895.9693 OK ( 0.53 sec) Pt.inp -16995.85582 OK ( 0.53 sec) Pu.inp -27028.45989 OK ( 0.63 sec) Ra.inp -14723.1044 OK ( 0.45 sec) Rb.inp -2936.319637 OK ( 0.66 sec) Re.inp -15779.78313 OK ( 0.48 sec) Rh.inp -4682.99153 OK ( 0.42 sec) Rn.inp -21819.77638 OK ( 0.68 sec) Ru.inp -4438.88236 OK ( 0.52 sec) Sb.inp -6310.230408 OK ( 0.47 sec) Sc.inp -758.6652874 OK ( 0.49 sec) Se.inp -2401.12096 OK ( 0.49 sec) Si.inp -289.360567 OK ( 0.46 sec) S.inp -398.0932977 OK ( 0.54 sec) Sm.inp -10038.12256 OK ( 0.69 sec) Sn.inp -6019.814832 OK ( 0.52 sec) Sr.inp -3129.388219 OK ( 0.44 sec) Ta.inp -14795.4749 OK ( 0.52 sec) Tb.inp -11229.64912 OK ( 0.51 sec) Tc.inp -4206.714144 OK ( 0.50 sec) Te.inp -6614.277191 OK ( 0.55 sec) Th.inp -24362.66531 OK ( 0.62 sec) Ti.inp -849.0698698 OK ( 0.59 sec) Tl.inp -18964.98039 OK ( 0.49 sec) Tm.inp -12943.67323 OK ( 0.67 sec) U.inp -25598.13038 OK ( 0.58 sec) V.inp -941.6606751 OK ( 0.46 sec) W.inp -15283.01803 OK ( 0.52 sec) Xe.inp -5307.534782 OK ( 0.52 sec) Yb.inp -13395.79405 OK ( 0.45 sec) Y.inp -3333.557346 OK ( 0.40 sec) Zn.inp -1699.535304 OK ( 0.47 sec) Zr.inp -3536.662608 OK ( 0.56 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/ATOM/regtest-1 (42 of 423) done in 54.24 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/xTB/regtest-gfn0-m3 Mg4.inp -2.715983903 OK ( 0.43 sec) MgCl2.inp -9.392185995 OK ( 0.44 sec) MgF.inp -4.613693406 OK ( 0.41 sec) MgF2.inp -8.645705675 OK ( 0.44 sec) MgH2.inp -1.912928207 OK ( 0.45 sec) MnF2.inp -10.55941379 OK ( 0.44 sec) MnO.inp -5.860765651 OK ( 0.45 sec) MnO2.inp -9.256742514 OK ( 0.46 sec) MnO3F.inp -16.68435911 OK ( 0.38 sec) MnO4-.inp -17.54195827 OK ( 0.44 sec) MnS.inp -5.927588246 OK ( 0.40 sec) MoCO6.inp -34.62984594 OK ( 0.41 sec) MoF3.inp -13.93667354 OK ( 0.45 sec) MoH.inp -2.594110357 OK ( 0.41 sec) MoO2.inp -8.770567595 OK ( 0.41 sec) MoO3.inp -12.15282653 OK ( 0.41 sec) N2.inp -5.781576296 OK ( 0.40 sec) N2H2.inp -6.878742352 OK ( 0.43 sec) N2H4.inp -8.019588617 OK ( 0.47 sec) N4.inp -11.52978573 OK ( 0.43 sec) Na2O.inp -4.168355281 OK ( 0.43 sec) Na2S.inp -4.200485931 OK ( 0.50 sec) Na3N.inp -4.296003567 OK ( 0.40 sec) Na3P.inp -3.615997302 OK ( 0.44 sec) NaCl.inp -4.748895885 OK ( 0.45 sec) NaF.inp -4.410575606 OK ( 0.40 sec) NaH.inp -1.020505637 OK ( 0.40 sec) NbF3.inp -13.47945414 OK ( 0.45 sec) NbO.inp -5.016625981 OK ( 0.44 sec) NbO2.inp -8.318356431 OK ( 0.46 sec) NbO2F.inp -12.24306143 OK ( 0.47 sec) NF3.inp -14.42165224 OK ( 0.43 sec) NH3.inp -4.573559477 OK ( 0.47 sec) NH4F.inp -9.002414998 OK ( 0.47 sec) NiCl2.inp -12.54409984 OK ( 0.42 sec) NiCO4.inp -25.45727309 OK ( 0.38 sec) NiF2.inp -11.72439306 OK ( 0.46 sec) NiF3.inp -15.6461536 OK ( 0.42 sec) NiO.inp -7.111157404 OK ( 0.41 sec) NiS.inp -7.175456346 OK ( 0.47 sec) OF2.inp -10.87932702 OK ( 0.42 sec) OsCO5.inp -30.07986306 OK ( 0.43 sec) OsO2.inp -9.598556425 OK ( 0.39 sec) OsO3.inp -12.96206395 OK ( 0.45 sec) OsO4.inp -16.31898419 OK ( 0.45 sec) OsOF5.inp -26.04980911 OK ( 0.48 sec) P2.inp -4.742227328 OK ( 0.43 sec) PbF3.inp -13.99270027 OK ( 0.46 sec) PbH4.inp -4.711782629 OK ( 0.48 sec) PbO.inp -5.619868994 OK ( 0.46 sec) PbO2.inp -8.79035177 OK ( 0.38 sec) PdCO4.inp -25.57081422 OK ( 0.45 sec) PdF.inp -7.938379429 OK ( 0.44 sec) PdO2.inp -10.44545656 OK ( 0.38 sec) PF3.inp -14.04568251 OK ( 0.46 sec) PF5.inp -21.83858772 OK ( 0.47 sec) PH3.inp -4.100332254 OK ( 0.46 sec) PLi3.inp -3.486077 OK ( 0.42 sec) PtCO4.inp -25.71682795 OK ( 0.44 sec) PtO.inp -7.355280342 OK ( 0.45 sec) PtO2.inp -10.64484082 OK ( 0.47 sec) RbF.inp -4.351287738 OK ( 0.49 sec) RbH.inp -1.004375511 OK ( 0.46 sec) RbO.inp -3.628295806 OK ( 0.41 sec) ReH.inp -3.282312806 OK ( 0.46 sec) ReO.inp -6.026263145 OK ( 0.49 sec) ReO2.inp -9.393111544 OK ( 0.38 sec) ReO3.inp -12.73387315 OK ( 0.47 sec) ReO3F.inp -16.77291174 OK ( 0.48 sec) RhF.inp -7.650334799 OK ( 0.42 sec) RhF4.inp -19.36967113 OK ( 0.45 sec) RhF6.inp -27.25185138 OK ( 0.47 sec) RhO.inp -6.979141996 OK ( 0.41 sec) RuCO5.inp -30.29811076 OK ( 0.48 sec) RuF.inp -7.062978907 OK ( 0.44 sec) RuO.inp -6.424292147 OK ( 0.46 sec) RuO2.inp -9.841781632 OK ( 0.47 sec) RuO4.inp -16.44658402 OK ( 0.46 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/xTB/regtest-gfn0-m3 (43 of 423) done in 34.29 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/xTB/regtest-gfn0 ch2o_1.inp -6.465180115 OK ( 0.48 sec) ch2o_2.inp - OK ( 0.74 sec) ch2o_3.inp -6.465397793 OK ( 0.55 sec) ch2o_4.inp - OK ( 0.92 sec) ch2o_5.inp - OK ( 0.66 sec) ch2o_6.inp - OK ( 0.81 sec) ch2o_7.inp - OK ( 0.92 sec) ch2o_8.inp - OK ( 0.99 sec) ch2o_9.inp - OK ( 0.69 sec) si_kp.inp - OK ( 21.31 sec) si_kp_kpsym.inp:E_total -13.9258635 OK ( 2.61 sec) si_kp_kpsym.inp:N_special_kpoints 4 OK ( 2.61 sec) si_kp_kpsym.inp:M072 1.84212877e-16 OK ( 2.61 sec) si_kp_kpsym.inp:M031 26111.39423 OK ( 2.61 sec) si_kp_kpsym_atomdisp.inp:E_total -13.92586349 OK ( 2.38 sec) si_kp_kpsym_atomdisp.inp:N_special_kpoints 12 OK ( 2.38 sec) si_kp_spglib_backend.inp:E_total -13.9258635 OK ( 2.43 sec) si_kp_spglib_backend.inp:N_special_kpoints 4 OK ( 2.43 sec) si_kp_spglib_backend.inp:M072 1.84212877e-16 OK ( 2.43 sec) si_kp_spglib_backend.inp:M031 26111.39423 OK ( 2.43 sec) si_kp_spglib_reduction_atomdisp.inp:E_total -13.92586349 OK ( 2.79 sec) si_kp_spglib_reduction_atomdisp.inp:N_special_kpoints 12 OK ( 2.79 sec) si_kp_kpsym_debug_stress.inp:E_total -13.92597057 OK ( 8.82 sec) si_kp_kpsym_debug_stress.inp:N_special_kpoints 4 OK ( 8.82 sec) si_kp_kpsym_debug_stress.inp:M042 2.89026e-07 OK ( 8.82 sec) si_smear.inp - OK ( 5.85 sec) SiC_virial.inp - OK ( 2.13 sec) SiC-stress.inp 9.0541735e-05 OK ( 9.38 sec) Si_gfn0_1d_x_diag_debug.inp:DEBUG_stress_sum 1.390844e-06 OK ( 2.59 sec) Si_gfn0_1d_x_diag_debug.inp:DEBUG_periodic_stress_sum 1.84664e-07 OK ( 2.59 sec) Si_gfn0_1d_x_diag_debug.inp:DEBUG_force_sum 1.23e-06 OK ( 2.59 sec) Si_gfn0_1d_x_diag_debug.inp:N_special_kpoints 1 OK ( 2.59 sec) H2O_gfn0_mol_debug.inp:DEBUG_stress_sum 2.896e-09 OK ( 0.81 sec) H2O_gfn0_mol_debug.inp:DEBUG_force_sum 1e-08 OK ( 0.81 sec) H2O_gfn0_uks_mol_debug.inp:DEBUG_stress_sum 2.899e-09 OK ( 1.17 sec) H2O_gfn0_uks_mol_debug.inp:DEBUG_force_sum - OK ( 1.17 sec) H2O_gfn0_yz_kp_debug.inp:DEBUG_stress_sum 5.219172e-06 OK ( 1.13 sec) H2O_gfn0_yz_kp_debug.inp:DEBUG_periodic_stress_sum 3.87612e-06 OK ( 1.13 sec) H2O_gfn0_yz_kp_debug.inp:DEBUG_force_sum 2.4e-07 OK ( 1.13 sec) H2O_gfn0_yz_kp_debug.inp:N_special_kpoints 2 OK ( 1.13 sec) ch2o_eeq.inp -7.844987647 OK ( 0.54 sec) ch2o_eloc.inp - OK ( 0.74 sec) ch2o_eper.inp - OK ( 0.87 sec) ch2o_ls1.inp -6.465159721 OK ( 0.54 sec) ch2o_ls2.inp - OK ( 1.58 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/xTB/regtest-gfn0 (44 of 423) done in 125.52 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/xTB/regtest-gfn0-m4 S2.inp -6.461355444 OK ( 0.42 sec) S5.inp -16.27446853 OK ( 0.44 sec) SbCl6-.inp -29.94137833 OK ( 0.48 sec) SbF.inp -6.379006322 OK ( 0.50 sec) SbF3.inp -14.27170662 OK ( 0.47 sec) SbH3.inp -4.311311563 OK ( 0.47 sec) SbO2.inp -9.012729854 OK ( 0.44 sec) ScCl3.inp -14.14482158 OK ( 0.36 sec) ScF3.inp -12.9695743 OK ( 0.43 sec) ScH3.inp -3.007556259 OK ( 0.44 sec) ScO.inp -4.374475829 OK ( 0.45 sec) Se8.inp -26.18477064 OK ( 0.40 sec) SeH2.inp -4.339622909 OK ( 0.45 sec) SeO.inp -6.446075974 OK ( 0.45 sec) SeO2.inp -9.723109944 OK ( 0.42 sec) SF2.inp -10.90552871 OK ( 0.43 sec) SF4.inp -18.66519814 OK ( 0.42 sec) SF6.inp -26.38166868 OK ( 0.43 sec) SiCl4.inp -19.0830335 OK ( 0.45 sec) SiF4.inp -17.36211137 OK ( 0.47 sec) SiH4.inp -4.095031344 OK ( 0.50 sec) SiO2.inp -8.284352192 OK ( 0.45 sec) SiS2.inp -8.371990036 OK ( 0.47 sec) SnF3.inp -13.93960795 OK ( 0.44 sec) SnH4.inp -4.676043058 OK ( 0.48 sec) SnO.inp -5.572611669 OK ( 0.45 sec) SnO2.inp -8.759791868 OK ( 0.44 sec) SrF.inp -4.458069909 OK ( 0.48 sec) SrF2.inp -8.500002816 OK ( 0.48 sec) SrH2.inp -1.782507741 OK ( 0.44 sec) SrO.inp -3.941307304 OK ( 0.42 sec) SrS.inp -4.010532015 OK ( 0.40 sec) TaF.inp -5.709030875 OK ( 0.49 sec) TaF3.inp -13.60116457 OK ( 0.47 sec) TaO2F.inp -12.29335022 OK ( 0.43 sec) Tc2O7.inp -28.52672408 OK ( 0.49 sec) TcO.inp -5.891748033 OK ( 0.46 sec) TcO3F.inp -16.55213878 OK ( 0.42 sec) TeF3.inp -14.68730354 OK ( 0.47 sec) TeH2.inp -4.262667262 OK ( 0.45 sec) TeO.inp -6.30446823 OK ( 0.47 sec) TeO2.inp -9.559796494 OK ( 0.39 sec) TiCl4.inp -18.96727086 OK ( 0.50 sec) TiCO4.inp -23.06285992 OK ( 0.42 sec) TiF3.inp -13.48535363 OK ( 0.46 sec) TiF4.inp -17.50181446 OK ( 0.46 sec) TiH4.inp -4.039361046 OK ( 0.46 sec) TiO.inp -4.766038462 OK ( 0.49 sec) TiO2.inp -8.196609444 OK ( 0.43 sec) TiS2.inp -8.278087397 OK ( 0.42 sec) TlCl.inp -6.197776656 OK ( 0.41 sec) TlCl3.inp -14.73857272 OK ( 0.34 sec) TlH.inp -2.412520135 OK ( 0.50 sec) TlH3.inp -3.477675459 OK ( 0.48 sec) TlO.inp -5.05567113 OK ( 0.48 sec) VH5.inp -4.723625919 OK ( 0.44 sec) VO.inp -5.02348527 OK ( 0.44 sec) VOF3.inp -16.91659417 OK ( 0.47 sec) WCO6.inp -34.89602029 OK ( 0.47 sec) WF3.inp -14.2231714 OK ( 0.48 sec) WH.inp -2.875185233 OK ( 0.45 sec) WO.inp -5.716593969 OK ( 0.42 sec) WO2.inp -9.083343814 OK ( 0.49 sec) WO3.inp -12.47595054 OK ( 0.49 sec) XeF2.inp -11.66165246 OK ( 0.47 sec) XeF4.inp -19.41968132 OK ( 0.51 sec) XeOF4.inp -22.69838737 OK ( 0.46 sec) YF.inp -5.086907324 OK ( 0.45 sec) YF3.inp -12.98296312 OK ( 0.45 sec) YO.inp -4.448124159 OK ( 0.47 sec) ZnCl2.inp -9.468954219 OK ( 0.45 sec) ZnF2.inp -8.664635271 OK ( 0.51 sec) ZnH2.inp -2.045940206 OK ( 0.47 sec) ZnMe2.inp -8.387596065 OK ( 0.46 sec) ZrF.inp -5.413869626 OK ( 0.46 sec) ZrF3.inp -13.51472072 OK ( 0.45 sec) ZrO.inp -4.814646247 OK ( 0.41 sec) ZrO2.inp -8.204712147 OK ( 0.49 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/xTB/regtest-gfn0-m4 (45 of 423) done in 35.35 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-gpw-4 H2O-5.inp -17.14546536 OK ( 0.96 sec) H2O-6.inp -17.14603642 OK ( 0.55 sec) H2-geo-1.inp -0.5853180852 OK ( 0.59 sec) H2-geo-2.inp -1.123652437 OK ( 1.40 sec) H2-geo-3.inp -1.123645498 OK ( 1.34 sec) H2-geo-4.inp -1.091085736 OK ( 2.98 sec) H2-geo-5.inp -1.151548651 OK ( 6.09 sec) Cu.inp -64.51883503 OK ( 0.82 sec) H2O-debug-1.inp -8.120845918 OK ( 1.58 sec) H2O-debug-2.inp -16.00183627 OK ( 1.00 sec) H2O-debug-3.inp -15.74262975 OK ( 0.77 sec) H2O-debug-4.inp -15.74262975 OK ( 0.88 sec) H2O-debug-5.inp -0.5351298661 OK ( 2.77 sec) H2O-debug-6.inp -0.5351259941 OK ( 5.34 sec) H2O-debug-7.inp -34.0112205 OK ( 5.08 sec) H2O-debug-8.inp -0.4829712308 OK ( 2.78 sec) C2H4-meta.inp -14.34745108 OK ( 1.10 sec) test-pdb.inp -115.7799696 OK ( 1.68 sec) H2O+SC.inp - OK ( 1.25 sec) spin_restraint.inp -4.638751145 OK ( 2.52 sec) H2O-meta_g.inp -17.16168354 OK ( 2.22 sec) H2O-meta_hydro.inp -77.65379786 OK ( 1.99 sec) H2O-7.inp -17.14737299 OK ( 1.09 sec) H2O_wavelet_free.inp -16.59417145 OK ( 1.03 sec) H2O_wavelet_free2.inp -16.58217277 OK ( 1.10 sec) H2O_wavelet_XY.inp -16.58705135 OK ( 4.45 sec) H2O_wavelet_XZ.inp -16.58705135 OK ( 0.90 sec) H2O_wavelet_YZ.inp -16.58705135 OK ( 4.63 sec) NO2-EFG-1.inp 0.289520635 OK ( 0.87 sec) H2O-8.inp -16.99998002 OK ( 1.03 sec) H2O-9.inp -17.16151289 OK ( 3.88 sec) H.inp -0.4034550831 OK ( 0.84 sec) basis_none_1.inp -17.10979009 OK ( 4.11 sec) basis_none_2.inp -17.1109803 OK ( 1.57 sec) cell-1.inp -21.04955836 OK ( 0.63 sec) cell-2.inp -21.04965587 OK ( 0.70 sec) He3_multi_ddapc.inp -7.583748826 OK ( 1.80 sec) N.inp -9.739199222 OK ( 3.54 sec) N_notfixedMM.inp -9.739199222 OK ( 3.93 sec) h2o-otdiag.inp -17.09951347 OK ( 2.10 sec) h2o-diag.inp -16.10105776 OK ( 0.62 sec) h2o-diag-sub.inp -17.10796281 OK ( 0.85 sec) h2o-otdiag-lsd.inp -12.43939517 OK ( 2.11 sec) H2O-extpot.inp -17.14000272 OK ( 1.41 sec) H-extpot.inp 0.3675831492 OK ( 0.75 sec) H2O-analytic_vee.inp -17.16508983 OK ( 1.72 sec) H2O-read_cube.inp -17.16506959 OK ( 1.68 sec) 2H2O_meta_welltemp.inp -34.16302155 OK ( 1.62 sec) ND3_meta_welltemp.inp -11.80921592 OK ( 1.20 sec) H2O-gapw.inp -17.13880432 OK ( 1.40 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-gpw-4 (46 of 423) done in 97.26 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-pao-2 H2O_ref.inp -17.20270081 OK ( 1.05 sec) H2O_pao_exp.inp -17.20270083 OK ( 5.83 sec) H2O_pao_fock.inp -17.20270081 OK ( 12.17 sec) H2O_pao_rotinv.inp -17.20269213 OK ( 29.33 sec) H2O_pao_eq_prim.inp -17.20270083 OK ( 0.83 sec) H2O_pao_gth.inp -17.20268475 OK ( 12.63 sec) H2O_pao_equi.inp -17.20270084 OK ( 5.35 sec) H2O_pao_exp_cluster.inp -17.20270083 OK ( 1.01 sec) H2O_pao_exp_cluster_MD.inp -17.20257874 OK ( 11.67 sec) H2O_pao_exp_hybrid.inp -17.20270083 OK ( 2.69 sec) H2O_pao_fock_hybrid.inp -17.20270081 OK ( 3.92 sec) H2O_pao_rotinv_hybrid.inp -17.20269407 OK ( 11.12 sec) H2O_pao_gth_hybrid.inp -17.2026816 OK ( 1.97 sec) H2O_pao_equi_hybrid.inp -17.20270083 OK ( 2.70 sec) H2O_ref2.inp -17.20282238 OK ( 1.17 sec) H2O_pao_rotinv_restart.inp -17.20281135 OK ( 1.12 sec) H2O_pao_check_grad.inp - OK ( 6.70 sec) H2O_pao_mixing.inp -17.20469795 OK ( 7.09 sec) H2O_pao_minimal.inp -17.14003123 OK ( 1.22 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-pao-2 (47 of 423) done in 119.58 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/Fist/regtest-7-1 uo2_shell_nve.inp -118.5207986 OK ( 0.93 sec) uo2_shell_nve_r.inp -118.5271868 OK ( 1.05 sec) uo2_shell_nvt.inp -118.4916179 OK ( 1.12 sec) uo2_shell_nvt_res.inp -118.4522337 OK ( 1.43 sec) uo2_shell_nvt_res_2.inp -118.4563662 OK ( 1.38 sec) uo2_shell_npti_b.inp -118.4746018 OK ( 1.12 sec) uo2_shell_npti.inp -118.4799803 OK ( 1.09 sec) uo2_shell_npt300.inp -118.4805435 OK ( 1.29 sec) uo2_shell_npt_msd.inp -118.5007665 OK ( 0.57 sec) uo2_nvt-1.inp -14.81870643 OK ( 0.68 sec) uo2_nvt.inp -14.81239534 OK ( 0.62 sec) uo2_nvt_0.inp -0.400382176 OK ( 0.67 sec) uo2_nvt_1.inp -7.090952132 OK ( 0.46 sec) uo2_nvt_2.inp -7.086975166 OK ( 0.70 sec) uo2_nvt_3.inp -7.079331274 OK ( 0.73 sec) uo2_nvt_4.inp -7.083256549 OK ( 0.71 sec) uo2_shell_nvt_shnose.inp -118.4908395 OK ( 1.16 sec) uo2_shell_nvt_shnose_r.inp -118.4569796 OK ( 1.19 sec) uo2_shell_nvt_shnose_b.inp -118.4801594 OK ( 1.24 sec) uo2_shell_nvt_shnose_c.inp -118.4826098 OK ( 1.10 sec) uo2_shell_nvt_shnosemass.inp -118.4801594 OK ( 1.14 sec) uo2_shell_nvt_shnosemass_r.inp -118.4393371 OK ( 1.21 sec) uo2_shell_nve_shnose.inp -118.4865997 OK ( 1.34 sec) uo2_shell_nvt_tkind.inp -118.4916179 OK ( 1.06 sec) uo2_shell_nvt_tkind_1.inp -118.4916179 OK ( 1.11 sec) uo2_shell_nvt_shCSVR.inp -118.475372 OK ( 1.01 sec) uo2_shell_nvt_shCSVR_NOSE.inp -118.4908395 OK ( 1.15 sec) uo2_shell_nvt_shCSVR_R.inp -118.4341293 OK ( 1.11 sec) uo2_shell_npe_1.inp -118.5204831 OK ( 1.06 sec) uo2_shell_npe_2.inp -118.4831922 OK ( 1.26 sec) uo2_shell_npe_2res.inp -118.447611 OK ( 1.36 sec) uo2_shell_npe_3.inp -118.5126748 OK ( 1.19 sec) uo2_shell_npe_4.inp -118.5129457 OK ( 1.26 sec) uo2_shell_npe_5.inp -118.4817555 OK ( 1.21 sec) uo2_shell_npe_6.inp -118.4832738 OK ( 1.15 sec) uo2_shell_nve_vdt.inp -118.5287147 OK ( 1.83 sec) uo2_shell_nve_vdt_r.inp -118.5253194 OK ( 1.98 sec) uo2_shell_npt_vdt.inp -118.2649701 OK ( 2.03 sec) uo2_shell_npt_vdt_2.inp -117.9980803 OK ( 2.18 sec) uo2_shell_nve_dsc.inp -117.6743976 OK ( 1.50 sec) uo2_shell_npt_dsc.inp -118.0682365 OK ( 3.05 sec) uo2_shell_nve_zbl.inp -118.4823043 OK ( 1.65 sec) uo2_shell_nve_cascade.inp -118.4976939 OK ( 1.49 sec) UO2-4x4x4-core-forces.inp 6.864695e-12 OK ( 1.69 sec) UO2-4x4x4-core-shell-debug.inp 1.3787627e-05 OK ( 2.39 sec) UO2-4x4x4-shell-forces.inp 4.308997e-12 OK ( 1.56 sec) UO2-4x4x4-autofit.inp -948.2409502 OK ( 1.42 sec) UO2-2x2x2-conn_user.inp 1 OK ( 0.57 sec) UO2-2x2x2-conn_user_nvt.inp -77.45103639 OK ( 0.71 sec) UO2-2x2x2-coord-0.inp -77.46109647 OK ( 0.60 sec) UO2-2x2x2-coord-1.inp -77.46109647 OK ( 0.64 sec) UO2-2x2x2-coord-2.inp -77.46109647 OK ( 0.66 sec) UO2-2x2x2-coord-3.inp -77.46109647 OK ( 0.66 sec) UO2-2x2x2-coord-scaled-1.inp -77.46109648 OK ( 0.65 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/Fist/regtest-7-1 (48 of 423) done in 64.11 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-tddfpt-4 test01.inp:TDDFPT_Check_Energy 0.97637117 OK ( 2.50 sec) test01.inp:TDDFPT_Check_Osc_Strength 0.53186934 OK ( 2.50 sec) test02.inp:TDDFPT_Check_Energy 1.021322 OK ( 4.77 sec) test02.inp:TDDFPT_Check_Osc_Strength 0.53343196 OK ( 4.77 sec) test03.inp:TDDFPT_Check_Energy 1.021322 OK ( 5.04 sec) test03.inp:TDDFPT_Check_Osc_Strength 0.53343196 OK ( 5.04 sec) test04.inp:TDDFPT_Check_Energy 1.0264053 OK ( 5.70 sec) test04.inp:TDDFPT_Check_Osc_Strength 0.53056622 OK ( 5.70 sec) test05.inp:TDDFPT_Check_Energy 1.0197448 OK ( 8.00 sec) test05.inp:TDDFPT_Check_Osc_Strength 0.53306556 OK ( 8.00 sec) test06.inp:TDDFPT_Check_Energy 1.0217105 OK ( 8.72 sec) test06.inp:TDDFPT_Check_Osc_Strength 0.52845348 OK ( 8.72 sec) test07.inp:TDDFPT_Check_Energy 1.0179153 OK ( 5.28 sec) test07.inp:TDDFPT_Check_Osc_Strength 0.55939759 OK ( 5.28 sec) test08.inp:TDDFPT_Check_Energy 1.0311984 OK ( 6.05 sec) test08.inp:TDDFPT_Check_Osc_Strength 0.53475506 OK ( 6.05 sec) test09.inp:TDDFPT_Check_Energy 1.0137136 OK ( 5.95 sec) test09.inp:TDDFPT_Check_Osc_Strength 0.52916736 OK ( 5.95 sec) test10.inp:TDDFPT_Check_Energy 0.9970644 OK ( 4.58 sec) test10.inp:TDDFPT_Check_Osc_Strength 0.55025535 OK ( 4.58 sec) test11.inp:TDDFPT_Check_Energy 1.0554085 OK ( 6.52 sec) test11.inp:TDDFPT_Check_Osc_Strength 0.53703266 OK ( 6.52 sec) test12.inp:TDDFPT_Check_Energy 1.0505778 OK ( 5.22 sec) test12.inp:TDDFPT_Check_Osc_Strength 0.54042715 OK ( 5.22 sec) test13.inp:TDDFPT_Check_Energy 1.0554085 OK ( 4.59 sec) test13.inp:TDDFPT_Check_Osc_Strength 0.53703266 OK ( 4.59 sec) test14.inp:TDDFPT_Check_Energy 1.0505778 OK ( 3.54 sec) test14.inp:TDDFPT_Check_Osc_Strength 0.54042715 OK ( 3.54 sec) test15.inp:TDDFPT_Check_Energy 1.0923143 OK ( 7.37 sec) test15.inp:TDDFPT_Check_Osc_Strength 0.55908674 OK ( 7.37 sec) test16.inp:TDDFPT_Check_Energy 1.0636703 OK ( 5.69 sec) test16.inp:TDDFPT_Check_Osc_Strength 0.58252267 OK ( 5.69 sec) test17.inp:TDDFPT_Check_Energy 1.7066865 OK ( 3.80 sec) test17.inp:TDDFPT_Check_Osc_Strength 0.32934345 OK ( 3.80 sec) test18.inp:TDDFPT_Check_Energy 1.6966961 OK ( 4.21 sec) test18.inp:TDDFPT_Check_Osc_Strength 0.31946871 OK ( 4.21 sec) test19.inp:TDDFPT_Check_Energy 1.2103447 OK ( 4.78 sec) test19.inp:TDDFPT_Check_Osc_Strength 0.45307665 OK ( 4.78 sec) test20.inp:TDDFPT_Check_Energy 1.2098298 OK ( 3.90 sec) test20.inp:TDDFPT_Check_Osc_Strength 0.45704679 OK ( 3.90 sec) test21.inp:TDDFPT_Check_Energy 1.0552232 OK ( 7.43 sec) test21.inp:TDDFPT_Check_Osc_Strength 0.54227698 OK ( 7.43 sec) test22.inp:TDDFPT_Check_Energy 1.0913812 OK ( 7.28 sec) test22.inp:TDDFPT_Check_Osc_Strength 0.5837394 OK ( 7.28 sec) test23.inp:TDDFPT_Check_Energy 1.0929558 OK ( 6.33 sec) test23.inp:TDDFPT_Check_Osc_Strength 0.55800647 OK ( 6.33 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-tddfpt-4 (49 of 423) done in 254.47 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-debug-5 h2o_dip12.inp 0.1975508922 OK ( 4.51 sec) h2o_dip13.inp 0.1490383186 OK ( 4.83 sec) h2o_dip13b.inp 0.1516718316 OK ( 4.58 sec) h2o_dip13c.inp 0.1686271948 OK ( 4.95 sec) h2o_dip14.inp 0.8157458234 OK ( 4.43 sec) h2o_dip15.inp 0.1769969798 OK ( 3.56 sec) h2o_dip15b.inp 0.1532607085 OK ( 3.70 sec) h2o_dip16.inp 0.1571280933 OK ( 2.37 sec) h2o_dip16b.inp 0.1312796511 OK ( 4.77 sec) h2o_dip17.inp 0.1057790503 OK ( 3.73 sec) h2o_dip18.inp 0.1642328389 OK ( 3.08 sec) h2o_dip19.inp 0.1320112225 OK ( 5.01 sec) h2o_dip20.inp 0.2606203972 OK ( 2.14 sec) h2o_dip21.inp 0.176823912 OK ( 2.11 sec) h2o_dip22.inp 0.1352091642 OK ( 3.49 sec) h2o_dip23.inp 0.2926687791 OK ( 2.27 sec) h2o_dip24.inp 0.1434277937 OK ( 3.45 sec) h2o_dip25.inp 0.1490383186 OK ( 2.02 sec) h2o_dip26.inp 0.8571829439 OK ( 6.35 sec) h2o_dip27.inp 0.8535842331 OK ( 5.80 sec) h2o_dip28.inp 0.8448106301 OK ( 6.62 sec) h2o_dip32.inp 0.7482232589 OK ( 4.72 sec) h2o_dip35.inp 0.1522249946 OK ( 5.71 sec) h2o_dip36.inp 0.1522250782 OK ( 4.90 sec) h2o_dip37.inp 0.1477315733 OK ( 8.15 sec) h2o_dip38.inp -0.1578915708 OK ( 18.80 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-debug-5 (50 of 423) done in 126.04 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/DFTB/regtest-scc-spglib c_kp1_kpsym.inp:E_total -13.76936385 OK ( 1.25 sec) c_kp1_kpsym.inp:N_special_kpoints 4 OK ( 1.25 sec) c_kp1_spglib_backend.inp:E_total -13.76936385 OK ( 1.21 sec) c_kp1_spglib_backend.inp:N_special_kpoints 4 OK ( 1.21 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/DFTB/regtest-scc-spglib (51 of 423) done in 4.94 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-debug-7 ch2o_gapw_t1.inp 48.32217358 OK ( 5.19 sec) ch2o_gapw_t2.inp 52.30346377 OK ( 6.95 sec) ch2o_gapw_t3.inp 51.40199092 OK ( 10.19 sec) ch2o_gapw_t4.inp 50.96235797 OK ( 10.40 sec) h2o_gapw_t5.inp 10.73255914 OK ( 4.60 sec) h2o_gapw_t6.inp 15.47954145 OK ( 5.85 sec) h2o_gapw_t7.inp 9.9903399 OK ( 12.16 sec) ch2o_gapw_xc_t1.inp 53.13445204 OK ( 4.48 sec) ch2o_gapw_xc_t2.inp 52.29886983 OK ( 7.54 sec) ch2o_gapw_xc_t3.inp 51.39783083 OK ( 12.19 sec) ch2o_gapw_xc_t4.inp 50.95886486 OK ( 10.53 sec) h2o_gapw_xc_t5.inp 10.80043069 OK ( 4.52 sec) h2o_gapw_xc_t6.inp 9.937815356 OK ( 11.28 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-debug-7 (52 of 423) done in 105.88 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-tddfpt-force-3 h2o_f21.inp -17.18917903 OK ( 7.61 sec) h2o_f22.inp -17.20665852 OK ( 8.15 sec) h2o_f23.inp -16.71305486 OK ( 8.81 sec) h2o_f24.inp -17.20659625 OK ( 10.65 sec) h2o_f26.inp -16.75786294 OK ( 12.68 sec) h2o_f27.inp -16.75663935 OK ( 9.61 sec) h2o_f28.inp -16.74272726 OK ( 12.26 sec) h2o_f29.inp -17.20900691 OK ( 9.60 sec) h2o_f30.inp -17.20340628 OK ( 10.05 sec) h2o_f31.inp -17.21362922 OK ( 11.07 sec) h2o_f32.inp -17.21067863 OK ( 9.34 sec) h2o_f33.inp -16.75717078 OK ( 14.60 sec) h2o_f34.inp -16.75710416 OK ( 14.14 sec) h2o_f35.inp -16.75717078 OK ( 13.92 sec) h2o_f36.inp -16.6827279 OK ( 11.37 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-tddfpt-force-3 (53 of 423) done in 163.87 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-hfx H2O-hfx-1.inp -75.88215405 OK ( 1.43 sec) H2O-hfx-2.inp -75.88215405 OK ( 1.61 sec) H2O-hfx-3.inp -75.9481666 OK ( 1.61 sec) CH-hfx-md.inp -38.26470346 OK ( 3.53 sec) CH-hfx-md-2.inp -38.26470346 OK ( 3.76 sec) H2O_pw.inp -3.790936332 OK ( 2.77 sec) H2O_pw_a.inp -3.859607725 OK ( 2.70 sec) H2O_pw_b.inp -1.922514227 OK ( 2.53 sec) 4H2O-disk.inp -303.0074786 OK ( 6.47 sec) 4H2O-mix-disk-ram.inp -303.0074786 OK ( 6.50 sec) 4H2O-mix-disk-ram-on-the-fly.inp -303.0074786 OK ( 15.02 sec) H2-hfx-rtp.inp -0.7669353208 OK ( 2.02 sec) H2-hfx-emd.inp -0.7669356591 OK ( 3.27 sec) H2O-hfx-emd.inp -16.87592804 OK ( 9.44 sec) H2O-hfx-emd-restart.inp -16.87592804 OK ( 6.25 sec) H2O-hfx-emd-ngs.inp -15.85810933 OK ( 6.14 sec) H2O-hfx-atprop.inp -16.95511513 OK ( 1.49 sec) H2O-hfx-ls-emd.inp -16.83980279 OK ( 6.97 sec) H2O-hfx-ls-rtp.inp -16.83980778 OK ( 3.35 sec) H2O-hfx-ls-rtp-bch.inp -16.83980778 OK ( 3.22 sec) H2O-hfx-ls-emd-bch.inp -16.8398024 OK ( 5.72 sec) H2O-hfx-ls-emd-ngs.inp -16.78607911 OK ( 7.54 sec) H2-full.inp -8.522369091 OK ( 3.25 sec) H2-ADMM-full.inp -8.855712553 OK ( 3.68 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-hfx (54 of 423) done in 110.28 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/Fist/regtest-opt geo_opt_bfgs.inp -35.28242207 OK ( 0.64 sec) geo_opt_cg_2pnt.inp -35.28242212 OK ( 0.67 sec) geo_opt_cg_fit.inp -35.28242213 OK ( 0.92 sec) geo_opt_cg_gold.inp -35.28242213 OK ( 0.83 sec) geo_opt_lbfgs.inp -35.28242213 OK ( 0.60 sec) cell_opt_direct_bfgs.inp -35.64408421 OK ( 0.82 sec) cell_opt_direct_cg_2pnt.inp -35.64408421 OK ( 0.96 sec) cell_opt_direct_cg_gold.inp -35.6440842 OK ( 1.76 sec) cell_opt_direct_lbfgs.inp -35.6440842 OK ( 0.71 sec) cs_geo_opt_bfgs.inp -34.16577569 OK ( 0.72 sec) cs_geo_opt_cg_2pnt.inp -34.16577586 OK ( 0.70 sec) cs_geo_opt_cg_fit.inp -34.16577584 OK ( 1.06 sec) cs_geo_opt_cg_gold.inp -34.16577584 OK ( 1.02 sec) cs_geo_opt_lbfgs.inp -34.16577567 OK ( 0.42 sec) cs_cell_opt_direct_bfgs.inp -34.18739587 OK ( 0.58 sec) cs_cell_opt_direct_cg_2pnt.inp -34.18739587 OK ( 0.79 sec) cs_cell_opt_direct_cg_gold.inp -34.18739587 OK ( 1.65 sec) cs_cell_opt_direct_lbfgs.inp -34.18739587 OK ( 0.62 sec) mc_cs_geo_opt_lbfgs.inp -136.6631049 OK ( 0.68 sec) cell_sym_cubic.inp -129.1224791 OK ( 1.69 sec) cell_sym_hexagonal_gamma_120.inp -129.0520653 OK ( 1.78 sec) cell_sym_hexagonal_gamma_60.inp -129.0520653 OK ( 1.97 sec) cell_sym_hexagonal.inp -129.0520653 OK ( 2.01 sec) cell_sym_monoclinic.inp -129.2863703 OK ( 2.01 sec) cell_sym_monoclinic_gamma_ab.inp -129.2369267 OK ( 1.86 sec) cell_sym_none.inp -129.2863704 OK ( 1.87 sec) cell_sym_orthorhombic.inp -129.2863695 OK ( 1.73 sec) cell_sym_rhombohedral.inp -129.0343711 OK ( 1.66 sec) cell_sym_tetragonal_ab.inp -129.2369245 OK ( 1.70 sec) cell_sym_tetragonal_ac.inp -129.2219513 OK ( 1.61 sec) cell_sym_tetragonal_bc.inp -129.1231861 OK ( 1.62 sec) cell_sym_tetragonal.inp -129.2369245 OK ( 1.55 sec) cell_sym_triclinic.inp -129.2863704 OK ( 1.98 sec) cell_opt_constraint_none.inp -1210.562919 OK ( 4.13 sec) cell_opt_constraint_xy.inp -1210.460826 OK ( 4.24 sec) cell_opt_constraint_z.inp -1210.524637 OK ( 3.58 sec) cell_opt_keep_volume.inp -16.1363383 OK ( 1.30 sec) cell_opt_keep_volume_symmetry.inp -16.1363383 OK ( 1.40 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/Fist/regtest-opt (55 of 423) done in 55.79 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-gpw-3 H+.inp 0.01842623371 OK ( 0.66 sec) H+.TI.inp 0.01842623371 OK ( 0.82 sec) He2H-.inp -0.6421958419 OK ( 0.67 sec) H+-bloechl.inp 0.01842328533 OK ( 0.59 sec) He2H-bloechl-md.inp -0.5385580772 OK ( 0.78 sec) He2H-bloechl.inp -0.3399844872 OK ( 0.62 sec) H2O-bloechl.inp -17.15579834 OK ( 1.62 sec) H2O-bloechl-Spl.inp -17.15578543 OK ( 1.71 sec) H2O-bloechl-force-ortho.inp - OK ( 2.27 sec) H2O-bloechl-force-nonortho.inp - OK ( 2.36 sec) H2O-bloechl-nonortho.inp - OK ( 1.55 sec) H2O-bloechl-restraint.inp -17.14839328 OK ( 2.07 sec) CN.inp 0.751382 OK ( 0.67 sec) rsgrid-dist-1.inp -1.71460241 OK ( 1.62 sec) 2H2O_bsse.inp -0.000221 OK ( 1.10 sec) 2H2O_bsse_r.inp -0.000221 OK ( 0.88 sec) 3H2O_bsse.inp -1.271011 OK ( 1.83 sec) 3H2O_bsse_multi_LIST.inp -1.271011 OK ( 1.76 sec) OH-H2O-bsse.inp -0.112213 OK ( 3.77 sec) H2O-langevin-1.inp -17.14549194 OK ( 0.87 sec) H2O-langevin-2.inp -17.14566019 OK ( 0.82 sec) H2O-ref-1.inp -17.14023455 OK ( 0.97 sec) H2O-ref-2.inp -17.14023456 OK ( 0.76 sec) H2O-ata.inp -17.14619645 OK ( 0.87 sec) CN-lowdin.inp 1 OK ( 0.63 sec) H-ROKS.inp -0.4743734409 OK ( 0.72 sec) N-ROKS.inp -9.728618982 OK ( 0.81 sec) O2-ROKS.inp -31.8628925 OK ( 1.66 sec) H+solv1.inp -0.1046040392 OK ( 1.37 sec) H2O-solv.inp -14.76967242 OK ( 1.44 sec) H2O-solv2.inp -14.76967242 OK ( 1.50 sec) H2O-xc_none.inp -13.34544294 OK ( 1.09 sec) dynamics.inp -15.53408184 OK ( 0.61 sec) CH3OH.inp - OK ( 0.67 sec) rsgrid-dist-2.inp -17.15213125 OK ( 1.17 sec) rsgrid-dist-3.inp -16.167039 OK ( 1.49 sec) dynamics-2.inp -17.19699428 OK ( 1.32 sec) ghost_overlap.inp -17.10554013 OK ( 1.27 sec) ghost_overlap_vdw.inp -17.1056153 OK ( 1.20 sec) NO2-mulliken.inp 1 OK ( 1.40 sec) NO2-lowdin.inp 1 OK ( 1.44 sec) NO2-lowdin-kp.inp 1 OK ( 1.85 sec) O2-UKS-GPW-relax_multip.inp -31.8650921 OK ( 0.78 sec) H2O-UKS-GPW-relax_multip.inp -17.15478069 OK ( 2.88 sec) O2-UKS-OTdiag-relax_multip.inp -31.8650921 OK ( 8.94 sec) CeO2.inp -64.41562845 OK ( 1.52 sec) O2-UKS-mixing.inp -31.86541677 OK ( 0.86 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-gpw-3 (56 of 423) done in 68.27 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-rtp-5 H2O-dens-pulse-1.inp -17.16754063 OK ( 1.54 sec) H2O-dens-pulse-2.inp -17.17094396 OK ( 1.49 sec) H2O-dens-pulse-3.inp -17.17097877 OK ( 1.56 sec) H2O-dens-pulse-4.inp -17.17778822 OK ( 1.51 sec) H2O-dens-pulse-5.inp -17.16699565 OK ( 1.54 sec) H2O-uks-dens-pulse-1.inp -17.16754063 OK ( 2.53 sec) H2O-uks-dens-pulse-2.inp -17.17094397 OK ( 2.40 sec) H2O-uks-dens-pulse-3.inp -17.17097877 OK ( 2.47 sec) H2O-uks-dens-pulse-4.inp -17.17778822 OK ( 2.28 sec) H2O-uks-dens-pulse-5.inp -17.16699568 OK ( 2.42 sec) H2O-charged-dens-pulse-1.inp -16.80277137 OK ( 2.83 sec) H2O-charged-dens-pulse-2.inp -16.80344506 OK ( 2.88 sec) H2O-charged-dens-pulse-3.inp -16.80402085 OK ( 2.75 sec) H2O-charged-dens-pulse-4.inp -16.81031776 OK ( 2.61 sec) H2O-charged-dens-pulse-5.inp -16.80215385 OK ( 2.54 sec) H2O-wfn-mix-dens-pulse-1.inp -16.80397943 OK ( 9.71 sec) H2O-mom-dens-pulse-1.inp -16.77310344 OK ( 5.87 sec) H2O-periodic-dens-pulse-1.inp -17.17071489 OK ( 2.96 sec) H2O-periodic-dens-pulse-2.inp -17.16724674 OK ( 3.02 sec) si8-smearing-rtp-dens.inp -31.02204084 OK ( 20.21 sec) si8-smearing-rtp-dens-pulse-1.inp -30.97736204 OK ( 19.50 sec) H2O-dens-restart.inp -17.17842705 OK ( 0.95 sec) H2O-uks-dens-restart.inp -17.17842705 OK ( 1.27 sec) H2O-charged-dens-restart.inp -16.81087707 OK ( 1.31 sec) H2O-periodic-dens-restart.inp -17.17819966 OK ( 1.51 sec) si8-smearing-rtp-dens-restart.inp -31.00986804 OK ( 8.86 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-rtp-5 (57 of 423) done in 108.50 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-as-1 h2_gapw_2-2.inp:E_total -1.127034819 OK ( 2.15 sec) h2_gapw_2-2.inp:M092 4.08763868 OK ( 2.15 sec) h2_gapw_2-3.inp:E_total -1.127034819 OK ( 2.36 sec) h2_gapw_2-3.inp:M092 6.34131299 OK ( 2.36 sec) h2_gapw_2-4.inp:E_total -1.127034819 OK ( 2.51 sec) h2_gapw_2-4.inp:M092 10.57998079 OK ( 2.51 sec) h2_gapw_pp_2-2.inp:E_total -1.126093432 OK ( 2.31 sec) h2_gapw_pp_2-2.inp:M092 4.08440576 OK ( 2.31 sec) h2_gapw_pp_2-3.inp:E_total -1.126093432 OK ( 2.28 sec) h2_gapw_pp_2-3.inp:M092 6.33491632 OK ( 2.28 sec) h2_gapw_pp_2-4.inp:E_total -1.126093432 OK ( 2.50 sec) h2_gapw_pp_2-4.inp:M092 10.58498318 OK ( 2.50 sec) h2_gpw_pp_2-2.inp:E_total -1.12622646 OK ( 1.99 sec) h2_gpw_pp_2-2.inp:M092 4.08481738 OK ( 1.99 sec) h2_gpw_pp_2-3.inp:E_total -1.12622646 OK ( 2.13 sec) h2_gpw_pp_2-3.inp:M092 6.33543946 OK ( 2.13 sec) h2_gpw_pp_2-4.inp:E_total -1.12622646 OK ( 2.40 sec) h2_gpw_pp_2-4.inp:M092 10.58533205 OK ( 2.40 sec) h2o_gapw_2-2.inp:E_total -76.01197041 OK ( 2.81 sec) h2o_gapw_2-2.inp:M092 77.48403318 OK ( 2.81 sec) h2o_gpw_pade_gamma_kpoints.inp:E_total -17.15466408 OK ( 1.87 sec) h2o_gpw_pade_gamma_kpoints.inp:M092 28.21163259 OK ( 1.87 sec) ch2_gapw_2-3.inp:E_total -38.91914381 OK ( 3.85 sec) ch2_gapw_2-3.inp:M092 50.38752327 OK ( 3.85 sec) ch2_gapw_pp_2-3.inp:E_total -6.516462275 OK ( 4.10 sec) ch2_gapw_pp_2-3.inp:M092 17.95445523 OK ( 4.10 sec) ch2_gpw_pp_2-3.inp:E_total -6.516829326 OK ( 3.70 sec) ch2_gpw_pp_2-3.inp:M092 17.9551329 OK ( 3.70 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-as-1 (58 of 423) done in 73.91 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-tddfpt-force-gapw h2o_f01.inp:TDDFPT_Check_Energy 0.13835636 OK ( 5.08 sec) h2o_f01.inp:TDDFPT_Check_Osc_Strength 0.038399016 OK ( 5.08 sec) h2o_f01_coulomb_only.inp:TDDFPT_Check_Energy 1.0112785 OK ( 1.87 sec) h2o_f01_coulomb_only.inp:TDDFPT_Check_Osc_Strength 0.50299789 OK ( 1.87 sec) h2o_f01_pbe_gapwxc.inp:TDDFPT_Check_Energy 0.13836098 OK ( 4.07 sec) h2o_f01_pbe_gapwxc.inp:TDDFPT_Check_Osc_Strength 0.03835623 OK ( 4.07 sec) h2o_f01_pbe.inp:TDDFPT_Check_Energy 0.14114963 OK ( 7.80 sec) h2o_f01_pbe.inp:TDDFPT_Check_Osc_Strength 0.037230401 OK ( 7.80 sec) h2o_f02_coulomb_only.inp:TDDFPT_Check_Energy 0.2020913 OK ( 3.47 sec) h2o_f02_coulomb_only.inp:TDDFPT_Check_Osc_Strength 0.23119518 OK ( 3.47 sec) h2o_t01.inp - OK ( 5.72 sec) h2o_t02.inp - OK ( 9.21 sec) h2o_t03.inp - OK ( 11.19 sec) h2o_t04.inp - OK ( 10.99 sec) h2o_t05.inp - OK ( 9.84 sec) h2o_t06.inp - OK ( 9.26 sec) h2o_t07.inp - OK ( 12.70 sec) h2o_t08.inp - OK ( 14.78 sec) h2o_t09.inp - OK ( 7.95 sec) h2o_t10.inp - OK ( 9.62 sec) h2o_t11.inp - OK ( 10.83 sec) h2o_t12.inp - OK ( 11.91 sec) bnt1.inp - OK ( 6.29 sec) bnt2.inp - OK ( 7.89 sec) bnt3.inp - OK ( 6.45 sec) ft1.inp - OK ( 11.95 sec) ft2.inp - OK ( 10.76 sec) ft3.inp - OK ( 13.63 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-tddfpt-force-gapw (59 of 423) done in 225.57 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-tddfpt-force h2o_f01.inp -16.9707221 OK ( 10.00 sec) h2o_f02.inp -17.00582466 OK ( 7.33 sec) h2o_f03.inp -17.00548875 OK ( 8.56 sec) h2o_f04.inp -17.10679698 OK ( 8.21 sec) h2o_f05.inp -17.09136193 OK ( 10.18 sec) h2o_f06.inp -16.55487975 OK ( 5.71 sec) h2o_f07.inp -17.00806156 OK ( 6.96 sec) h2o_f08.inp -17.12526296 OK ( 6.03 sec) h2o_f09.inp -17.21975281 OK ( 7.59 sec) h2o_f10.inp -17.0295482 OK ( 8.52 sec) h2o_f10b.inp -17.08503046 OK ( 11.79 sec) h2o_tddfpt_newtonx.inp -17.22207884 OK ( 9.78 sec) h2o_statefollow.inp -17.23201552 OK ( 7.55 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-tddfpt-force (60 of 423) done in 108.19 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-gpw-1 Ar.inp -21.04944231 OK ( 0.73 sec) NO2_lsd.inp -41.80953287 OK ( 1.35 sec) Ar-2.inp -21.04944231 OK ( 0.81 sec) Ar-3.inp -21.04610872 OK ( 0.72 sec) Ar-4.inp -21.0235417 OK ( 0.96 sec) Ar-5.inp -20.99356123 OK ( 0.72 sec) pyridine.inp -57.88808977 OK ( 1.32 sec) Ar-12.inp -20.98454527 OK ( 0.56 sec) Ar-6.inp -63.10192148 OK ( 0.73 sec) Ar-7.inp -63.10192148 OK ( 0.68 sec) Ar-8.inp -63.10192148 OK ( 0.66 sec) Ar-9.inp -63.29915444 OK ( 0.83 sec) Ar-10.inp -63.29916456 OK ( 0.80 sec) Ar-11.inp -63.29916456 OK ( 0.76 sec) Ar-13.inp -21.1988777 OK ( 1.34 sec) K2.inp -0.3765297932 OK ( 0.90 sec) H2.inp -1.06345575 OK ( 0.51 sec) H2O-geoopt.inp -17.15265559 OK ( 1.09 sec) H2O-fixed.inp -17.15247383 OK ( 1.14 sec) h2o_dip_berry.inp 2.916463 OK ( 0.66 sec) h2o_dip_iso.inp 2.8853975 OK ( 0.70 sec) H2-inpp.inp - OK ( 0.53 sec) vdW_PP_GRIMME.inp -0.002910714182 OK ( 0.71 sec) core_pp_1.inp -17.06757317 OK ( 0.59 sec) core_pp_2.inp -16.52445511 OK ( 0.69 sec) vdW_PP_GRIMME_p1.inp -0.001365184193 OK ( 0.47 sec) vdW_PP_GRIMME_p2.inp -0.03685997321 OK ( 0.74 sec) Ar-fine-1.inp -21.10344502 OK ( 0.62 sec) H2O-none.inp -17.64549062 OK ( 0.58 sec) H2O-noheader.inp -17.64549062 OK ( 0.52 sec) h4.t1.inp -2.092710011 OK ( 0.66 sec) h4.t2.inp -1.169085773 OK ( 0.65 sec) h4.t3.inp -2.027288092 OK ( 0.64 sec) h4.t4.inp 2.205453342 OK ( 0.62 sec) h4.t5.inp -2.092710011 OK ( 0.65 sec) h2.t1.inp -1.136675562 OK ( 2.27 sec) h2.t2.inp -1.136675562 OK ( 2.50 sec) Li2-0-SCF-PBE.inp -3.497947795 OK ( 9.12 sec) Li2-1-nSCF-EV.inp -3.564447116 OK ( 0.83 sec) Li2-2-nSCF-EV93.inp -3.888849127 OK ( 0.82 sec) Li2-3-nSCF-EV93.inp 0.05449668078 OK ( 0.83 sec) Li2-4-nSCF-EV93.inp -0.1289939049 OK ( 0.78 sec) Ne_debug.inp -34.3345711 OK ( 1.51 sec) ghost_md.inp - OK ( 1.36 sec) hf.inp -19.51410572 OK ( 0.56 sec) He_PBE.inp -1.143985245 OK ( 0.86 sec) h2q.inp -0.7616221059 OK ( 0.52 sec) moldip_voronoi.inp -41.88176215 OK ( 2.09 sec) h2test.inp -1.065313988 OK ( 4.12 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-gpw-1 (61 of 423) done in 54.84 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-ec H2_H2O-xcLLP_ec.inp -18.13238101 OK ( 1.04 sec) H2_H2O_ec.inp -18.46410863 OK ( 1.95 sec) H2_H2O_ecprim.inp -18.40710254 OK ( 1.40 sec) 2H2O_ecmao.inp -34.08394573 OK ( 4.29 sec) 2H2O_ecmao2.inp -34.45746067 OK ( 2.98 sec) HF_ec_dipole.inp -24.89170604 OK ( 2.64 sec) HF_ec_voronoi.inp -24.89170604 OK ( 2.86 sec) HF2_ec_voronoi.inp -49.78971617 OK ( 3.15 sec) HF_ec_field.inp -24.8908706 OK ( 2.73 sec) H2O_ec_trs4.inp -17.29685308 OK ( 1.19 sec) N2_ec_tc2.inp -19.81476214 OK ( 1.43 sec) H2O_ec_sign.inp -17.29685367 OK ( 1.13 sec) H2O_ec_otdiag_gs.inp -17.21553387 OK ( 1.17 sec) H2O_ec_otdiag_atomic.inp -17.26295379 OK ( 1.29 sec) N2_ec.inp -19.90884525 OK ( 1.67 sec) H2O_ec.inp -17.26295379 OK ( 1.53 sec) H2_H2O_KSKGeH_AO_grad.inp 0.0199131019 OK ( 3.50 sec) H2_H2O_KSKGeH_MO_grad.inp 0.0206692911 OK ( 2.78 sec) H2_H2O_LSKGaH_AO_grad.inp 0.242538266 OK ( 0.92 sec) H2_H2O_LSKGaH_MO_grad.inp 0.242562167 OK ( 0.83 sec) H2_H2O_KSKGeH_AO_an.inp 1950429.852 OK ( 1.79 sec) H2_H2O_KSKGeH_MO_an.inp -9061.007755 OK ( 5.62 sec) H2_H2O_LSKGaH_AO_an.inp 1490079.964 OK ( 1.48 sec) H2_H2O_LSKGaH_MO_an.inp 1491078.341 OK ( 1.26 sec) H2O_KSH_MO_an.inp 450118.1373 OK ( 0.54 sec) H2O_KSH_AO_numdiag.inp -24184.97821 OK ( 1.76 sec) N2_ec-hfx.inp -19.81584357 OK ( 2.48 sec) N2_ec-hfx-admm.inp -19.84341749 OK ( 4.08 sec) harris.inp - OK ( 2.00 sec) EXT1.inp - OK ( 1.78 sec) EXT2.inp 1.12631842 OK ( 2.12 sec) EXT3.inp - OK ( 3.70 sec) EXT4.inp - OK ( 4.12 sec) EXT5.inp - OK ( 4.97 sec) EXT6.inp - OK ( 7.18 sec) EXTerror.inp - OK ( 5.09 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-ec (62 of 423) done in 90.45 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-debug-6 h2o_check1.inp 0.9089276367 OK ( 2.52 sec) h2o_check2.inp 5.8e-07 OK ( 3.80 sec) h2o_dip40.inp - OK ( 7.20 sec) h2o_dip41.inp - OK ( 6.73 sec) h2o_dip42.inp - OK ( 6.42 sec) h2o_dip43.inp - OK ( 11.04 sec) ch2o_dip44.inp - OK ( 5.54 sec) ch2o_dip45.inp - OK ( 5.87 sec) ch2o_dip46.inp - OK ( 16.25 sec) ch2o_dip47.inp - OK ( 9.76 sec) h2o_xc_dip40.inp - OK ( 6.11 sec) h2o_xc_dip41.inp - OK ( 6.45 sec) h2o_xc_dip42.inp - OK ( 7.26 sec) h2o_xc_dip43.inp - OK ( 11.39 sec) ch2o_xc_dip44.inp - OK ( 6.63 sec) ch2o_xc_dip45.inp - OK ( 9.11 sec) ch2o_xc_dip46.inp - OK ( 14.57 sec) ch2o_xc_dip47.inp - OK ( 9.63 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-debug-6 (63 of 423) done in 146.27 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/Fist/regtest-12 water_3_dist_2.inp -0.000146090953 OK ( 0.71 sec) water_3_dist_3.inp 0.001256719512 OK ( 0.70 sec) water32_hbonds_3.inp -0.01539837161 OK ( 0.50 sec) water32_hbonds_4.inp -0.03060673736 OK ( 0.44 sec) water_massive.inp -6.436711309 OK ( 3.97 sec) water_3_dist_startC.inp -0.0001451899739 OK ( 0.73 sec) acn-3.inp - OK ( 1.32 sec) H2O-fixd-rest.inp 0.002703398955 OK ( 0.52 sec) H2O-fixd-rest-2.inp 0.001136167678 OK ( 0.47 sec) H2O-restraint_1.inp 0.003024104397 OK ( 0.48 sec) H2O-restraint_2.inp 0.005490277321 OK ( 0.56 sec) ethene_colv3.inp 0.004442206606 OK ( 0.90 sec) nh3_4x6_fixd.inp -0.6144864768 OK ( 0.84 sec) water_3_g3x3_fxd.inp -0.0001516805424 OK ( 0.65 sec) test_pair.inp -0.138093944 OK ( 0.47 sec) test_ub1.inp 3.217393655 OK ( 0.43 sec) test_ub2.inp 2.58076086 OK ( 0.45 sec) mfi.inp 0.4338551681 OK ( 1.25 sec) water_3_dist_inter.inp 0.003135908313 OK ( 0.84 sec) water_3_dist_inter2.inp -0.0001504164311 OK ( 0.72 sec) water_3_dist_mix.inp 0.002370362958 OK ( 0.79 sec) H2O-constr_1_ext.inp -2.152502332e-05 OK ( 0.60 sec) H2O-restraint_1_ext.inp 0.003024104397 OK ( 0.53 sec) nh3_4x6_ext.inp -0.448911309 OK ( 0.77 sec) nh3_r4x6_ext.inp -0.4483195094 OK ( 0.74 sec) water_3_g3x3_ext.inp 0.003856618103 OK ( 0.56 sec) water_3_rg3x3_ext.inp 0.001134477568 OK ( 0.64 sec) H2OFe-5_75-3.inp -4.684421864 OK ( 2.83 sec) H2OFe-5_75-4.inp -4.637099051 OK ( 2.89 sec) H2OFe-5_75-5.inp -4.637099051 OK ( 2.87 sec) H2OFe-5_75-6.inp -4.841202702 OK ( 2.75 sec) H2OFe-5_75-7.inp -5.065014024 OK ( 2.77 sec) water_3_dist_2_restr.inp 0.0007059662041 OK ( 0.71 sec) interface.inp -0.5822429949 OK ( 0.47 sec) interface-2.inp - OK ( 0.41 sec) mfi_geo.inp 0.1229559807 OK ( 0.91 sec) mfi_geo2.inp 0.0119785072 OK ( 1.21 sec) mfi_geo2_extxyz.inp 0.0119785072 OK ( 1.29 sec) mfi_geo3.inp 3.9863e-06 OK ( 1.40 sec) nh3_fixd_x.inp -0.5519559553 OK ( 0.88 sec) nh3_fixd_xy.inp -0.5582159025 OK ( 1.03 sec) nh3_fixd_y.inp -0.5467659097 OK ( 1.02 sec) nh3_fixd_z.inp -0.5588738068 OK ( 0.73 sec) argon_opt_cell.inp -0.1916266492 OK ( 0.55 sec) argon_opt_cell_ks.inp -0.1707331928 OK ( 0.50 sec) Si_tersoff.inp -4.928064511 OK ( 0.48 sec) nptf_ortho.inp -1.680093652 OK ( 0.83 sec) nptf_ortho_screen.inp -1.680870801 OK ( 0.77 sec) bonded-1.inp 0.00163326996 OK ( 0.66 sec) bonded-2.inp -0.3217066708 OK ( 0.61 sec) ch4legendre.inp 0.0003377303299 OK ( 0.48 sec) bonded-3.inp 0.00168535489 OK ( 0.60 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/Fist/regtest-12 (64 of 423) done in 51.19 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/xTB/regtest-gfn1-d ch2o_t01.inp - OK ( 0.66 sec) ch2o_t02.inp - OK ( 0.65 sec) ch2o_t03.inp - OK ( 1.26 sec) ch2o_t04.inp - OK ( 0.68 sec) ch2o_t05.inp - OK ( 0.72 sec) ch2o_t06.inp - OK ( 1.20 sec) ch2o_t07.inp - OK ( 0.94 sec) ch2o_t08.inp - OK ( 1.02 sec) ch2o_cn_stress.inp - OK ( 0.92 sec) H2O_gfn1_mol_debug.inp:DEBUG_stress_sum 5.151e-09 OK ( 1.86 sec) H2O_gfn1_mol_debug.inp:DEBUG_force_sum - OK ( 1.86 sec) H2O_gfn1_uks_mol_debug.inp:DEBUG_stress_sum 7.481e-09 OK ( 2.72 sec) H2O_gfn1_uks_mol_debug.inp:DEBUG_force_sum - OK ( 2.72 sec) H2O_gfn1_x_kp_debug.inp:DEBUG_stress_sum 9.63e-10 OK ( 3.43 sec) H2O_gfn1_x_kp_debug.inp:DEBUG_periodic_stress_sum 1e-11 OK ( 3.43 sec) H2O_gfn1_x_kp_debug.inp:DEBUG_force_sum 1e-08 OK ( 3.43 sec) H2O_gfn1_x_kp_debug.inp:N_special_kpoints 1 OK ( 3.43 sec) H2O_gfn1_yz_kp_debug.inp:DEBUG_stress_sum 2.097e-09 OK ( 4.75 sec) H2O_gfn1_yz_kp_debug.inp:DEBUG_periodic_stress_sum 6.17e-10 OK ( 4.75 sec) H2O_gfn1_yz_kp_debug.inp:DEBUG_force_sum 1e-08 OK ( 4.75 sec) H2O_gfn1_yz_kp_debug.inp:N_special_kpoints 2 OK ( 4.75 sec) si_kp_kpsym_debug_stress.inp:DEBUG_stress_sum 4.84448e-07 OK ( 10.21 sec) si_kp_kpsym_debug_stress.inp:N_special_kpoints 1 OK ( 10.21 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/xTB/regtest-gfn1-d (65 of 423) done in 70.36 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/DFTB/regtest-scc ch2o-1.inp -5.762509627 OK ( 0.58 sec) ch2o_tblite_mixer.inp -5.758787029 OK ( 0.46 sec) ch2o-2.inp -5.750873689 OK ( 0.53 sec) ch2o-3.inp -5.754630608 OK ( 0.70 sec) H+.inp 0.2349995295 OK ( 0.89 sec) ch2o-4.inp -5.750873916 OK ( 0.63 sec) ch2o-5.inp -5.754630732 OK ( 1.10 sec) ch2o.inp -5.750873918 OK ( 0.54 sec) ch2o_ls.inp -5.750873909 OK ( 0.66 sec) ch2o-r.inp -5.750873918 OK ( 0.42 sec) ch2o-p.inp -5.750873918 OK ( 0.48 sec) ch2o_force.inp 1e-08 OK ( 1.27 sec) ch2o_uks_force.inp 1e-08 OK ( 2.42 sec) co.inp -5.049808951 OK ( 0.49 sec) h2o-1.inp -130.5570121 OK ( 2.33 sec) h2o-2.inp -130.5467157 OK ( 2.08 sec) h2o-3.inp -130.5424592 OK ( 3.25 sec) h2o-4.inp -130.5570125 OK ( 2.58 sec) h2o.inp -130.4137813 OK ( 1.13 sec) h2o_hb_corr.inp -12.22019538 OK ( 1.46 sec) ch2o-ot1.inp -5.758177607 OK ( 0.57 sec) ch2o-ot2.inp -5.753139362 OK ( 0.55 sec) ch2o-ot3.inp -5.742387139 OK ( 0.53 sec) ch2o-ot4.inp -5.714822833 OK ( 0.53 sec) ch2o-ot6.inp -5.757344963 OK ( 0.53 sec) h2o-5.inp -130.5570121 OK ( 2.75 sec) test-lsd.inp -5.758787025 OK ( 0.92 sec) test-lsd-ls.inp -5.758787004 OK ( 1.35 sec) fa_atprop.inp -5.754630732 OK ( 0.58 sec) fa2_atprop.inp -5.750873918 OK ( 0.49 sec) h2o_atprop.inp -130.5560908 OK ( 6.38 sec) h2o_md.inp -130.435121 OK ( 4.39 sec) h2o_emd.inp -4.065227548 OK ( 1.93 sec) h2o_rtp.inp -4.065528557 OK ( 1.06 sec) c2h2_emd_mix.inp -3.915844418 OK ( 2.15 sec) h2o_hb_corr_1.inp -12.22019538 OK ( 1.61 sec) h2o_hb_corr_2.inp -12.22963139 OK ( 1.58 sec) h2o_disp1.inp -130.4137813 OK ( 1.55 sec) h2o_disp2.inp -130.7583561 OK ( 1.43 sec) h2o_disp3.inp -130.7654289 OK ( 4.47 sec) h2o-6.inp -131.2533725 OK ( 6.50 sec) h2o-7.inp -131.2653681 OK ( 5.63 sec) h2o-atprop1.inp -130.777664 OK ( 4.76 sec) h2o-atprop2.inp -131.6809933 OK ( 5.62 sec) h2o-atprop3.inp -131.3346565 OK ( 4.76 sec) c_kp1.inp -13.76936385 OK ( 1.77 sec) c_gamma_ls.inp -13.37701309 OK ( 0.54 sec) c_kp1_kpsym_debug_stress.inp:E_total -13.76936385 OK ( 7.16 sec) c_kp1_kpsym_debug_stress.inp:N_special_kpoints 4 OK ( 7.16 sec) c_kp1_kpsym_debug_stress.inp:M042 5.79999e-07 OK ( 7.16 sec) c_kp2.inp -13.76786046 OK ( 2.69 sec) c_kp2_stress.inp:E_total -13.76771748 OK ( 7.91 sec) c_kp2_stress.inp:M042 7.529e-09 OK ( 7.91 sec) zns_kp2_kpsym.inp:E_total -27.54559978 OK ( 1.16 sec) zns_kp2_kpsym.inp:N_special_kpoints 4 OK ( 1.16 sec) zns_kp2_stress.inp:E_total -27.54559978 OK ( 15.10 sec) zns_kp2_stress.inp:N_special_kpoints 4 OK ( 15.10 sec) zns_kp2_stress.inp:M042 2.17216e-07 OK ( 15.10 sec) dftb_h2o_direct_stress.inp:DEBUG_stress_sum 1.341e-09 OK ( 1.50 sec) dftb_h2o_direct_stress.inp:DEBUG_force_sum - OK ( 1.50 sec) dftb_h2o_x_direct_kp_debug.inp:DEBUG_stress_sum 7.56e-10 OK ( 1.79 sec) dftb_h2o_x_direct_kp_debug.inp:DEBUG_periodic_stress_sum 1.1e-10 OK ( 1.79 sec) dftb_h2o_x_direct_kp_debug.inp:DEBUG_force_sum - OK ( 1.79 sec) dftb_h2o_x_direct_kp_debug.inp:N_special_kpoints 1 OK ( 1.79 sec) dftb_h2o_yz_direct_kp_debug.inp:DEBUG_stress_sum 9.98e-10 OK ( 2.99 sec) dftb_h2o_yz_direct_kp_debug.inp:DEBUG_periodic_stress_sum 1.05e-10 OK ( 2.99 sec) dftb_h2o_yz_direct_kp_debug.inp:DEBUG_force_sum - OK ( 2.99 sec) dftb_h2o_yz_direct_kp_debug.inp:N_special_kpoints 2 OK ( 2.99 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/DFTB/regtest-scc (66 of 423) done in 198.66 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-ot C2H4-init.inp -12.67942274 OK ( 0.64 sec) C2H4.inp -13.40496397 OK ( 2.04 sec) He2_ddapc_constraint.inp -5.113234316 OK ( 2.39 sec) He2_ddapc_constraint-2.inp -5.112969717 OK ( 2.89 sec) He2_ddapc_constraint-3.inp -7.964701061 OK ( 3.01 sec) He2_none.inp -5.143079554 OK ( 1.37 sec) He2_none_full_all.inp -5.146353192 OK ( 2.06 sec) He2_none_full_single.inp -5.146353217 OK ( 1.72 sec) He2_none_full_inverse.inp -5.146353218 OK ( 1.87 sec) He2_lumos.inp - OK ( 4.83 sec) H2O-geo-ot-evals.inp -17.05700904 OK ( 1.22 sec) H2O-geo-ot-mols.inp -33.7861176 OK ( 1.79 sec) H2O-geo-ot-pdos.inp -17.1108814 OK ( 3.66 sec) H2O-geo-pdos.inp -17.11090886 OK ( 1.78 sec) H2O-geo-pdos_comp.inp -17.11090886 OK ( 1.92 sec) H2O-geo-ot-pdos-lumo-comp.inp -17.1108814 OK ( 4.36 sec) H2O-geo-pdos_comp_list.inp -17.11090886 OK ( 1.83 sec) H2O-geo-ot-lumo-all.inp -17.11058846 OK ( 2.43 sec) sic_ddapc_rt.inp -13.49667031 OK ( 1.24 sec) He2_ddapc_constraint-4.inp -5.113291351 OK ( 2.82 sec) H2-BECKE-MD.inp -1.223433532 OK ( 5.54 sec) H2-diffBECKE-ET_coupling.inp -1.242579463 OK ( 3.40 sec) sic_energy.inp -16.81972555 OK ( 0.79 sec) C2H4-elf.inp -13.40989428 OK ( 1.07 sec) He_a_xyz.inp -2.798929716 OK ( 0.59 sec) He_a_xz.inp -2.798927851 OK ( 0.58 sec) He_a_yz.inp -2.798927851 OK ( 0.59 sec) He_a_xy.inp -2.798927851 OK ( 0.58 sec) He_a_x.inp -2.798929886 OK ( 0.59 sec) He_a_y.inp -2.798929886 OK ( 0.61 sec) He_a_z.inp -2.798929886 OK ( 0.63 sec) H2O-geo-dos-1.inp -17.11090886 OK ( 1.80 sec) H2O-geo-dos-2.inp -17.11090886 OK ( 1.85 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-ot (67 of 423) done in 64.49 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-tddfpt-force-2 h2o_f11.inp -17.08499356 OK ( 10.29 sec) h2o_f12.inp -17.23314439 OK ( 7.65 sec) h2o_f13.inp -17.21133582 OK ( 10.52 sec) h2o_f14.inp -17.07269324 OK ( 12.79 sec) h2o_f15.inp -17.18915026 OK ( 8.11 sec) h2o_f16.inp -17.18920549 OK ( 6.57 sec) h2o_f17.inp -17.20475909 OK ( 7.69 sec) h2o_f18.inp -16.70951394 OK ( 6.28 sec) h2o_f19.inp -17.21016953 OK ( 10.56 sec) h2o_f20.inp -17.18911877 OK ( 8.76 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-tddfpt-force-2 (68 of 423) done in 89.22 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-ec-force N2_t01.inp -19.81197882 OK ( 2.75 sec) N2_t02.inp -19.92015749 OK ( 4.43 sec) N2_t03.inp -19.81227606 OK ( 3.88 sec) N2_t04.inp -19.91950765 OK ( 2.70 sec) N2_t05.inp -19.92196332 OK ( 4.73 sec) N2_t06.inp -19.81202341 OK ( 6.25 sec) N2_t07.inp -19.97100201 OK ( 2.32 sec) N2_t08.inp -20.08500709 OK ( 2.07 sec) N2_t08b.inp -20.08500712 OK ( 2.49 sec) N2_t09.inp -20.0881886 OK ( 3.59 sec) N2_t10.inp -20.09743648 OK ( 4.02 sec) N2_t11.inp -19.90321548 OK ( 6.29 sec) N2_t12.inp -19.92765986 OK ( 6.88 sec) N2_t13.inp -19.90313781 OK ( 5.61 sec) N2_t14.inp -19.92723221 OK ( 6.14 sec) N2_t15.inp -19.91843271 OK ( 1.42 sec) N2_t16.inp -19.9184327 OK ( 1.55 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-ec-force (69 of 423) done in 67.11 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-gpw-2-3 hcn_ts.inp -0.5846764182 OK ( 2.84 sec) hcn_ts_r.inp 0.0841824082 OK ( 2.52 sec) hcn_ts_kdimer.inp -0.000664845 OK ( 2.35 sec) hcn_ts_fix_e.inp -0.0641024036 OK ( 5.22 sec) hcn_ts_fix_x.inp 1.22 OK ( 4.72 sec) hcn_ts_fix_y.inp -0.0003 OK ( 4.91 sec) hcn_ts_fix_z.inp - OK ( 4.51 sec) hcn_md.inp -16.50121472 OK ( 3.42 sec) hcn_meta_coord.inp -16.65113632 OK ( 3.78 sec) hcn_meta_chaincoord.inp -16.64019904 OK ( 3.91 sec) hcn_meta_chaincoord_kind.inp -16.64019904 OK ( 3.79 sec) H2O_meta_pop.inp -17.1551975 OK ( 3.70 sec) H2O_meta_langevin.inp -17.1684057 OK ( 4.56 sec) Au13ico_mtd.inp -431.9717299 OK ( 6.31 sec) Au12_rmsd_AB_mtd.inp -398.6227405 OK ( 3.32 sec) Au12_rmsd_A_mtd.inp -398.6227683 OK ( 4.13 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-gpw-2-3 (70 of 423) done in 64.01 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-embed H2O_H2_pbe.inp -18.32163639 OK ( 8.30 sec) H2O_H2_pbe_mp2.inp -18.31785125 OK ( 10.18 sec) H2O_H2_pbe_rpa_restart.inp -18.36108568 OK ( 4.09 sec) H2_H4_pbe_pbe0_const_pot.inp -2.07842841 OK ( 4.72 sec) H_H_pbe_pbe0_triplet.inp -0.9402972347 OK ( 4.68 sec) H_H_pbe_pbe0_triplet_restart.inp -0.9402972346 OK ( 4.20 sec) H_H_pbe_pbe0_singlet_roks.inp -1.050607185 OK ( 6.83 sec) H2O_H2_pbe_grid.inp -18.32462498 OK ( 8.36 sec) H_H_pbe_pbe0_triplet_grid.inp -0.9402882654 OK ( 3.96 sec) H_H_pbe_pbe0_triplet_grid_restart_cube.inp -0.9402882654 OK ( 3.70 sec) H_H_given_embed.inp -0.4908067895 OK ( 1.63 sec) H2O_H2_pbe_baerends_uks.inp -18.32467602 OK ( 13.14 sec) H2O_H2_pbe_FAB.inp -18.38265854 OK ( 10.30 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-embed (71 of 423) done in 84.09 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/Fist/regtest-7-2 UO2-2x2x2-coord-scaled-2.inp -77.46109648 OK ( 0.56 sec) UO2-2x2x2-coord-scaled-3.inp -77.46109648 OK ( 0.61 sec) UO2-2x2x2-binary_restart-1.inp -77.45103639 OK ( 0.67 sec) UO2-2x2x2-binary_restart-2.inp -77.42681912 OK ( 0.75 sec) UO2-2x2x2-binary_restart-3.inp -77.40127266 OK ( 0.81 sec) UO2-2x2x2-binary_restart-4.inp -77.38419055 OK ( 0.86 sec) UO2-2x2x2-binary_restart-cs-1.inp -118.4960493 OK ( 0.71 sec) UO2-2x2x2-binary_restart-cs-2.inp -118.4668269 OK ( 0.82 sec) UO2-2x2x2-binary_restart-cs-3.inp -118.4366645 OK ( 0.92 sec) UO2-2x2x2-binary_restart-cs-4.inp -118.4199162 OK ( 0.91 sec) UO2-2x2x2-binary_restart-scaled-1.inp -77.45103642 OK ( 0.78 sec) UO2-2x2x2-binary_restart-scaled-2.inp -77.42681855 OK ( 0.77 sec) UO2-2x2x2-binary_restart-scaled-3.inp -77.4012713 OK ( 0.79 sec) UO2-2x2x2-binary_restart-scaled-4.inp -77.38418908 OK ( 0.80 sec) UO2-2x2x2-binary_restart-cs-scaled-1.inp -118.4960497 OK ( 0.89 sec) UO2-2x2x2-binary_restart-cs-scaled-2.inp -118.4668267 OK ( 0.88 sec) UO2-2x2x2-binary_restart-cs-scaled-3.inp -118.4366635 OK ( 0.89 sec) UO2-2x2x2-binary_restart-cs-scaled-4.inp -118.4199144 OK ( 0.96 sec) UO2-switch2binary_restart-1.inp -77.42630215 OK ( 0.83 sec) UO2-switch2binary_restart-2.inp -77.37944057 OK ( 0.88 sec) UO2-switch2binary_restart-3.inp -77.3721605 OK ( 0.80 sec) UO2-2x2x2-binary_restart-cs-5.inp -118.4211841 OK ( 0.93 sec) UO2-2x2x2-binary_restart-cs-6.inp -118.4376017 OK ( 0.96 sec) UO2-2x2x2-binary_restart-cs-7.inp -118.436971 OK ( 0.95 sec) UO2-2x2x2-binary_restart-cs-8.inp -118.4402944 OK ( 1.16 sec) UO2-2x2x2-non-harm-cs.inp -118.4712072 OK ( 1.24 sec) UO2-2x2x2-genpot_units.inp -77.46109643 OK ( 0.73 sec) UO2-2x2x2-binary_restart-npt-nve-1.inp -77.44736163 OK ( 0.76 sec) UO2-2x2x2-binary_restart-npt-nve-2.inp -77.42355055 OK ( 0.87 sec) UO2-2x2x2-binary_restart-npt-nve-cs-1.inp -118.4966764 OK ( 0.88 sec) UO2-2x2x2-binary_restart-npt-nve-cs-2.inp -118.468201 OK ( 0.97 sec) UO2-2x2x2-binary_restart-nve-npt-1.inp -77.45104347 OK ( 0.71 sec) UO2-2x2x2-binary_restart-nve-npt-2.inp -77.42293359 OK ( 0.80 sec) UO2-2x2x2-binary_restart-nve-npt-cs-1.inp -118.5083796 OK ( 0.77 sec) UO2-2x2x2-binary_restart-nve-npt-cs-2.inp -118.506726 OK ( 1.11 sec) UO2-2x2x2-cascade-1.inp -77.22332465 OK ( 2.28 sec) UO2-2x2x2-nocs2cs-nve-1.inp -77.45104347 OK ( 0.69 sec) UO2-2x2x2-nocs2cs-nve-2.inp -118.461799 OK ( 0.79 sec) UO2-2x2x2-nocs2cs-nve-3.inp -77.40035438 OK ( 0.75 sec) UO2-2x2x2-nocs2cs-nvt-1.inp -77.45103639 OK ( 0.68 sec) UO2-2x2x2-nocs2cs-nvt-2.inp -118.4630668 OK ( 0.74 sec) UO2-2x2x2-nocs2cs-nvt-3.inp -77.40215717 OK ( 0.73 sec) UO2-2x2x2-nocs2cs-npt-1.inp -77.44736163 OK ( 0.78 sec) UO2-2x2x2-nocs2cs-npt-2.inp -118.4684754 OK ( 0.89 sec) UO2-2x2x2-nocs2cs-npt-3.inp -77.40061412 OK ( 0.79 sec) UO2-2x2x2-nocs2cs-nvt2nve-1.inp -77.45103639 OK ( 0.70 sec) UO2-2x2x2-nocs2cs-nvt2nve-2.inp -118.4630674 OK ( 0.82 sec) UO2-2x2x2-nocs2cs-nvt2nve-3.inp -77.4021626 OK ( 0.74 sec) UO2-2x2x2-geo_opt-bfgs.inp -77.44841677 OK ( 0.75 sec) UO2-2x2x2-geo_opt-cg.inp -77.44841677 OK ( 0.65 sec) UO2-2x2x2-geo_opt-lbfgs.inp -77.44841677 OK ( 0.70 sec) UO2-2x2x2-cs-geo_opt-bfgs.inp -118.5301588 OK ( 0.77 sec) UO2-2x2x2-cs-geo_opt-cg.inp -118.5301588 OK ( 0.58 sec) UO2-2x2x2-cs-geo_opt-lbfgs.inp -118.5301588 OK ( 0.57 sec) UO2-4x4x4-fixd.inp -619.5881548 OK ( 1.69 sec) UO2-4x4x4-cs-fixd.inp 0.008410097 OK ( 1.80 sec) UO2-4x4x4-cs-fixd-restart.inp 0.01765516 OK ( 1.97 sec) UO2-4x4x4-cs-fixd-nvt.inp 0.04097184 OK ( 2.17 sec) UO2-4x4x4-cs-fixd-npt.inp 0.04599766 OK ( 1.74 sec) UO2-Morelon-5x5x5-cell_opt.inp -1210.562919 OK ( 3.83 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/Fist/regtest-7-2 (72 of 423) done in 58.34 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-rixs CO-PBE0.inp:XAS_excit_ener 519.422017 OK ( 3.97 sec) CO-PBE0.inp:TDDFPT_Check_Energy 0.59233793 OK ( 3.97 sec) CO-PBE0.inp:TDDFPT_Check_Osc_Strength 0.067962638 OK ( 3.97 sec) CO-PBE0-res.inp:XAS_excit_ener 519.422017 OK ( 3.93 sec) CO-PBE0-res.inp:TDDFPT_Check_Energy 0.594214 OK ( 3.93 sec) CO-PBE0-res.inp:TDDFPT_Check_Osc_Strength 0.074488966 OK ( 3.93 sec) CH3-PBE-roks.inp:XAS_excit_ener 265.06592 OK ( 8.58 sec) CH3-PBE-roks.inp:TDDFPT_Check_Energy 0.53118944 OK ( 8.58 sec) CH3-PBE-roks.inp:TDDFPT_Check_Osc_Strength 0.024402234 OK ( 8.58 sec) CH3-PBE-uks.inp:XAS_excit_ener 265.236146 OK ( 10.82 sec) CH3-PBE-uks.inp:TDDFPT_Check_Energy 0.57948051 OK ( 10.82 sec) CH3-PBE-uks.inp:TDDFPT_Check_Osc_Strength 0.034065264 OK ( 10.82 sec) H2O-PBE0.inp:XAS_excit_ener 519.371583 OK ( 3.35 sec) H2O-PBE0.inp:TDDFPT_Check_Energy 0.63681532 OK ( 3.35 sec) H2O-PBE0.inp:TDDFPT_Check_Osc_Strength 0.17672652 OK ( 3.35 sec) He-LDA_RIbas.inp:XAS_excit_ener 25.87501 OK ( 2.02 sec) He-LDA_RIbas.inp:TDDFPT_Check_Energy 2.3003326 OK ( 2.02 sec) He-LDA_RIbas.inp:TDDFPT_Check_Osc_Strength 0.64229811 OK ( 2.02 sec) Ne-LDA-e_range.inp:XAS_excit_ener 829.640319 OK ( 1.54 sec) Ne-LDA-e_range.inp:TDDFPT_Check_Energy 1.1162587 OK ( 1.54 sec) Ne-LDA-e_range.inp:TDDFPT_Check_Osc_Strength 0.20377297 OK ( 1.54 sec) SiH4-PBE0-admm-pseudo.inp:XAS_excit_ener 1803.939974 OK ( 9.45 sec) SiH4-PBE0-admm-pseudo.inp:TDDFPT_Check_Energy 0.52370352 OK ( 9.45 sec) SiH4-PBE0-admm-pseudo.inp:TDDFPT_Check_Osc_Strength 0.32678428 OK ( 9.45 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-rixs (73 of 423) done in 130.98 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-gapw_xc CO.inp -21.82227245 OK ( 0.92 sec) Be_GAPW_XC.inp -14.0421983 OK ( 0.68 sec) Be_GAPW_XC_stress.inp -14.0421983 OK ( 0.79 sec) c8_gapw_xc.inp -44.1487233 OK ( 3.75 sec) c8_pmix_gapw_xc.inp -44.86126204 OK ( 8.81 sec) H2O_allnopaw.inp -17.12295203 OK ( 1.84 sec) h2o_dist.inp -17.1054542 OK ( 1.48 sec) H2O-gapw-xc.inp -17.16011166 OK ( 0.81 sec) H2O-gapw_xc-gth.inp -17.16004268 OK ( 0.85 sec) H2O-gapw-gth-pvh.inp -17.16011166 OK ( 0.83 sec) H2O_Hnopaw_pp.inp -14.68017866 OK ( 0.64 sec) H2O_Onopaw_gop.inp -17.10812477 OK ( 2.13 sec) H2O_Onopaw.inp -17.10649913 OK ( 2.07 sec) H2O_uniform_efield_GAPW.inp -17.16886463 OK ( 2.02 sec) H2S-gapw-gop.inp -11.25677948 OK ( 1.56 sec) H2S-gapw-gop-ot.inp -11.25781831 OK ( 1.55 sec) H2S-gapw.inp -11.26889654 OK ( 0.86 sec) H2S-gapw-ot.inp -11.03322843 OK ( 0.86 sec) He2-all.inp -5.047349488 OK ( 1.00 sec) He2-all-md.inp -5.053293958 OK ( 2.90 sec) HF_all_voronoi.inp -24.54186567 OK ( 2.65 sec) HF_gapw_TPSS.inp -24.90253989 OK ( 4.14 sec) HF_voronoi.inp -24.76676883 OK ( 4.08 sec) H_hf_gapw_forcepaw.inp -0.4245055697 OK ( 1.43 sec) H_hf_gapw_nopaw_full.inp -0.4245055697 OK ( 1.39 sec) H_hf_gapw_nopaw.inp -0.4245055697 OK ( 1.36 sec) Na_atom.inp -45.82990213 OK ( 0.91 sec) H2O_constant_extpot_GAPW.inp -17.16874448 OK ( 1.80 sec) H2O_gpw_full_gapw.inp -17.10712932 OK ( 2.24 sec) H2O_gpw.inp -17.10712932 OK ( 2.25 sec) Li-ROKS.inp -6.955858204 OK ( 1.32 sec) NO2-ROKS.inp -41.76059266 OK ( 2.15 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-gapw_xc (74 of 423) done in 62.07 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/xTB/regtest-5 AdeThyvdW.inp -58.89501836 OK ( 30.24 sec) Ru_geo.inp -7.012725558 OK ( 14.98 sec) ice.inp -46.30445555 OK ( 10.07 sec) ice2.inp -46.30445555 OK ( 17.26 sec) ef_stress1.inp - OK ( 8.53 sec) ef_stress2.inp - OK ( 2.51 sec) ef_stress3.inp - OK ( 12.79 sec) ef_stress4.inp - OK ( 3.15 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/xTB/regtest-5 (75 of 423) done in 99.55 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-pao-1 H2_ref.inp -1.160920967 OK ( 0.92 sec) H2_pao_exp.inp -1.16092089 OK ( 8.07 sec) H2_pao_fock.inp -1.160920879 OK ( 7.23 sec) H2_pao_rotinv.inp -1.160920882 OK ( 2.29 sec) H2_pao_gth.inp -1.160920854 OK ( 5.17 sec) H2_pao_equi.inp -1.16092089 OK ( 8.06 sec) H2_pao_MD.inp -1.160856221 OK ( 3.17 sec) H2_pao_exp_checkgrad.inp - OK ( 1.38 sec) H2_pao_fock_checkgrad.inp - OK ( 2.68 sec) H2_pao_rotinv_checkgrad.inp - OK ( 1.71 sec) H2_pao_gth_checkgrad.inp - OK ( 4.68 sec) H2_pao_equi_checkgrad.inp - OK ( 1.69 sec) H2_pao_fock_checkforces.inp - OK ( 2.31 sec) H2_pao_rotinv_checkforces.inp - OK ( 2.41 sec) H2O_hybrid_ML.inp -17.18737892 OK ( 1.24 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-pao-1 (76 of 423) done in 53.00 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-kp-spglib c_k290_space_group_ops.inp:E_total -46.61932831 OK ( 9.15 sec) c_k290_space_group_ops.inp:N_special_kpoints 10 OK ( 9.15 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-kp-spglib (77 of 423) done in 18.29 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-dcdft-force N2_t01.inp -19.81197882 OK ( 2.56 sec) N2_t02.inp -19.91899995 OK ( 4.06 sec) N2_t03.inp -19.81087922 OK ( 2.86 sec) N2_t04.inp -19.91950765 OK ( 2.90 sec) N2_t05.inp -19.59707262 OK ( 2.36 sec) N2_t06.inp -19.79453105 OK ( 2.19 sec) N2_t07.inp -19.51844525 OK ( 1.43 sec) N2_t08.inp -19.7947746 OK ( 2.22 sec) N2_t09.inp -19.91097456 OK ( 3.16 sec) N2_t10.inp -19.91089402 OK ( 2.67 sec) N2_t11.inp -19.80703852 OK ( 3.84 sec) N2_t12.inp -19.80703802 OK ( 3.11 sec) N2_t13.inp -19.89045434 OK ( 3.92 sec) N2_t14.inp -19.8904688 OK ( 3.73 sec) N2_t15.inp -19.89446265 OK ( 4.70 sec) N2_t16.inp -19.89447305 OK ( 4.30 sec) N2_t17.inp -19.91707339 OK ( 1.66 sec) N2_t18.inp -19.91707344 OK ( 1.67 sec) dipole.inp - OK ( 2.00 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-dcdft-force (78 of 423) done in 55.34 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-xastdp He-LDA-extRI_XAS.inp 25.87501 OK ( 1.24 sec) Ne-LDA-e_range.inp 829.640328 OK ( 1.10 sec) H2O-B3LYP-full.inp 519.822873 OK ( 4.53 sec) H2O-B3LYP-full-restart.inp - OK ( 0.90 sec) H2O-projection-mo.inp - OK ( 6.29 sec) H2O-projection-mo-emd.inp - OK ( 8.43 sec) CO-PBE0.inp 519.471902 OK ( 3.18 sec) C2H2-PBE-ri_region.inp 269.849841 OK ( 7.32 sec) H2O-32-ot_solver.inp 500.758683 OK ( 8.83 sec) Ne-pbc-truncated.inp 890.773794 OK ( 2.63 sec) Ne-pbc-truncated-tc_metric.inp 890.78082 OK ( 3.19 sec) Ne-pbc-shortrange.inp 890.608044 OK ( 2.18 sec) Ne-pbc-shortrange-sr_metric.inp 890.609224 OK ( 2.56 sec) Ne-pbc-shortrange-ovlp_metric.inp 890.615305 OK ( 2.69 sec) SiH4-PBE0-admm-pseudo.inp 146.185955 OK ( 10.45 sec) CH3-PBE-uks.inp 265.242788 OK ( 9.28 sec) Ar-HF-2p-SOC-rcs.inp 261.349222 OK ( 2.06 sec) Ar-HF-2p-SOC-os.inp 261.347679 OK ( 1.99 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-xastdp (79 of 423) done in 78.84 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-p-efield H2O-field-gopt.inp -17.10019431 OK ( 2.31 sec) H2O-field-gopt-lsd.inp -17.09678495 OK ( 3.58 sec) H2O-field.inp -16.55393362 OK ( 0.87 sec) H2O-field-lsd.inp -16.54297492 OK ( 1.34 sec) H2O-field-list.inp -17.11009746 OK ( 14.65 sec) H2O-field-file.inp -17.11009746 OK ( 13.83 sec) HF-field.inp -24.70767796 OK ( 2.81 sec) HF-field-gopt.inp -24.7029286 OK ( 7.29 sec) HF-field-debug.inp - OK ( 12.35 sec) HF-dfilter-debug.inp - OK ( 7.40 sec) HF-dfield-gopt.inp -24.70417206 OK ( 5.26 sec) HF-dfield.inp -24.7040434 OK ( 2.85 sec) HF-dfield-debug.inp - OK ( 6.70 sec) HF-loc-field.inp -24.70412191 OK ( 2.84 sec) HF-loc-field-gopt.inp -24.72100063 OK ( 7.48 sec) HF-loc-field-debug.inp - OK ( 7.02 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-p-efield (80 of 423) done in 98.59 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-dcdft-gapw a1.inp - OK ( 3.97 sec) a2.inp - OK ( 4.62 sec) a3.inp - OK ( 3.62 sec) a4.inp - OK ( 5.71 sec) a6.inp - OK ( 7.09 sec) a7.inp - OK ( 3.57 sec) b1.inp - OK ( 3.85 sec) b2.inp - OK ( 4.87 sec) b3.inp - OK ( 3.85 sec) b4.inp - OK ( 5.83 sec) b6.inp - OK ( 6.81 sec) b7.inp - OK ( 3.56 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-dcdft-gapw (81 of 423) done in 57.36 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/SE/regtest-2-2 Pt-cis-2xpet3Cl2.inp -3116.623765 OK ( 1.99 sec) ZrF2-PM6.inp -985.9930664 OK ( 1.93 sec) Hg_cat.inp -17.608732 OK ( 0.50 sec) Hg_dicat.inp 679.8632992 OK ( 0.48 sec) Hg_dicat2.inp 679.8632992 OK ( 0.48 sec) Hg_dicat3.inp 679.8632992 OK ( 0.49 sec) Fe2.inp -841.181107 OK ( 0.58 sec) FeC.inp -545.0581636 OK ( 0.58 sec) FeH_1cat.inp -427.8308881 OK ( 0.60 sec) FeH_7cat.inp -144.3256927 OK ( 0.54 sec) FeH_8cat.inp -46.77363825 OK ( 0.62 sec) FeH_9cat.inp 11798.83944 OK ( 0.50 sec) Pt-cis-2xpet3Cl2-si.inp -3116.33142 OK ( 2.15 sec) Pt-cis-2xpet3Cl2-si-noc.inp -3116.623765 OK ( 2.08 sec) CH3Cl2.inp -675.2459016 OK ( 1.34 sec) c2h5cl.inp -567.9566287 OK ( 5.31 sec) sio2.inp -655.2614716 OK ( 3.33 sec) stp1.inp -1789.847133 OK ( 0.57 sec) stp2.inp -1866.81 OK ( 0.58 sec) stp3.inp -1830.577374 OK ( 0.61 sec) stp4.inp -1855.59206 OK ( 0.58 sec) stp6.inp -1789.847133 OK ( 0.60 sec) scan_zn_1w_cp2k.inp -282.3112995 OK ( 2.11 sec) zn_1w_debug.inp -329.2945494 OK ( 7.21 sec) H2O-32.inp -10178.11028 OK ( 4.03 sec) O2-UKS-MNDO-relax_multip.inp -641.5977811 OK ( 0.68 sec) 2h2o_disp1.inp -649.0517455 OK ( 0.45 sec) 2h2o_disp2.inp -649.0517455 OK ( 0.49 sec) 2h2o_disp3.inp -649.140477 OK ( 0.66 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/SE/regtest-2-2 (82 of 423) done in 42.08 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-sym-4 c_32_austerite.inp - OK ( 0.60 sec) c_32_B6Cu.inp - OK ( 0.51 sec) c_32_BaHg11.inp - OK ( 0.52 sec) c_32_bcc.inp - OK ( 0.46 sec) c_32_bcristobalite.inp - OK ( 0.51 sec) c_32_Ca33Ge.inp - OK ( 0.50 sec) c_32_Ca7Ge.inp - OK ( 0.48 sec) c_32_causterite.inp - OK ( 0.51 sec) c_32_cferrite.inp - OK ( 0.73 sec) c_32_Cr23C6.inp - OK ( 0.63 sec) c_32_Cr3Si.inp - OK ( 0.47 sec) c_32_CsCl.inp - OK ( 0.46 sec) c_32_Cu2Mg.inp - OK ( 0.49 sec) c_32_Cu3Au.inp - OK ( 0.49 sec) c_32_diamond.inp - OK ( 0.48 sec) c_32_F3W3C.inp - OK ( 0.58 sec) c_32_fcc.inp - OK ( 0.47 sec) c_32_ferrite.inp - OK ( 0.48 sec) c_32_fluorite.inp - OK ( 0.52 sec) c_32_Ga4Ni3.inp - OK ( 0.63 sec) c_32_hausterite.inp - OK ( 0.52 sec) c_32_Heusler.inp - OK ( 0.58 sec) c_32_hferrite16.inp - OK ( 0.46 sec) c_32_hferrite54.inp - OK ( 0.45 sec) c_32_La2O3.inp - OK ( 0.43 sec) c_32_NaCl.inp - OK ( 0.50 sec) c_32_NbO.inp - OK ( 0.47 sec) c_32_NiTi2.inp - OK ( 0.57 sec) c_32_Pt3O4.inp - OK ( 0.46 sec) c_32_Sb2Tl7.inp - OK ( 0.50 sec) c_32_Si34.inp - OK ( 0.54 sec) c_32_Si46.inp - OK ( 0.53 sec) c_32_spinel.inp - OK ( 0.51 sec) c_32_UB12.inp - OK ( 0.57 sec) c_3_Te.inp - OK ( 0.41 sec) c_4_PbZrO3.inp - OK ( 0.42 sec) c_5_AgAuTe4.inp - OK ( 0.45 sec) c_5_AlCl3.inp - OK ( 0.42 sec) c_5_AsCu3S4.inp - OK ( 0.44 sec) c_5_aSe.inp - OK ( 0.53 sec) c_5_AsGa.inp - OK ( 0.47 sec) c_5_AsK3S4.inp - OK ( 0.50 sec) c_5_Au5Mn2.inp - OK ( 0.46 sec) c_5_AuTe2.inp - OK ( 0.50 sec) c_5_B2Pd5.inp - OK ( 0.44 sec) c_5_bSe.inp - OK ( 0.52 sec) c_5_CdTe.inp - OK ( 0.41 sec) c_5_CeNiC2.inp - OK ( 0.41 sec) c_5_CuO.inp - OK ( 0.46 sec) c_5_FeCaSi2O6.inp - OK ( 0.50 sec) c_5_GeS2.inp - OK ( 0.49 sec) c_5_HgBr2.inp - OK ( 0.48 sec) c_5_KClO3.inp - OK ( 0.51 sec) c_5_NiTi.inp - OK ( 0.48 sec) c_5_O2.inp - OK ( 0.46 sec) c_5_P84.inp - OK ( 0.70 sec) c_5_PdSn2.inp - OK ( 0.47 sec) c_5_Pu.inp - OK ( 0.50 sec) c_5_ZrO2.inp - OK ( 0.46 sec) c_7_AgZn.inp - OK ( 0.45 sec) c_7_BiI3.inp - OK ( 0.37 sec) c_7_cubane.inp - OK ( 0.44 sec) c_7_FeTiO3.inp - OK ( 0.44 sec) c_7_PdAl.inp - OK ( 0.44 sec) c_8_AlF3.inp - OK ( 0.39 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-sym-4 (83 of 423) done in 32.00 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-ed 2H2O_eda.inp - OK ( 2.23 sec) H2O_ed.inp - OK ( 1.77 sec) H2O_hyb.inp - OK ( 1.95 sec) H2O_gapw.inp - OK ( 2.31 sec) H2O_gapw_at.inp - OK ( 2.29 sec) H2O_mgga.inp - OK ( 3.32 sec) H2O_mgga_at.inp - OK ( 3.42 sec) H2O_mgga_gapw.inp - OK ( 3.43 sec) H2O_gapw_all.inp - OK ( 1.02 sec) H2O_gapw_xc.inp - OK ( 1.95 sec) H2O_gapw_xc_at.inp - OK ( 1.78 sec) H2O_at.inp - OK ( 1.49 sec) H2O_at_2.inp - OK ( 1.36 sec) H2O_D3.inp - OK ( 1.97 sec) H2O_cc.inp - OK ( 4.45 sec) si8_pmix.inp - OK ( 12.62 sec) si8_pmix_at.inp - OK ( 4.42 sec) H2O_detail.inp - OK ( 0.79 sec) H2O_canon.inp - OK ( 1.35 sec) H2O_hyb_detail.inp - OK ( 2.23 sec) H2O_ewald.inp - OK ( 1.58 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-ed (84 of 423) done in 57.72 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-rtp-3 wfn_mix_0.inp -17.19408423 OK ( 2.76 sec) wfn_mix_1.inp -16.04727317 OK ( 1.89 sec) wfn_mix_2.inp -17.19408423 OK ( 5.25 sec) wfn_mix_3.inp -17.19408423 OK ( 2.85 sec) wfn_mix_4.inp -17.19408423 OK ( 2.81 sec) wfn_mix_loc-0.inp -17.18852592 OK ( 4.35 sec) wfn_mix_loc-1.inp -16.86459884 OK ( 2.05 sec) wfn_mix_loc-2.inp - OK ( 2.38 sec) wfn_mix_loc-3.inp - OK ( 2.01 sec) wfn_mix_loc_mark-0.inp -17.18852592 OK ( 3.94 sec) wfn_mix_loc_mark-1.inp -16.75084005 OK ( 1.42 sec) H2O_excit_emd.inp -16.6780673 OK ( 3.50 sec) H2O-delta-01.inp -16.81088193 OK ( 5.50 sec) H2O-delta-02.inp -17.17819891 OK ( 2.69 sec) H2O-delta-03.inp -16.81088186 OK ( 5.06 sec) H2O-delta-04.inp -17.17819855 OK ( 2.76 sec) H2O_added_mos_emd.inp -17.16616426 OK ( 2.00 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-rtp-3 (85 of 423) done in 53.23 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QMMM/QS/regtest-1 Ar-qmmm.inp -5.238772053 OK ( 0.62 sec) H2O-qmmm-gauss-1.inp -16.55275159 OK ( 5.56 sec) H2O-qmmm-gauss-2.inp -16.8618885 OK ( 0.79 sec) H2O-qmmm-gauss-3.inp -16.83342021 OK ( 0.76 sec) H2O-qmmm-gauss-4.inp -16.82015049 OK ( 1.09 sec) H2O-qmmm-gauss-5.inp -16.8618885 OK ( 0.74 sec) H2O-qmmm-gauss-6.inp -16.78375982 OK ( 0.75 sec) H2O-qmmm-gauss-7.inp -16.8989648 OK ( 0.82 sec) H2O-qmmm-gauss-8.inp -16.87501328 OK ( 0.77 sec) H2O-qmmm-gauss-9.inp -16.69361999 OK ( 0.74 sec) H2O-qmmm-gauss-10.inp -16.76034008 OK ( 0.66 sec) H2O-qmmm-gauss-11.inp -16.59777214 OK ( 0.92 sec) H2O-qmmm-gauss-12.inp -16.85836829 OK ( 0.82 sec) H2O-qmmm-gauss-13.inp -16.67363982 OK ( 1.19 sec) H2O-qmmm-none-1.inp -16.89848143 OK ( 0.95 sec) H2O-qmmm-gauss-14.inp -17.18084344 OK ( 1.89 sec) H2O-qmmm-gauss-15.inp -17.15910596 OK ( 0.79 sec) H2O-qmmm-gauss-16.inp -17.18081304 OK ( 1.06 sec) H2O-qmmm-gauss-17.inp -17.18082639 OK ( 1.13 sec) H2O-qmmm-gauss-18.inp -17.43281064 OK ( 1.56 sec) H2O-qmmm-gauss-19.inp -17.43281064 OK ( 1.55 sec) H2O-qmmm-none-force-mixing-1.inp -33.47241414 OK ( 6.86 sec) H2O-qmmm-gauss-force-mixing-1.inp -50.1955262 OK ( 8.87 sec) H2O-qmmm-noelectrostatics.inp -16.86180642 OK ( 0.75 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QMMM/QS/regtest-1 (86 of 423) done in 41.66 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-gpw-8 bug_ai_moments.inp 0.2839176 OK ( 0.73 sec) si8_broy_stm.inp -30.92831595 OK ( 2.01 sec) si8_broy_wc.inp 1902.197988 OK ( 7.99 sec) si8_broy_wc_crazy.inp 149.9751539 OK ( 8.02 sec) si8_broy_wc_crazy_ene.inp 154.4040135 OK ( 8.30 sec) si8_broy_dav_t300.inp -30.97124289 OK ( 2.49 sec) si8_modified_broy_dav_t300.inp -30.90686564 OK ( 2.10 sec) si8_broy_dav_t300_r.inp -31.06536105 OK ( 2.92 sec) si8_broy_dav_t5000_r.inp -31.15851464 OK ( 2.27 sec) si8_broy_dav_t300_lsd.inp -30.97300207 OK ( 3.50 sec) si8_broy_std_md.inp -31.06548771 OK ( 5.63 sec) si8_broy_dav_md.inp -31.07283551 OK ( 5.40 sec) si8_broy_davsparse_md.inp -31.06607603 OK ( 5.11 sec) si8_broy_ch.inp -30.95911274 OK ( 3.60 sec) mao_1.inp -34.30168602 OK ( 4.73 sec) mao_2.inp -34.30168602 OK ( 4.62 sec) mao_3.inp -34.30168602 OK ( 4.65 sec) mao_4.inp -16.76483187 OK ( 4.70 sec) mao_5.inp -17.15424637 OK ( 1.71 sec) local_energy.inp -34.30165996 OK ( 2.20 sec) local_stress.inp -31.06560243 OK ( 5.87 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-gpw-8 (87 of 423) done in 88.53 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-admm-gapw CH3-BP-MO_DIAG.inp -7.379627708 OK ( 8.76 sec) CH3-BP-MO_NO_DIAG.inp -7.379627708 OK ( 8.03 sec) CH3-BP-CAUCHY.inp -7.379627708 OK ( 9.08 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.053063681 OK ( 5.69 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.548562819 OK ( 4.16 sec) H2O-ADMMP-OPTX.inp -16.84585714 OK ( 2.02 sec) O2-triplet-ADMMS.inp -31.31453545 OK ( 5.96 sec) MD-1.inp -8.04251886 OK ( 9.72 sec) H2-geo-ALL.inp -1.155603005 OK ( 8.19 sec) MD-2-ALL.inp -8.053207117 OK ( 13.49 sec) H2-geo-XC.inp -1.152015418 OK ( 9.25 sec) H2O-ADMMP-XC.inp -16.85600729 OK ( 2.21 sec) H2O-admm-emd.inp -16.85350733 OK ( 5.52 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-admm-gapw (88 of 423) done in 92.09 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/Fist/regtest-excl-R ethanol_both_rcut10.0_e1-1_v1-1___R.inp -0.0678252853 OK ( 0.42 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_R.inp -0.05139945659 OK ( 0.46 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSR.inp -0.04178742499 OK ( 0.51 sec) ethanol_both_rcut10.0_e1-1_v1-1__SR.inp -0.05821330393 OK ( 0.53 sec) ethanol_both_rcut10.0_e1-1_v1-2___R.inp -0.05251937349 OK ( 0.49 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_R.inp -0.03609354478 OK ( 0.47 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSR.inp -0.0264861286 OK ( 0.52 sec) ethanol_both_rcut10.0_e1-1_v1-2__SR.inp -0.04291200754 OK ( 0.49 sec) ethanol_both_rcut10.0_e1-1_v1-3___R.inp -0.0498707224 OK ( 0.53 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_R.inp -0.03344489369 OK ( 0.50 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSR.inp -0.02384080977 OK ( 0.48 sec) ethanol_both_rcut10.0_e1-1_v1-3__SR.inp -0.04026668872 OK ( 0.47 sec) ethanol_both_rcut10.0_e1-1_v1-4___R.inp -0.0497845867 OK ( 0.44 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_R.inp -0.03335875799 OK ( 0.42 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSR.inp -0.02375481959 OK ( 0.44 sec) ethanol_both_rcut10.0_e1-1_v1-4__SR.inp -0.04018069854 OK ( 0.47 sec) ethanol_both_rcut10.0_e1-2_v1-1___R.inp -0.03976740626 OK ( 0.51 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_R.inp -0.03553466446 OK ( 0.44 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSR.inp -0.02803934178 OK ( 0.47 sec) ethanol_both_rcut10.0_e1-2_v1-1__SR.inp -0.03227213372 OK ( 0.48 sec) ethanol_both_rcut10.0_e1-2_v1-2___R.inp -0.02446149445 OK ( 0.50 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_R.inp -0.02022875265 OK ( 0.49 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSR.inp -0.01273804539 OK ( 0.51 sec) ethanol_both_rcut10.0_e1-2_v1-2__SR.inp -0.01697083734 OK ( 0.49 sec) ethanol_both_rcut10.0_e1-2_v1-3___R.inp -0.02181284336 OK ( 0.51 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_R.inp -0.01758010156 OK ( 0.51 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSR.inp -0.01009272656 OK ( 0.53 sec) ethanol_both_rcut10.0_e1-2_v1-3__SR.inp -0.01432551851 OK ( 0.45 sec) ethanol_both_rcut10.0_e1-2_v1-4___R.inp -0.02172670766 OK ( 0.49 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_R.inp -0.01749396586 OK ( 0.48 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSR.inp -0.01000673638 OK ( 0.49 sec) ethanol_both_rcut10.0_e1-2_v1-4__SR.inp -0.01423952833 OK ( 0.46 sec) ethanol_both_rcut10.0_e1-3_v1-1___R.inp -0.02523848585 OK ( 0.46 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_R.inp -0.02377961935 OK ( 0.48 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSR.inp -0.01945936001 OK ( 0.51 sec) ethanol_both_rcut10.0_e1-3_v1-1__SR.inp -0.02091827657 OK ( 0.50 sec) ethanol_both_rcut10.0_e1-3_v1-2___R.inp -0.009932574038 OK ( 0.47 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_R.inp -0.008473707539 OK ( 0.54 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSR.inp -0.004158063626 OK ( 0.49 sec) ethanol_both_rcut10.0_e1-3_v1-2__SR.inp -0.005616980182 OK ( 0.43 sec) ethanol_both_rcut10.0_e1-3_v1-3___R.inp -0.007283922947 OK ( 0.51 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_R.inp -0.005825056448 OK ( 0.47 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp -0.001512744798 OK ( 0.44 sec) ethanol_both_rcut10.0_e1-3_v1-3__SR.inp -0.002971661354 OK ( 0.45 sec) ethanol_both_rcut10.0_e1-3_v1-4___R.inp -0.007197787249 OK ( 0.45 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_R.inp -0.00573892075 OK ( 0.46 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSR.inp -0.001426754616 OK ( 0.52 sec) ethanol_both_rcut10.0_e1-3_v1-4__SR.inp -0.002885671172 OK ( 0.47 sec) ethanol_both_rcut10.0_e1-4_v1-1___R.inp -0.01773146554 OK ( 0.50 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_R.inp -0.01773817325 OK ( 0.50 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSR.inp -0.01606379995 OK ( 0.39 sec) ethanol_both_rcut10.0_e1-4_v1-1__SR.inp -0.0160571423 OK ( 0.45 sec) ethanol_both_rcut10.0_e1-4_v1-2___R.inp -0.002425553728 OK ( 0.43 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_R.inp -0.002432261438 OK ( 0.52 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSR.inp -0.0007625035672 OK ( 0.47 sec) ethanol_both_rcut10.0_e1-4_v1-2__SR.inp -0.0007558459152 OK ( 0.51 sec) ethanol_both_rcut10.0_e1-4_v1-3___R.inp 0.0002230973627 OK ( 0.50 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_R.inp 0.0002163896534 OK ( 0.42 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSR.inp 0.001882815261 OK ( 0.46 sec) ethanol_both_rcut10.0_e1-4_v1-3__SR.inp 0.001889472913 OK ( 0.46 sec) ethanol_both_rcut10.0_e1-4_v1-4___R.inp 0.00030923306 OK ( 0.45 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_R.inp 0.0003025253507 OK ( 0.46 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp 0.001968805442 OK ( 0.48 sec) ethanol_both_rcut10.0_e1-4_v1-4__SR.inp 0.001975463094 OK ( 0.47 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/Fist/regtest-excl-R (89 of 423) done in 30.59 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/ATOM/regtest-pseudo C-HF-q4.inp 7.454122814 OK ( 8.79 sec) C-HF-q4-semi.inp 7.453233109 OK ( 5.55 sec) C-rsPBE-q4-semi.inp 7.373875984 OK ( 5.73 sec) C-rsPBE-q4-num.inp 7.373875926 OK ( 2.43 sec) C-rsPBE-q4-num-herm.inp 7.373875959 OK ( 2.03 sec) H-B3LYP-q1.inp 2.542863227 OK ( 8.00 sec) O-B97-q6.inp 30.48191881 OK ( 8.04 sec) O-PBE0-q6.inp 2038.860235 OK ( 5.55 sec) O_KG.inp 0.09385716531 OK ( 0.47 sec) C_nlcc_1.inp -6.84135038 OK ( 0.42 sec) C_nlcc_2.inp -6.886838337 OK ( 0.61 sec) C_nlcc_3.inp 21.52588213 OK ( 4.50 sec) C_nlcc_4.inp 1463.2338 OK ( 11.61 sec) upf1.inp -5.352864658 OK ( 0.71 sec) upf2.inp -5.36388612 OK ( 0.64 sec) ecp1.inp -5.362932802 OK ( 0.45 sec) ecp2.inp -5.362932802 OK ( 0.42 sec) ecp3.inp -14.88276637 OK ( 0.48 sec) C_basis1.inp -37.74772165 OK ( 0.55 sec) C_basis2.inp -37.72883537 OK ( 0.44 sec) C_basis3.inp -13.92378274 OK ( 0.51 sec) C_grb.inp -5.360945665 OK ( 0.74 sec) C_grb2.inp -5.360945665 OK ( 0.64 sec) Li_NLCC.inp 0.5527955347 OK ( 1.40 sec) Au.inp -136.5833227 OK ( 0.44 sec) H-ECPGTH.inp - OK ( 0.77 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/ATOM/regtest-pseudo (90 of 423) done in 71.91 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-sym-3 c_27_CdPt3.inp - OK ( 0.47 sec) c_27_CdSb.inp - OK ( 0.48 sec) c_27_Cementite.inp - OK ( 0.53 sec) c_27_CNCl.inp - OK ( 0.47 sec) c_27_Co2Si.inp - OK ( 0.48 sec) c_27_CrB.inp - OK ( 0.48 sec) c_27_Cu3Sb.inp - OK ( 0.43 sec) c_27_CuSbS2.inp - OK ( 0.49 sec) c_27_CuTe.inp - OK ( 0.41 sec) c_27_Fe2C.inp - OK ( 0.44 sec) c_27_FeB.inp - OK ( 0.43 sec) c_27_FeS2.inp - OK ( 0.40 sec) c_27_Ga3Pt5.inp - OK ( 0.45 sec) c_27_GeS.inp - OK ( 0.46 sec) c_27_gPu.inp - OK ( 0.46 sec) c_27_HgCl2.inp - OK ( 0.47 sec) c_27_I2.inp - OK ( 0.41 sec) c_27_KCNS.inp - OK ( 0.51 sec) c_27_MgB2C2.inp - OK ( 0.65 sec) c_27_MgB4.inp - OK ( 0.53 sec) c_27_MnP.inp - OK ( 0.50 sec) c_27_MoPt2.inp - OK ( 0.42 sec) c_27_PbCl2.inp - OK ( 0.48 sec) c_27_PtSn4.inp - OK ( 0.44 sec) c_27_ReSi2.inp - OK ( 0.37 sec) c_27_Sb2O3.inp - OK ( 0.45 sec) c_27_Sb2S3.inp - OK ( 0.46 sec) c_27_sGa.inp - OK ( 0.43 sec) c_27_SnS.inp - OK ( 0.45 sec) c_27_SSi2.inp - OK ( 0.39 sec) c_27_TiO2.inp - OK ( 0.53 sec) c_27_TiS2.inp - OK ( 0.43 sec) c_27_TlF.inp - OK ( 0.46 sec) c_28_aHg.inp - OK ( 0.47 sec) c_28_arsenic.inp - OK ( 0.45 sec) c_28_bPo.inp - OK ( 0.46 sec) c_28_CO.inp - OK ( 0.47 sec) c_28_corundum.inp - OK ( 0.49 sec) c_28_CoU.inp - OK ( 0.41 sec) c_28_CuPt.inp - OK ( 0.41 sec) c_28_Ga4Ni.inp - OK ( 0.48 sec) c_28_NH3.inp - OK ( 0.48 sec) c_28_NiSSb.inp - OK ( 0.44 sec) c_29_Al12W.inp - OK ( 0.48 sec) c_29_aN2.inp - OK ( 0.43 sec) c_29_BC8.inp - OK ( 0.44 sec) c_29_bixbyite.inp - OK ( 0.50 sec) c_29_SC16.inp - OK ( 0.42 sec) c_29_skutterudite.inp - OK ( 0.43 sec) c_2_aPu.inp - OK ( 0.48 sec) c_2_Cf.inp - OK ( 0.39 sec) c_2_P2I4.inp - OK ( 0.48 sec) c_31_aMn.inp - OK ( 0.55 sec) c_31_AsCu3S4.inp - OK ( 0.41 sec) c_31_C3Pu2.inp - OK ( 0.44 sec) c_31_cl16.inp - OK ( 0.43 sec) c_31_Cu5Zn8.inp - OK ( 0.52 sec) c_31_Fe4C.inp - OK ( 0.42 sec) c_31_MgAgAs.inp - OK ( 0.41 sec) c_31_MgSnCu4.inp - OK ( 0.44 sec) c_31_SiF4.inp - OK ( 0.45 sec) c_31_sulvanite.inp - OK ( 0.48 sec) c_31_zincblende.inp - OK ( 0.44 sec) c_32_Ag2O.inp - OK ( 0.48 sec) c_32_aPo.inp - OK ( 0.42 sec) c_32_aReO3.inp - OK ( 0.45 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-sym-3 (91 of 423) done in 30.22 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-dcdft-stress N2_t01.inp 327841.0137 OK ( 2.50 sec) N2_t02.inp 327915.2051 OK ( 2.25 sec) N2_t03.inp 327261.4346 OK ( 3.21 sec) N2_t04.inp 327915.2051 OK ( 2.33 sec) N2_t05.inp 276973.1451 OK ( 4.30 sec) N2_t06.inp -5025303.313 OK ( 2.45 sec) N2_t07.inp -5033707.601 OK ( 1.84 sec) N2_t08.inp -5025249.325 OK ( 3.00 sec) N2_t09.inp 687212.874 OK ( 7.65 sec) N2_t10.inp 690331.362 OK ( 7.23 sec) N2_t11.inp -4607465.488 OK ( 4.08 sec) N2_t12.inp -4607641.134 OK ( 4.03 sec) N2_t13.inp -4978537.942 OK ( 3.39 sec) N2_t14.inp -4978538.212 OK ( 3.57 sec) N2_t15.inp -4981203.985 OK ( 5.03 sec) N2_t16.inp -4981203.975 OK ( 5.40 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-dcdft-stress (92 of 423) done in 62.26 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-gw-cubic scGW0_H2O_PBE_default_values.inp 17.2026 OK ( 3.17 sec) evGW_H2O_PBE_default_values.inp 17.5131 OK ( 3.46 sec) G0W0_H2O_PBE_GAPW.inp 16.6989 OK ( 3.47 sec) G0W0_H2O_PBE0.inp 16.7298 OK ( 4.60 sec) G0W0_H2O_PBE0_30_pts.inp 15.6066 OK ( 5.87 sec) G0W0_H2O_PBE0_30_pts_minimax_regularization.inp 15.965 OK ( 5.58 sec) scGW0_and_evGW_H2O_PBE0_trunc_minimax.inp -17.10848901 OK ( 3.48 sec) scGW0_H2O_PBE0_trunc_minimax_RI_HFX.inp -13.19109364 OK ( 3.24 sec) G0W0_H2O_PBE_periodic.inp 16.5512 OK ( 8.01 sec) G0W0_H2O_PBE_cholesky_off.inp 18.9691 OK ( 6.78 sec) G0W0_OH_PBE.inp 11.7935 OK ( 5.97 sec) G0W0_OH_PBE_svd.inp 11.7935 OK ( 5.54 sec) G0W0_OH_PBE_ADMM.inp 11.4881 OK ( 8.10 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-gw-cubic (93 of 423) done in 67.26 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/Fist/regtest-excl-G ethanol_both_rcut10.0_e1-1_v1-1___G.inp -0.06387978907 OK ( 0.50 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_G.inp -0.04744725265 OK ( 0.50 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSG.inp -0.04108895606 OK ( 0.50 sec) ethanol_both_rcut10.0_e1-1_v1-1__SG.inp -0.05752149266 OK ( 0.54 sec) ethanol_both_rcut10.0_e1-1_v1-2___G.inp -0.04857387726 OK ( 0.49 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_G.inp -0.03214134084 OK ( 0.48 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSG.inp -0.02578765968 OK ( 0.51 sec) ethanol_both_rcut10.0_e1-1_v1-2__SG.inp -0.04222019627 OK ( 0.51 sec) ethanol_both_rcut10.0_e1-1_v1-3___G.inp -0.04592522616 OK ( 0.49 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_G.inp -0.02949268975 OK ( 0.46 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSG.inp -0.02314234085 OK ( 0.51 sec) ethanol_both_rcut10.0_e1-1_v1-3__SG.inp -0.03957487745 OK ( 0.48 sec) ethanol_both_rcut10.0_e1-1_v1-4___G.inp -0.04583909047 OK ( 0.56 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_G.inp -0.02940655405 OK ( 0.49 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSG.inp -0.02305635067 OK ( 0.44 sec) ethanol_both_rcut10.0_e1-1_v1-4__SG.inp -0.03948888726 OK ( 0.49 sec) ethanol_both_rcut10.0_e1-2_v1-1___G.inp -0.03582191002 OK ( 0.50 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_G.inp -0.03158246052 OK ( 0.52 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSG.inp -0.02734087286 OK ( 0.45 sec) ethanol_both_rcut10.0_e1-2_v1-1__SG.inp -0.03158032245 OK ( 0.51 sec) ethanol_both_rcut10.0_e1-2_v1-2___G.inp -0.02051599821 OK ( 0.52 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_G.inp -0.01627654871 OK ( 0.44 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSG.inp -0.01203957647 OK ( 0.52 sec) ethanol_both_rcut10.0_e1-2_v1-2__SG.inp -0.01627902607 OK ( 0.55 sec) ethanol_both_rcut10.0_e1-2_v1-3___G.inp -0.01786734712 OK ( 0.45 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_G.inp -0.01362789762 OK ( 0.47 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSG.inp -0.009394257642 OK ( 0.48 sec) ethanol_both_rcut10.0_e1-2_v1-3__SG.inp -0.01363370724 OK ( 0.39 sec) ethanol_both_rcut10.0_e1-2_v1-4___G.inp -0.01778121143 OK ( 0.50 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_G.inp -0.01354176192 OK ( 0.37 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSG.inp -0.009308267461 OK ( 0.44 sec) ethanol_both_rcut10.0_e1-2_v1-4__SG.inp -0.01354771706 OK ( 0.46 sec) ethanol_both_rcut10.0_e1-3_v1-1___G.inp -0.02129298962 OK ( 0.49 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_G.inp -0.01982741541 OK ( 0.51 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSG.inp -0.01876089109 OK ( 0.45 sec) ethanol_both_rcut10.0_e1-3_v1-1__SG.inp -0.0202264653 OK ( 0.47 sec) ethanol_both_rcut10.0_e1-3_v1-2___G.inp -0.005987077806 OK ( 0.44 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_G.inp -0.004521503598 OK ( 0.49 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSG.inp -0.003459594703 OK ( 0.44 sec) ethanol_both_rcut10.0_e1-3_v1-2__SG.inp -0.004925168911 OK ( 0.49 sec) ethanol_both_rcut10.0_e1-3_v1-3___G.inp -0.003338426715 OK ( 0.48 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_G.inp -0.001872852507 OK ( 0.40 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSG.inp -0.0008142758753 OK ( 0.43 sec) ethanol_both_rcut10.0_e1-3_v1-3__SG.inp -0.002279850083 OK ( 0.43 sec) ethanol_both_rcut10.0_e1-3_v1-4___G.inp -0.003252291018 OK ( 0.43 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_G.inp -0.00178671681 OK ( 0.51 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSG.inp -0.0007282856936 OK ( 0.46 sec) ethanol_both_rcut10.0_e1-3_v1-4__SG.inp -0.002193859902 OK ( 0.50 sec) ethanol_both_rcut10.0_e1-4_v1-1___G.inp -0.01378596931 OK ( 0.51 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_G.inp -0.01378596931 OK ( 0.49 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSG.inp -0.01536533103 OK ( 0.47 sec) ethanol_both_rcut10.0_e1-4_v1-1__SG.inp -0.01536533103 OK ( 0.48 sec) ethanol_both_rcut10.0_e1-4_v1-2___G.inp 0.001519942503 OK ( 0.44 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_G.inp 0.001519942503 OK ( 0.43 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSG.inp -6.403464473e-05 OK ( 0.51 sec) ethanol_both_rcut10.0_e1-4_v1-2__SG.inp -6.403464472e-05 OK ( 0.51 sec) ethanol_both_rcut10.0_e1-4_v1-3___G.inp 0.004168593594 OK ( 0.54 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_G.inp 0.004168593594 OK ( 0.42 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSG.inp 0.002581284183 OK ( 0.52 sec) ethanol_both_rcut10.0_e1-4_v1-3__SG.inp 0.002581284183 OK ( 0.45 sec) ethanol_both_rcut10.0_e1-4_v1-4___G.inp 0.004254729291 OK ( 0.49 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_G.inp 0.004254729291 OK ( 0.49 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSG.inp 0.002667274365 OK ( 0.48 sec) ethanol_both_rcut10.0_e1-4_v1-4__SG.inp 0.002667274365 OK ( 0.49 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/Fist/regtest-excl-G (94 of 423) done in 30.64 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-ec-stress N2_t01.inp 326443.5668 OK ( 2.07 sec) N2_t02.inp 326450.5789 OK ( 2.86 sec) N2_t03.inp 325833.1509 OK ( 3.21 sec) N2_t04.inp 327026.9706 OK ( 2.39 sec) N2_t05.inp -4999182.642 OK ( 6.87 sec) N2_t06.inp -5026118.086 OK ( 7.65 sec) N2_t07.inp -5097065.62 OK ( 1.66 sec) N2_t08.inp -4400202.654 OK ( 1.62 sec) N2_t08b.inp -5042434.3 OK ( 2.44 sec) N2_t09.inp -5062002.164 OK ( 4.07 sec) N2_t10.inp -4395820.902 OK ( 3.52 sec) N2_t11.inp -4992817.68 OK ( 3.66 sec) N2_t12.inp -5693682.745 OK ( 6.87 sec) N2_t13.inp -5686938.952 OK ( 5.69 sec) N2_t14.inp -5692088.322 OK ( 6.15 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-ec-stress (95 of 423) done in 60.71 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/SE/regtest H2O-MNDO.inp -351.4106285 OK ( 0.44 sec) c2h4.inp -311.7837339 OK ( 0.51 sec) ch2o.inp -475.5869878 OK ( 0.52 sec) ch4.inp -180.0547149 OK ( 0.43 sec) ch4-restart.inp -180.0547149 OK ( 0.47 sec) h2o.inp -348.5620132 OK ( 0.52 sec) h2o_lsd.inp -348.5620132 OK ( 0.65 sec) h2op.inp -325.3545797 OK ( 0.48 sec) hcn.inp -346.4968612 OK ( 0.46 sec) hf.inp -499.9850666 OK ( 0.63 sec) nh4.inp -256.9896545 OK ( 0.48 sec) st.inp -2068.332961 OK ( 0.99 sec) ch4-ot.inp -180.0547149 OK ( 0.80 sec) h2o_lsd-ot.inp -348.5620131 OK ( 4.07 sec) O-ROKS.inp -316.09952 OK ( 0.45 sec) O2-ROKS.inp -641.5694794 OK ( 0.66 sec) NO2-ROKS.inp -746.4119575 OK ( 0.57 sec) c2h4_rm1.inp -306.7650672 OK ( 0.47 sec) h2op_2.inp -329.2584342 OK ( 0.97 sec) h2po4.inp -2630.346133 OK ( 2.68 sec) geom.inp -5484.981154 OK ( 3.29 sec) b2h6_pm6.inp -191.2693215 OK ( 0.54 sec) ch2o_pm6.inp -440.2305129 OK ( 0.49 sec) hcn_pm6.inp -314.5286831 OK ( 0.57 sec) H2O-MNDOD.inp -351.4106285 OK ( 0.70 sec) hcl.inp -277.9825332 OK ( 0.49 sec) brcl.inp -421.7043924 OK ( 0.52 sec) sih_x.inp -96.26092844 OK ( 0.46 sec) sih_y.inp -96.26092844 OK ( 0.51 sec) tio.inp -349.2495412 OK ( 0.50 sec) tio_noheader.inp -349.2495412 OK ( 0.50 sec) H2O-MNDO-si.inp -351.4106285 OK ( 0.39 sec) H2O-MNDO-si-nc.inp -351.4106285 OK ( 0.48 sec) h2o_gks.inp -312.5023836 OK ( 0.52 sec) h2o_gks_p.inp -312.5025523 OK ( 1.19 sec) h2o_gks_e.inp -312.2850627 OK ( 1.22 sec) ice-ewald-mol.inp -2502.02062 OK ( 0.80 sec) ice-ewald-nomol.inp -2502.02062 OK ( 0.76 sec) ice-ewald-r_cut.inp -2502.018523 OK ( 0.73 sec) dimer_atprop.inp -697.0821151 OK ( 1.36 sec) h2o_vib.inp:Vib_freq 1922.90893 OK ( 3.38 sec) h2o_vib.inp:Vib_frc_const 0.1515236228 OK ( 3.38 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/SE/regtest (96 of 423) done in 40.02 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-sym-2 c_17_PtS.inp - OK ( 0.45 sec) c_17_rutile.inp - OK ( 0.48 sec) c_17_sCrFe.inp - OK ( 0.53 sec) c_17_SeTl.inp - OK ( 0.45 sec) c_17_Si2U3.inp - OK ( 0.46 sec) c_17_SiU3.inp - OK ( 0.43 sec) c_17_TCC.inp - OK ( 0.45 sec) c_17_ThH2.inp - OK ( 0.43 sec) c_17_V4Zn5.inp - OK ( 0.49 sec) c_17_zircon.inp - OK ( 0.47 sec) c_1_AsKSe2.inp - OK ( 0.46 sec) c_1_FeS2.inp - OK ( 0.50 sec) c_21_bainite.inp - OK ( 0.48 sec) c_21_bquartz.inp - OK ( 0.48 sec) c_21_CrSi2.inp - OK ( 0.50 sec) c_21_Mg2Ni.inp - OK ( 0.45 sec) c_22_Al5C3N.inp - OK ( 0.45 sec) c_22_bgraphite.inp - OK ( 0.46 sec) c_22_BN.inp - OK ( 0.41 sec) c_22_moissanite4.inp - OK ( 0.45 sec) c_22_moissanite6.inp - OK ( 0.42 sec) c_22_wurzite.inp - OK ( 0.41 sec) c_23_calcite.inp - OK ( 0.48 sec) c_23_Fe2P.inp - OK ( 0.49 sec) c_23_KAgCN2.inp - OK ( 0.47 sec) c_24_aLa.inp - OK ( 0.38 sec) c_24_AlB4Mg.inp - OK ( 0.49 sec) c_24_AlCCr2.inp - OK ( 0.42 sec) c_24_AlN3Ti4.inp - OK ( 0.46 sec) c_24_AsTi.inp - OK ( 0.47 sec) c_24_BNk.inp - OK ( 0.46 sec) c_24_CaCu5.inp - OK ( 0.40 sec) c_24_CaIn2.inp - OK ( 0.44 sec) c_24_CMo.inp - OK ( 0.43 sec) c_24_CoSn.inp - OK ( 0.43 sec) c_24_Ctb.inp - OK ( 0.47 sec) c_24_Cu2Te.inp - OK ( 0.42 sec) c_24_CuS.inp - OK ( 0.44 sec) c_24_graphite.inp - OK ( 0.46 sec) c_24_hcpA3.inp - OK ( 0.43 sec) c_24_idealo.inp - OK ( 0.38 sec) c_24_InNi2.inp - OK ( 0.43 sec) c_24_lavesC14.inp - OK ( 0.45 sec) c_24_lavesC36.inp - OK ( 0.44 sec) c_24_Li3N.inp - OK ( 0.43 sec) c_24_LiBC.inp - OK ( 0.47 sec) c_24_londsalite.inp - OK ( 0.49 sec) c_24_MoS2.inp - OK ( 0.41 sec) c_24_Na3As.inp - OK ( 0.42 sec) c_24_Ni3Sn.inp - OK ( 0.42 sec) c_24_NiAs.inp - OK ( 0.44 sec) c_24_sHex.inp - OK ( 0.41 sec) c_24_tridymite.inp - OK ( 0.48 sec) c_24_W2B5.inp - OK ( 0.50 sec) c_25_AgAuSe.inp - OK ( 0.45 sec) c_25_AlPS4.inp - OK ( 0.46 sec) c_25_BaS3.inp - OK ( 0.47 sec) c_27_aIrV.inp - OK ( 0.48 sec) c_27_aNp.inp - OK ( 0.45 sec) c_27_aS.inp - OK ( 0.45 sec) c_27_aU.inp - OK ( 0.43 sec) c_27_bP.inp - OK ( 0.44 sec) c_27_C3Cr7.inp - OK ( 0.53 sec) c_27_CaCl2.inp - OK ( 0.47 sec) c_27_CaTiO3.inp - OK ( 0.51 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-sym-2 (97 of 423) done in 29.47 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/LIBTEST/dbm dbm_blocks_01.inp 2.097890895e+10 OK ( 0.62 sec) dbm_blocks_02.inp 2.122917413e+10 OK ( 0.55 sec) dbm_blocks_03.inp 2.156153369e+10 OK ( 0.53 sec) dbm_blocks_04.inp 2.13044391e+10 OK ( 0.52 sec) dbm_blocks_05.inp 2.145548829e+10 OK ( 0.49 sec) dbm_blocks_06.inp 165599.6072 OK ( 0.40 sec) dbm_order_N.inp 1910924.895 OK ( 1.08 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/LIBTEST/dbm (98 of 423) done in 4.19 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/LIBTEST/dbcsr dbcsr_mm_blas.inp - OK ( 0.45 sec) dbcsr_multistack.inp - OK ( 0.48 sec) dbcsr_types.inp - OK ( 0.47 sec) dbcsr_blocks_01.inp 2.097890895e+10 OK ( 0.64 sec) dbcsr_blocks_02.inp 2.122917413e+10 OK ( 0.60 sec) dbcsr_blocks_03.inp 2.156153369e+10 OK ( 0.60 sec) dbcsr_blocks_04.inp 2.13044391e+10 OK ( 0.61 sec) dbcsr_blocks_05.inp 2.145548829e+10 OK ( 0.54 sec) dbcsr_blocks_06.inp 165599.6072 OK ( 0.41 sec) dbcsr_types_01.inp 215164151.1 OK ( 0.49 sec) dbcsr_types_02.inp 215164151.1 OK ( 0.46 sec) dbcsr_types_03.inp 215164151.1 OK ( 0.51 sec) dbcsr_types_04.inp 215164151.1 OK ( 0.44 sec) dbcsr_types_05.inp 215164151.1 OK ( 0.46 sec) dbcsr_io_1.inp - OK ( 0.43 sec) dbcsr_order_N.inp 1910924.895 OK ( 2.58 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/LIBTEST/dbcsr (99 of 423) done in 10.17 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-sym-5 c_8_aquartz.inp - OK ( 0.46 sec) c_8_Fe2P.inp - OK ( 0.47 sec) c_8_gSe.inp - OK ( 0.41 sec) c_8_Ni3S2.inp - OK ( 0.47 sec) c_9_LiNbO3.inp - OK ( 0.49 sec) c_9_moissanite.inp - OK ( 0.42 sec) c_9_NiS.inp - OK ( 0.46 sec) c_s24_CrCl3.inp - OK ( 0.50 sec) G_C1.inp - OK ( 0.39 sec) G_C2h.inp - OK ( 0.40 sec) G_C2.inp - OK ( 0.43 sec) G_C2v.inp - OK ( 0.46 sec) G_C3h.inp - OK ( 0.40 sec) G_C3.inp - OK ( 0.38 sec) G_C3v.inp - OK ( 0.42 sec) G_C4h.inp - OK ( 0.43 sec) G_C4.inp - OK ( 0.43 sec) G_C4v.inp - OK ( 0.44 sec) G_C5h.inp - OK ( 0.43 sec) G_C5.inp - OK ( 0.44 sec) G_C5v.inp - OK ( 0.42 sec) G_C6h.inp - OK ( 0.40 sec) G_C6.inp - OK ( 0.43 sec) G_C6v.inp - OK ( 0.43 sec) G_C7h.inp - OK ( 0.41 sec) G_C7.inp - OK ( 0.46 sec) G_C7v.inp - OK ( 0.41 sec) G_C8h.inp - OK ( 0.40 sec) G_C8.inp - OK ( 0.38 sec) G_C8v.inp - OK ( 0.44 sec) G_Ci.inp - OK ( 0.46 sec) G_Cinfv.inp - OK ( 0.42 sec) G_Cs.inp - OK ( 0.44 sec) G_D2d.inp - OK ( 0.47 sec) G_D2h.inp - OK ( 0.44 sec) G_D2.inp - OK ( 0.46 sec) G_D3d.inp - OK ( 0.44 sec) G_D3h.inp - OK ( 0.44 sec) G_D3.inp - OK ( 0.46 sec) G_D4d.inp - OK ( 0.42 sec) G_D4h.inp - OK ( 0.39 sec) G_D4.inp - OK ( 0.42 sec) G_D5d.inp - OK ( 0.42 sec) G_D5h.inp - OK ( 0.45 sec) G_D5.inp - OK ( 0.37 sec) G_D6d.inp - OK ( 0.44 sec) G_D6h.inp - OK ( 0.47 sec) G_D6.inp - OK ( 0.44 sec) G_D7d.inp - OK ( 0.46 sec) G_D7h.inp - OK ( 0.38 sec) G_D7.inp - OK ( 0.42 sec) G_D8d.inp - OK ( 0.38 sec) G_D8h.inp - OK ( 0.44 sec) G_D8.inp - OK ( 0.44 sec) G_Dinfh.inp - OK ( 0.43 sec) G_Ih.inp - OK ( 0.43 sec) G_I.inp - OK ( 0.48 sec) G_Kh.inp - OK ( 0.39 sec) G_Oh.inp - OK ( 0.45 sec) G_O.inp - OK ( 0.48 sec) G_S4.inp - OK ( 0.45 sec) G_S6.inp - OK ( 0.46 sec) G_S8.inp - OK ( 0.47 sec) G_Td.inp - OK ( 0.45 sec) G_Th.inp - OK ( 0.42 sec) G_T.inp - OK ( 0.43 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-sym-5 (100 of 423) done in 28.62 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/SE/regtest-2-1 H2O-MNDO.inp -351.4106285 OK ( 0.44 sec) c2h4.inp -311.7837339 OK ( 0.43 sec) ch2o.inp -475.5869878 OK ( 0.53 sec) ch4.inp -180.0547149 OK ( 0.47 sec) ch4-restart.inp -180.0547149 OK ( 0.45 sec) h2o.inp -348.5620132 OK ( 0.65 sec) h2o_lsd.inp -348.5620132 OK ( 0.60 sec) h2op.inp -325.3545797 OK ( 0.48 sec) hcn.inp -346.4968612 OK ( 0.44 sec) hf.inp -499.9850666 OK ( 0.59 sec) nh4.inp -256.9896545 OK ( 0.49 sec) st.inp -2068.332961 OK ( 0.86 sec) ch4-ot.inp -180.0547149 OK ( 0.77 sec) h2o_lsd-ot.inp -348.5620131 OK ( 4.15 sec) O-ROKS.inp -316.09952 OK ( 0.45 sec) O2-ROKS.inp -641.5694794 OK ( 0.61 sec) NO2-ROKS.inp -746.4119576 OK ( 0.63 sec) hf_z.inp -499.2811363 OK ( 0.64 sec) h2o_meta.inp -12.75886154 OK ( 2.39 sec) H2O-PDDG.inp -327.8774772 OK ( 0.49 sec) b2h6_pm6.inp -191.2693215 OK ( 0.58 sec) ch2o_pm6.inp -440.2305129 OK ( 0.58 sec) hcn_pm6.inp -314.5286831 OK ( 0.56 sec) md.inp -233.396761 OK ( 2.77 sec) O2-ROKS-PM6.inp -580.1458878 OK ( 0.73 sec) hcl.inp -279.2212295 OK ( 2.96 sec) hcl_ot.inp -279.2245648 OK ( 12.70 sec) hcl_z.inp -279.2140302 OK ( 2.52 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/SE/regtest-2-1 (101 of 423) done in 39.97 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/Fist/regtest-6 NaCl_fe.inp 1.270033791 OK ( 4.16 sec) water_3_ddist.inp 0.01243314906 OK ( 0.73 sec) JAC_distr.inp -123.3535437 OK ( 10.79 sec) H2O-32_PME_distr.inp -0.6115441813 OK ( 0.64 sec) cf_genpot.inp -0.4377479285 OK ( 0.45 sec) Si_tersoff_rcut.inp -4.410687231 OK ( 1.49 sec) Si_tersoff.inp -4.410687231 OK ( 0.72 sec) Si_tersoff_2.inp -1.687751308 OK ( 2.62 sec) Si_tersoff_3.inp -7.597279448 OK ( 0.95 sec) C_tersoff.inp -97.15456117 OK ( 0.78 sec) SiH_tersoff.inp -3.433439655 OK ( 0.53 sec) ethene_colv1_g.inp 0.006465626681 OK ( 0.73 sec) ethene_colv2_g.inp 0.01767438685 OK ( 0.74 sec) nh3-meta-1_g.inp 0.1103559725 OK ( 0.76 sec) water_3_ddist_g.inp 0.01243314906 OK ( 0.76 sec) water_3_dist_g.inp -0.000146090953 OK ( 0.66 sec) water_3_dist_centers.inp 0.0001236953569 OK ( 0.68 sec) water_3_dist_centers2.inp 0.00111776817 OK ( 0.75 sec) water_3_dist_centers3.inp 0.00396688629 OK ( 0.73 sec) cubane_15.inp 0.1143720633 OK ( 0.57 sec) cubane_0.inp 0.1143720633 OK ( 0.55 sec) pdb_kind_mass.inp 2 OK ( 0.44 sec) cf_genpot_debug.inp - OK ( 0.56 sec) uo2_buckmorse_nve.inp -50.76838906 OK ( 0.98 sec) water_3_dist_xyz.inp 0.0003678361904 OK ( 0.72 sec) argon_ext.inp 0.01844193736 OK ( 0.75 sec) extern_pot-test-01.inp -2.373498312 OK ( 0.44 sec) extern_pot-test-02.inp -2.373498312 OK ( 0.49 sec) extern_pot-test-03.inp -2.373498312 OK ( 0.48 sec) siepmann_sprik_top.inp -0.01384878753 OK ( 1.24 sec) siepmann_sprik_fcc.inp -0.005610226234 OK ( 1.13 sec) siepmann_sprik_OH.inp -0.07573957237 OK ( 1.81 sec) siepmann_sprik_H3O.inp -0.05598291509 OK ( 1.66 sec) siepmann_sprik_O.inp -0.05762036807 OK ( 1.71 sec) tabpot_total.inp -2.196556655 OK ( 2.03 sec) tabpot_cgo-cgo.inp 1.822518209 OK ( 2.03 sec) tabpot_cgo-res.inp -6.383543979 OK ( 1.95 sec) tabpot_res-res.inp 2.364469116 OK ( 2.07 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/Fist/regtest-6 (102 of 423) done in 51.27 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-cdft-diag He2-energy-diag.inp -4.892580811 OK ( 1.39 sec) He2-cdft-diag-1.inp -4.526329437 OK ( 1.49 sec) He2-cdft-diag-2.inp -4.526329531 OK ( 1.57 sec) He2-mixed-cdft-diag-1.inp 444.4931577 OK ( 1.24 sec) He2-mixed-cdft-diag-2.inp 0.1208649337 OK ( 1.24 sec) He2-mixed-cdft-diag-3.inp 444.4934713 OK ( 1.20 sec) He2-mixed-cdft-diag-5.inp 444.4934713 OK ( 1.24 sec) He2-mixed-cdft-diag-6.inp 34.27331399 OK ( 1.18 sec) He2-mixed-cdft-diag-7.inp 535.8698733 OK ( 1.13 sec) He2-cdft-alphabeta-diag-1.inp -3.044689113 OK ( 1.44 sec) He2-cdft-alphabeta-diag-2.inp -3.044689418 OK ( 1.38 sec) He2-mixed-cdft-alphabeta-diag-1.inp 5.100790112 OK ( 1.17 sec) He2-cdft-alphabeta-diag-md-1.inp -4.092821225 OK ( 6.83 sec) He2-cdft-alphabeta-diag-md-2.inp -4.332289335 OK ( 5.82 sec) He2-cdft-alphabeta-diag-md-3.inp -3.818257075 OK ( 7.65 sec) He2-cdft-alphabeta-diag-md-4.inp -4.04476455 OK ( 7.18 sec) He2-cdft-alphabeta-diag-3.inp -4.416814537 OK ( 4.21 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-cdft-diag (103 of 423) done in 47.35 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/LIBTEST/misc test_01.inp - OK ( 3.59 sec) test_02.inp - OK ( 1.53 sec) test_pw.inp - OK ( 0.48 sec) test_pw_02.inp - OK ( 0.43 sec) test_pw_03.inp - OK ( 0.45 sec) test_pw_04.inp - OK ( 0.42 sec) test_pw_05.inp - OK ( 0.42 sec) test_cp_fm_gemm_01.inp - OK ( 0.48 sec) test_cp_fm_gemm_02.inp - OK ( 0.48 sec) eig.inp - OK ( 0.42 sec) test_eri_mme_accuracy.inp - OK ( 5.30 sec) test_eri_mme_accuracy_longrange.inp - OK ( 6.15 sec) test_eri_mme_accuracy_yukawa.inp - OK ( 4.87 sec) test_eri_mme_performance.inp - OK ( 1.99 sec) test_minimax.inp - OK ( 0.90 sec) test_shg_integrals_01.inp - OK ( 1.32 sec) test_shg_integrals_02.inp - OK ( 0.85 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/LIBTEST/misc (104 of 423) done in 30.09 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-plus_u H2O-rks-diag.inp 0.008103881426 OK ( 1.36 sec) H2O-rks-otcg.inp 0.008104246197 OK ( 1.73 sec) H2O-uks-diag.inp 0.007082609769 OK ( 1.42 sec) H2O-uks-otcg.inp 0.007082567449 OK ( 2.14 sec) H2O-rks-diag-mulliken.inp 0.0401646103 OK ( 1.55 sec) H2O-rks-otcg-mulliken.inp 0.04016161487 OK ( 3.87 sec) H2O-uks-diag-mulliken.inp 0.04340510176 OK ( 1.47 sec) H2O-uks-otcg-mulliken.inp 0.04340807276 OK ( 6.65 sec) H2O-rks-diag-lowdin.inp 0.07674874415 OK ( 0.98 sec) H2O-rks-otcg-lowdin.inp 0.07674870925 OK ( 0.73 sec) H2O-uks-diag-lowdin.inp 0.08364867485 OK ( 1.04 sec) H2O-uks-otcg-lowdin.inp 0.08364906016 OK ( 1.57 sec) H2O-rks-u_ramping.inp 0.04016322997 OK ( 3.81 sec) H2O-uks-u_ramping.inp 0.04016727343 OK ( 6.09 sec) H2O-rks-u_ramping_reset.inp 0.0401621815 OK ( 4.82 sec) H2O-uks-u_ramping_reset.inp 0.04016674741 OK ( 7.87 sec) H2O-rks-diag_kpforce.inp - OK ( 3.08 sec) H2O-rks-diag-lowdin_force.inp - OK ( 1.32 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-plus_u (105 of 423) done in 51.53 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-debug-4 h2o_dip01.inp -0.150643971 OK ( 10.70 sec) h2o_dip02.inp 0.1490383186 OK ( 2.04 sec) h2o_dip03.inp 0.1490383203 OK ( 1.53 sec) h2o_dip04.inp 0.1278917241 OK ( 2.13 sec) h2o_dip05.inp 0.08046314084 OK ( 3.37 sec) h2o_dip06a.inp 0.09406754787 OK ( 3.57 sec) h2o_dip06.inp 0.1132629666 OK ( 5.04 sec) h2o_dip07.inp 0.1712863223 OK ( 4.85 sec) h2o_dip08.inp 0.150416155 OK ( 4.53 sec) h2o_dip09.inp 0.1010812667 OK ( 5.64 sec) h2o_dip10.inp 0.1506442669 OK ( 2.70 sec) h2o_dip11.inp 0.08046596943 OK ( 5.11 sec) h2o_dip11b.inp 0.1046783639 OK ( 3.94 sec) h2o_dip12.inp 0.3796673249 OK ( 12.70 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-debug-4 (106 of 423) done in 67.85 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-ls-rtp H2O-ls-emd.inp -17.08906866 OK ( 2.42 sec) H2O-ls-emd-ewindow.inp 2.23001755e-06 OK ( 2.25 sec) H2O-ls-emd-ngs.inp -17.05272806 OK ( 1.21 sec) H2O-ls-rtp-bch.inp -17.08907707 OK ( 1.19 sec) H2O-ls-rtp.inp -17.08907733 OK ( 1.99 sec) H2O-ls-rtp-scf-restart.inp -17.08907733 OK ( 0.70 sec) H2O-ls-emd-scf-restart.inp -17.08906866 OK ( 1.09 sec) H2O-ls-emd-mcweeny.inp -17.08906866 OK ( 2.68 sec) H2O-ls-emd-mcweeny-rt-restart.inp -17.08905987 OK ( 1.19 sec) emd-KG.inp -18.11820187 OK ( 1.60 sec) H2plus-ls-rtp.inp -0.5280970645 OK ( 1.32 sec) H2plus-ls-rtp2.inp -0.536241617 OK ( 1.36 sec) H2O-ls-emd-mixing.inp -17.08894042 OK ( 4.67 sec) Ar_mixed_aa_planar-rtp-osc-field.inp -21.07372557 OK ( 15.99 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-ls-rtp (107 of 423) done in 39.67 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-kg H2_MD.inp -3.154884785 OK ( 4.35 sec) H2_MD-2.inp -3.154887395 OK ( 3.94 sec) H2_MD-3.inp -2.128219668 OK ( 2.86 sec) H2-libxc.inp -3.045353064 OK ( 0.68 sec) H2-libxc-gapw.inp -3.351366612 OK ( 1.54 sec) H2-libxc-gapw_xc.inp -3.041149903 OK ( 0.77 sec) H2-libxc-gapw-stress.inp -3.351366612 OK ( 1.59 sec) H2-libxc-gapw_xc-stress.inp -3.041149903 OK ( 0.83 sec) H2-kg-mgga-gapw-stress.inp:M011 -3.35147138 OK ( 1.93 sec) H2-kg-mgga-gapw-stress.inp:M031 -16277.91331 OK ( 1.93 sec) H2-kg-mgga-gapw_xc-stress.inp:M011 -3.041202619 OK ( 0.99 sec) H2-kg-mgga-gapw_xc-stress.inp:M031 -135539.2361 OK ( 0.99 sec) H2-libxc-ot.inp -3.045353064 OK ( 1.35 sec) H2-libxc-diag.inp -3.045353064 OK ( 0.88 sec) geo-phase-1.inp -2.229629661 OK ( 6.43 sec) geo-phase-2.inp - OK ( 0.52 sec) H2_KG-1.inp -3.085715087 OK ( 0.85 sec) H2_KG-1-gapw.inp -3.101412367 OK ( 0.98 sec) H2_KG-1-gapw_xc.inp -3.079835027 OK ( 1.03 sec) H2_KG-1-gapw-stress.inp -3.101412367 OK ( 1.13 sec) H2_KG-1-gapw_xc-stress.inp -3.079835027 OK ( 1.10 sec) H2_KG-2.inp -3.226998418 OK ( 1.81 sec) H2_H2O-xcLC.inp -18.14382555 OK ( 0.94 sec) H2_H2O-xcLLP.inp -18.14353497 OK ( 0.98 sec) H2_H2O-xcPW86.inp -18.14304334 OK ( 0.91 sec) H2_H2O-xcPW91.inp -18.14266822 OK ( 0.91 sec) H2_H2O-xcT92.inp -18.14372464 OK ( 0.98 sec) H2_H2O_ks.inp -18.13022962 OK ( 1.52 sec) H2_H2O_lsks.inp -18.13022586 OK ( 1.44 sec) H2-none.inp -3.359679854 OK ( 1.25 sec) H2_H2O-vdW.inp -18.14900339 OK ( 1.07 sec) H2_H2O-lri.inp 0.000114575841 OK ( 2.67 sec) H2_H2O-kglri.inp -18.31574306 OK ( 2.99 sec) H2_H2O-kglri-gapw.inp -18.31452818 OK ( 5.34 sec) H2_H2O-kglri-gapw_xc.inp -18.31476872 OK ( 5.44 sec) H2_H2O-kglri-gapw-stress.inp -18.314528 OK ( 4.99 sec) H2_H2O-kglri-gapw_xc-stress.inp -18.3147687 OK ( 5.61 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-kg (108 of 423) done in 75.49 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-ot-1 H2O.inp -17.13993295 OK ( 1.45 sec) H2O-print.inp -17.13993294 OK ( 2.08 sec) H2O-OT-1.inp -17.13993289 OK ( 1.28 sec) H2O-OT-2.inp -17.13993271 OK ( 1.01 sec) H2O-OT-3.inp -17.14010566 OK ( 1.73 sec) H2O-OT-4.inp -17.13983665 OK ( 0.88 sec) H2O-OT-5.inp -17.1402812 OK ( 0.66 sec) H2-1.inp -0.956353661 OK ( 1.58 sec) H2-2.inp -0.9315904261 OK ( 1.19 sec) H2-3.inp -0.9576445989 OK ( 1.58 sec) Ar-14.inp -20.95260104 OK ( 0.54 sec) Ar-15.inp -20.94915329 OK ( 0.64 sec) Ar-16.inp -20.95260104 OK ( 0.63 sec) Ar-17.inp -20.9491533 OK ( 1.12 sec) Ar-18.inp -20.95260104 OK ( 0.53 sec) Ar-19.inp -20.9491533 OK ( 0.65 sec) Ar-20.inp -20.95260104 OK ( 0.60 sec) Ar-21.inp -20.9491533 OK ( 0.75 sec) H2O-7.inp -16.61131961 OK ( 0.69 sec) H2O-8.inp -16.81101121 OK ( 2.93 sec) H2O-9.inp -16.81101158 OK ( 1.63 sec) H2O-10.inp -16.81101158 OK ( 0.74 sec) H2O-OT-ASPC-1.inp -17.13993295 OK ( 1.71 sec) H2O-OT-ASPC-2.inp -17.13994191 OK ( 1.29 sec) H2O-OT-ASPC-3.inp -17.13994199 OK ( 1.72 sec) H2O-OT-ASPC-4.inp -17.13994198 OK ( 1.50 sec) H2O-OT-ASPC-5.inp -17.13993069 OK ( 1.18 sec) H2O-OT-ASPC-6.inp -17.13941008 OK ( 1.07 sec) H2O-bs_input.inp -17.13993294 OK ( 1.06 sec) H2O-broyden-1.inp -17.16150836 OK ( 1.78 sec) H2O-broyden-2.inp -17.16049548 OK ( 1.82 sec) H2O-inverse_up.inp -17.14017488 OK ( 1.44 sec) H2O-magnetic.inp - OK ( 0.94 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-ot-1 (109 of 423) done in 40.41 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-kp-2 Ar_1.inp - OK ( 8.68 sec) Ar_2.inp -1055.791708 OK ( 1.02 sec) Ar_3.inp -1055.305264 OK ( 1.04 sec) Al_1_4.inp -8.279315966 OK ( 9.72 sec) Al_1_4_mp.inp -8.27878773 OK ( 9.69 sec) Al_1_4_mv.inp -8.279161634 OK ( 9.00 sec) H_sym.inp - OK ( 4.16 sec) cc1.inp -45.6476139 OK ( 22.21 sec) cc2.inp -46.0362557 OK ( 21.67 sec) C_bs.inp -11.3448794 OK ( 4.20 sec) C_band1.inp -45.08915811 OK ( 5.59 sec) C_band2.inp -45.08915811 OK ( 4.91 sec) C_band3.inp -45.08903831 OK ( 7.24 sec) ccn1.inp 12.8455 OK ( 7.13 sec) ccn2.inp 12.8456 OK ( 9.63 sec) ccn3.inp 3.7586 OK ( 3.48 sec) ccn4.inp 3.7586 OK ( 4.84 sec) cc2_lri.inp -55.63725191 OK ( 13.27 sec) cc2_lri_kpsym.inp -55.63725191 OK ( 12.06 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-kp-2 (110 of 423) done in 159.54 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-sym-1 c_10_aB.inp - OK ( 0.49 sec) c_10_Al3Ni2.inp - OK ( 0.48 sec) c_10_aSm.inp - OK ( 0.45 sec) c_10_BaPtSb.inp - OK ( 0.46 sec) c_10_bB.inp - OK ( 1.02 sec) c_10_Bi2Te3.inp - OK ( 0.49 sec) c_10_bO2.inp - OK ( 0.53 sec) c_10_CaC6.inp - OK ( 0.55 sec) c_10_caswellsiverite.inp - OK ( 0.47 sec) c_10_Fe7W6.inp - OK ( 0.43 sec) c_10_H3Ho.inp - OK ( 0.53 sec) c_10_hgraphite.inp - OK ( 0.46 sec) c_10_LiNbO3.inp - OK ( 0.57 sec) c_10_Mo2B5.inp - OK ( 0.54 sec) c_10_omega.inp - OK ( 0.40 sec) c_10_WC.inp - OK ( 0.44 sec) c_12_Al2CdS4.inp - OK ( 0.39 sec) c_12_BPO4.inp - OK ( 0.50 sec) c_13_MoNi4.inp - OK ( 0.49 sec) c_13_PdS.inp - OK ( 0.46 sec) c_13_Te4Ti5.inp - OK ( 0.45 sec) c_14_cristaobalite.inp - OK ( 0.46 sec) c_14_keatite.inp - OK ( 0.57 sec) c_14_ST12.inp - OK ( 0.48 sec) c_15_BaS3.inp - OK ( 0.33 sec) c_15_chalcopyrite.inp - OK ( 0.41 sec) c_15_PZT.inp - OK ( 0.39 sec) c_15_stannite.inp - OK ( 0.43 sec) c_17_Al2Cu.inp - OK ( 0.46 sec) c_17_Al3Ti.inp - OK ( 0.46 sec) c_17_Al3Zr.inp - OK ( 0.45 sec) c_17_Al4Ba.inp - OK ( 0.43 sec) c_17_anatase.inp - OK ( 0.45 sec) c_17_aPa.inp - OK ( 0.41 sec) c_17_AsCuSiZr.inp - OK ( 0.50 sec) c_17_AuCu.inp - OK ( 0.41 sec) c_17_B50.inp - OK ( 0.73 sec) c_17_bBeO.inp - OK ( 0.49 sec) c_17_BCT5Si.inp - OK ( 0.42 sec) c_17_bNp.inp - OK ( 0.46 sec) c_17_bSn.inp - OK ( 0.42 sec) c_17_bU.inp - OK ( 0.52 sec) c_17_Cu2Sb.inp - OK ( 0.41 sec) c_17_CuTi3.inp - OK ( 0.43 sec) c_17_Ga2Hf.inp - OK ( 0.44 sec) c_17_gCuTi.inp - OK ( 0.46 sec) c_17_HoCoGa5.inp - OK ( 0.46 sec) c_17_In2S3.inp - OK ( 0.48 sec) c_17_In.inp - OK ( 0.43 sec) c_17_Ir3Si.inp - OK ( 0.44 sec) c_17_Mn12Th.inp - OK ( 0.51 sec) c_17_Mn3O4.inp - OK ( 0.49 sec) c_17_MoB.inp - OK ( 0.44 sec) c_17_MoSi2.inp - OK ( 0.44 sec) c_17_N2.inp - OK ( 0.46 sec) c_17_NbNi8.inp - OK ( 0.45 sec) c_17_NbP.inp - OK ( 0.49 sec) c_17_PbO.inp - OK ( 0.46 sec) c_17_PPr4.inp - OK ( 0.55 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-sym-1 (111 of 423) done in 28.10 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/Fist/regtest-4 acn.inp -0.1881815957 OK ( 1.39 sec) nh3-meta-1.inp 0.1103559725 OK ( 0.74 sec) nh3-meta-ref.inp - OK ( 0.65 sec) nh3-meta-ref2.inp - OK ( 0.54 sec) nh3-meta-2.inp 0.1036620339 OK ( 0.78 sec) ethene_colv0.inp 0.006463893109 OK ( 0.73 sec) ethene_colv1.inp 0.006465626681 OK ( 0.82 sec) ethene_colv1_npt.inp 0.001718956888 OK ( 0.88 sec) ethene_colv2.inp 0.01767438685 OK ( 0.82 sec) ethene_colv2_npt.inp 0.003927839725 OK ( 0.78 sec) H2O-32_SPME_fp.inp -0.5735009081 OK ( 1.01 sec) H2O-restraint.inp 0.00160734238 OK ( 0.51 sec) ethene-restraint.inp 0.0008139311331 OK ( 0.63 sec) ethene-restraint2.inp 0.0008139311331 OK ( 0.65 sec) ethene-no-restraint.inp 0.0008004261709 OK ( 0.63 sec) ethene-ck-restraint.inp 0.0008004261709 OK ( 0.55 sec) H2O-restraint_3x3.inp 0.0007691554211 OK ( 0.44 sec) nh3-restraint4x6.inp 0.005036643722 OK ( 0.57 sec) nh3-restraint-fixd.inp 0.002764791319 OK ( 0.57 sec) loop.inp -1.109752142 OK ( 0.72 sec) pentadiene.inp 0.03471293069 OK ( 0.50 sec) cyhex.inp 0.03344674451 OK ( 0.54 sec) cycbut.inp 0.1466999556 OK ( 0.52 sec) H2O-1.inp -0.0001707547128 OK ( 0.50 sec) H2O-2-mul0.inp -0.0001707547128 OK ( 0.49 sec) H2O-2-ovwr.inp -0.0001707547128 OK ( 0.47 sec) H2O-2-multi.inp -0.0001707547128 OK ( 0.51 sec) H2O-2-multi-pw.inp -0.0001707547128 OK ( 0.60 sec) h2o2_amber.inp 0.03791021745 OK ( 0.49 sec) gly_amber.inp -0.007347946905 OK ( 0.53 sec) mol_amber.inp -0.00785339124 OK ( 0.47 sec) acn_respa.inp -0.1612282397 OK ( 1.96 sec) nh3-restraint-fixd-2.inp 0.0010863072 OK ( 0.59 sec) nh3_wat-restraint-fixd-3.inp -0.0061030813 OK ( 0.71 sec) nh3_wat-restraint-fixd-4.inp -0.006103082 OK ( 0.62 sec) nh3_bfgs.inp -6.37288e-05 OK ( 0.59 sec) nh3_bfgs_r.inp -6.37306e-05 OK ( 0.61 sec) ethene_colv1_growth.inp 0.01249728763 OK ( 0.90 sec) ethene_colv1_growth_lim.inp 0.008771620653 OK ( 0.74 sec) H2O-restraint_2.inp 0.0002002514784 OK ( 0.46 sec) H2O-restraint_2r.inp 0.0002322717785 OK ( 0.58 sec) nh3-meta-walks_1.inp 0.000709668226 OK ( 0.71 sec) nh3-meta-walks_2.inp 0.01164271669 OK ( 0.77 sec) nh3-meta-walks_1r.inp 0.009558684015 OK ( 0.85 sec) nh3-meta-walks_2r.inp 0.01466335265 OK ( 0.67 sec) H2O-meta-combine.inp 0.001043487593 OK ( 0.43 sec) lewis.inp -25.42349944 OK ( 0.68 sec) test_combine.inp 0.0009719808228 OK ( 0.77 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/Fist/regtest-4 (112 of 423) done in 32.68 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-stda-force h2o_f01.inp -17.04837835 OK ( 5.48 sec) h2o_f02.inp -17.10271326 OK ( 6.00 sec) h2o_f03.inp -17.00411158 OK ( 5.77 sec) h2o_f04.inp -17.04707452 OK ( 5.52 sec) h2o_f05.inp -17.24250916 OK ( 4.95 sec) h2o_f06.inp -17.24250916 OK ( 5.42 sec) h2o_f07.inp -17.23463664 OK ( 7.00 sec) h2o_f08a.inp -17.23033099 OK ( 6.46 sec) h2o_f08b.inp -17.23207214 OK ( 7.12 sec) CH2O_stda-xtb-s_virtual_shift.inp:TDDFPT_Check_Energy 0.077915833 OK ( 0.53 sec) CH2O_stda-xtb-s_virtual_shift.inp:TDDFPT_Check_Osc_Strength 1.0083285e-11 OK ( 0.53 sec) water_xTB_virtual_shift.inp:TDDFPT_Check_Energy 0.23616331 OK ( 7.29 sec) water_xTB_virtual_shift.inp:TDDFPT_Check_Osc_Strength 0.27440134 OK ( 7.29 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-stda-force (113 of 423) done in 69.36 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-dm-ls-scf-3 H2O-32-dftb-ls-7.inp -65.15650888 OK ( 0.71 sec) H2O-32-dftb-ls-8.inp -65.15650917 OK ( 0.73 sec) H2O-32-dftb-trs4-dyn.inp -32.57418613 OK ( 0.66 sec) H2_curvy-1.inp -27.80868729 OK ( 1.49 sec) H2_curvy-2.inp -27.80868729 OK ( 2.86 sec) H2_curvy-3.inp -27.80868729 OK ( 1.44 sec) H2O-chebyshev-01.inp -32.57418745 OK ( 1.19 sec) H2O-ewindow-01.inp -17.17845907 OK ( 2.24 sec) H2O-dft-ecube.inp -51.49612315 OK ( 2.73 sec) H2O-dipole.inp 0.4862112 OK ( 2.22 sec) H2O-restart-write.inp -51.49612315 OK ( 1.96 sec) H2O-restart-read.inp -51.49612342 OK ( 1.21 sec) H2O-restart-read-curvy.inp -51.49612407 OK ( 1.38 sec) H2O-curvy-prop.inp -17.16392679 OK ( 2.02 sec) H2O-dftb-tc2-1.inp -65.15650935 OK ( 0.65 sec) H2O-dftb-tc2-2.inp -65.15650935 OK ( 0.62 sec) ch4_DIIS-TRS4.inp -7.995026751 OK ( 0.77 sec) cho_DIIS-TRS4.inp -22.13702802 OK ( 1.10 sec) C_TRS4.inp -5.308390294 OK ( 9.58 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-dm-ls-scf-3 (114 of 423) done in 35.57 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-kp-hfx-ri-admm-2 hBN_gpw_pbe0.inp -8.627502655 OK ( 5.74 sec) LiH_gapw_pbex.inp -7.774042232 OK ( 14.20 sec) LiH_gpw_none.inp -5.383857047 OK ( 13.73 sec) LiH_gpw_none_kpsym.inp -5.383857047 OK ( 13.71 sec) hBN_gapw_lsd_stress.inp -12454.89248 OK ( 8.27 sec) diamond_admmp.inp -8.24488391 OK ( 7.40 sec) diamond_admms.inp -79.73800488 OK ( 8.06 sec) diamond_admmq.inp -50181.3878 OK ( 8.17 sec) H_debug.inp - OK ( 16.25 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-kp-hfx-ri-admm-2 (115 of 423) done in 95.52 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-nmr-6 ch4-gapw-1.inp 332.896 OK ( 1.93 sec) ch4-gapw-2.inp 333.015 OK ( 1.00 sec) ch4-gapw-3.inp 333.051 OK ( 1.90 sec) ch4-gapw-4.inp 333.493 OK ( 1.77 sec) ch4-gapw-5.inp 290.901 OK ( 1.16 sec) no-gapw-1.inp 1634.5 OK ( 3.10 sec) no-gapw-2.inp 13170.6 OK ( 1.45 sec) no-gapw-3.inp 13191.1 OK ( 1.97 sec) no-gapw-4.inp 333.318 OK ( 3.23 sec) no-gapw-5.inp 16350.1 OK ( 1.41 sec) ch4-gapw-1-distributed.inp 332.896 OK ( 1.71 sec) ch4-gapw-1-replicated.inp 332.896 OK ( 1.77 sec) no-gapw-1-distributed.inp 1634.62 OK ( 3.73 sec) no-gapw-1-replicated.inp 1586.56 OK ( 3.66 sec) w2_qmmm-1.inp 229.358 OK ( 1.68 sec) w2_qmmm-2.inp 230.058 OK ( 1.48 sec) w2_qmmm-3.inp 230.14 OK ( 1.03 sec) ch4-gapw-gpw-1.inp 163.314 OK ( 0.92 sec) no-gapw-gpw-1.inp 1618.59 OK ( 1.07 sec) h2-gapw-1.inp 23.6339 OK ( 0.79 sec) ch3m-gapw-1.inp 424.976 OK ( 1.51 sec) ch3p-gapw-1.inp 692.084 OK ( 1.63 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-nmr-6 (116 of 423) done in 39.92 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QMMM/SE/regtest water_3.inp -12.77734717 OK ( 0.76 sec) mol.inp -71.38319575 OK ( 9.19 sec) h2_dbg_0.inp -0.007521270062 OK ( 0.54 sec) h2_dbg_1.inp 0.07449104436 OK ( 0.60 sec) h2_dbg_-2_2.inp -316.5142764 OK ( 0.48 sec) h2_dbg_-2.inp -14.74473538 OK ( 0.47 sec) water_3_fdbg.inp -348.9415046 OK ( 1.44 sec) water_3_fdbg_inv.inp -352.1282891 OK ( 1.28 sec) water_3_full.inp -12.81907199 OK ( 0.89 sec) water_3_full_num.inp -12.81907197 OK ( 0.89 sec) water_3_NOwalls.inp -12.79070273 OK ( 2.63 sec) water_3_walls.inp -12.77641355 OK ( 3.01 sec) water_3_walls_q.inp -12.78669775 OK ( 2.85 sec) zwitt.inp -33.63388758 OK ( 2.94 sec) mol_CSVR_gen1.inp -37.69049291 OK ( 4.39 sec) mol_CSVR_gen2.inp -37.67509074 OK ( 4.54 sec) mol_CSVR_gen3.inp -37.7007452 OK ( 4.36 sec) mol_sph_cut.inp -70.70969683 OK ( 4.85 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QMMM/SE/regtest (117 of 423) done in 46.10 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/Fist/regtest-1-4 multipole_dip_qu.dbg_f.inp 0.04511253985 OK ( 0.98 sec) multipole_dip_qu.dbg_f_real.inp 0.04511287382 OK ( 3.26 sec) multipole_dip_qu.dbg_f_rec.inp -2.068221929 OK ( 1.35 sec) multipole_dipole.dbg_f.inp -0.3863523169 OK ( 1.23 sec) multipole_dipole.dbg_f_real.inp -0.3863519829 OK ( 1.14 sec) multipole_dipole.dbg_f_rec.inp -0.3875468693 OK ( 1.83 sec) multipole_quadrupole.dbg_f.inp -0.9649256212 OK ( 1.27 sec) multipole_quadrupole.dbg_f_real.inp -0.9649256212 OK ( 2.83 sec) multipole_quadrupole.dbg_f_rec.inp -1.026475286 OK ( 2.19 sec) deca_ala_avg2.inp -1.046403931 OK ( 0.86 sec) deca_ala_noavg.inp -1.036150905 OK ( 0.72 sec) multipole_ch_dip.dbg_st.inp 1.3963e-08 OK ( 1.48 sec) multipole_ch_dip_qu.dbg_st.inp 3.6264e-08 OK ( 1.08 sec) multipole_ch_qu.dbg_st.inp 5.137e-08 OK ( 0.89 sec) multipole_charge.dbg_st.inp 1.737e-09 OK ( 0.55 sec) multipole_dip_qu.dbg_st.inp 3.259e-08 OK ( 1.01 sec) multipole_dipole.dbg_st.inp 1.0655e-08 OK ( 1.46 sec) multipole_quadrupole.dbg_st.inp 5.7906e-08 OK ( 1.43 sec) water_charge_no_array.inp -0.0003964367484 OK ( 1.06 sec) water_charge_array.inp -0.0003964367484 OK ( 0.96 sec) water_charge_no_array_ewald.inp -0.0003964974328 OK ( 0.93 sec) water_charge_array_ewald.inp -0.0003964974328 OK ( 1.01 sec) water_charge_no_array_pme.inp -0.0003964366851 OK ( 1.21 sec) water_charge_array_pme.inp -0.0003964366851 OK ( 1.26 sec) argon_atprop.inp -0.2112299639 OK ( 1.08 sec) water_atprop_spme.inp 0.003747604587 OK ( 1.06 sec) water_atprop_pme.inp 0.003755557608 OK ( 1.30 sec) water_atprop_ewald.inp 0.003756647045 OK ( 1.00 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/Fist/regtest-1-4 (118 of 423) done in 36.40 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-tddfpt-static CH3_tddfpt_smeared_occ.inp:TDDFPT_Check_Energy 0.4909475 OK ( 2.00 sec) CH3_tddfpt_smeared_occ.inp:TDDFPT_Check_Osc_Strength 0.15958992 OK ( 2.00 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-tddfpt-static (119 of 423) done in 4.01 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/xTB/regtest-1 ch2o.inp -7.844565703 OK ( 1.00 sec) ch2o_geo.inp -7.846529422 OK ( 0.57 sec) ch2o_lsd.inp -7.196501824 OK ( 1.41 sec) ch2o_smear.inp -7.197538504 OK ( 1.29 sec) tmol.inp -41.90845661 OK ( 0.75 sec) h2.inp -1.034582236 OK ( 0.60 sec) h2_kab.inp -0.9981670761 OK ( 0.67 sec) h2o-md.inp -185.1438361 OK ( 8.31 sec) h2o_str.inp -5.765246732 OK ( 1.85 sec) h2o_strsym.inp - OK ( 1.53 sec) h2o-atprop.inp -185.1626001 OK ( 8.03 sec) h2o-atprop0.inp -187.4549931 OK ( 1.35 sec) si_geo.inp -14.51194887 OK ( 1.88 sec) si_kp.inp -14.73191475 OK ( 9.20 sec) h2o_dimer.inp -11.54506384 OK ( 1.21 sec) ghost.inp -1.034582219 OK ( 0.47 sec) tcif.inp -27.71649843 OK ( 0.59 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/xTB/regtest-1 (120 of 423) done in 40.72 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-libxc H2O-hybrid-b3lyp_libxc_uks.inp -76.41035427 OK ( 2.31 sec) H2O-hybrid-b3lyp_libxc.inp -76.41035427 OK ( 2.30 sec) H2O-hybrid-wb97mv-libxc.inp -76.39611446 OK ( 3.61 sec) H2O-hybrid-cam-lda0.inp -76.47215215 OK ( 1.95 sec) H2O-tpssx_libxc.inp -33.88300963 OK ( 1.40 sec) diamond_br89_libxc_uks.inp -11.06630329 OK ( 7.41 sec) diamond_br89_libxc.inp -11.06581139 OK ( 5.76 sec) H2O-tpss_lsd.inp -34.34060246 OK ( 3.45 sec) H2O-hybrid-wb97x2lp-libxc.inp -16.8994937 OK ( 3.51 sec) H2O-hybrid-wb97x2tqz-libxc.inp -16.91942375 OK ( 3.19 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-libxc (121 of 423) done in 34.90 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-tddfpt-rse-1 h2o_01.inp:TDDFPT_Check_Energy 0.87482652 OK ( 1.68 sec) h2o_01.inp:TDDFPT_Check_Osc_Strength 0.35029742 OK ( 1.68 sec) h2o_02.inp:TDDFPT_Check_Energy 26.436552 OK ( 1.57 sec) h2o_02.inp:TDDFPT_Check_Osc_Strength 0.034649099 OK ( 1.57 sec) h2o_03.inp:TDDFPT_Check_Energy 0.48948289 OK ( 1.55 sec) h2o_03.inp:TDDFPT_Check_Osc_Strength 0.069340881 OK ( 1.55 sec) h2o_04.inp:TDDFPT_Check_Energy 27.181802 OK ( 3.59 sec) h2o_04.inp:TDDFPT_Check_Osc_Strength 0.040832168 OK ( 3.59 sec) h2o_05.inp:TDDFPT_Check_Energy 0.6565553 OK ( 2.27 sec) h2o_05.inp:TDDFPT_Check_Osc_Strength 0.24003182 OK ( 2.27 sec) h2o_06.inp:TDDFPT_Check_Energy 27.183828 OK ( 3.95 sec) h2o_06.inp:TDDFPT_Check_Osc_Strength 0.039939287 OK ( 3.95 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-tddfpt-rse-1 (122 of 423) done in 29.23 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-tddfpt-os H2O_df0.inp:TDDFPT_Check_Energy 0.59300779 OK ( 0.90 sec) H2O_df0.inp:TDDFPT_Check_Osc_Strength 0.3026024 OK ( 0.90 sec) H2O_df1.inp:TDDFPT_Check_Energy 0.59300779 OK ( 0.86 sec) H2O_df1.inp:TDDFPT_Check_Osc_Strength 0.3026024 OK ( 0.86 sec) H2O_df2.inp:TDDFPT_Check_Energy 0.59300779 OK ( 0.87 sec) H2O_df2.inp:TDDFPT_Check_Osc_Strength 43.764688 OK ( 0.87 sec) H2O_df3.inp:TDDFPT_Check_Energy 0.59300779 OK ( 0.88 sec) H2O_df3.inp:TDDFPT_Check_Osc_Strength 2.0716472 OK ( 0.88 sec) H2O_df4.inp:TDDFPT_Check_Energy 0.59300779 OK ( 0.92 sec) H2O_df4.inp:TDDFPT_Check_Osc_Strength 0.34970609 OK ( 0.92 sec) NO_df0.inp:TDDFPT_Check_Energy 0.31464224 OK ( 3.40 sec) NO_df0.inp:TDDFPT_Check_Osc_Strength 0.00043376801 OK ( 3.40 sec) NO_df1.inp:TDDFPT_Check_Energy 0.31464224 OK ( 3.77 sec) NO_df1.inp:TDDFPT_Check_Osc_Strength 0.00043376801 OK ( 3.77 sec) NO_df2.inp:TDDFPT_Check_Energy 0.31464224 OK ( 3.28 sec) NO_df2.inp:TDDFPT_Check_Osc_Strength 0.18406189 OK ( 3.28 sec) NO_df3.inp:TDDFPT_Check_Energy 0.31464224 OK ( 3.66 sec) NO_df3.inp:TDDFPT_Check_Osc_Strength 0.00043785886 OK ( 3.66 sec) NO_df4.inp:TDDFPT_Check_Energy 0.31464224 OK ( 3.63 sec) NO_df4.inp:TDDFPT_Check_Osc_Strength 0.00020832769 OK ( 3.63 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-tddfpt-os (123 of 423) done in 44.32 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-rpa-cubic-scaling-2 H2O_md.inp -17.13927411 OK ( 4.25 sec) H2O_md_periodic.inp -17.15231032 OK ( 15.88 sec) H2O_dh_admm.inp -17.3969899 OK ( 5.16 sec) H2O_dh_meta.inp -17.17027964 OK ( 4.43 sec) H2O_dh_stress.inp 247150.9757 OK ( 6.56 sec) CH3_md_admm.inp -7.3584429 OK ( 6.86 sec) CH3_md_periodic.inp -6.826364547 OK ( 9.03 sec) H2O_added_mos.inp - OK ( 6.00 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-rpa-cubic-scaling-2 (124 of 423) done in 58.17 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-gw-kpoints G0W0_kpoints_in_self_energy.inp 12.4044 OK ( 8.60 sec) G0W0_kpoints_in_self_energy_at_HSE06.inp 13.1174 OK ( 10.31 sec) G0W0_kpoints_in_self_energy_RI_overlap.inp 12.1041 OK ( 7.83 sec) G0W0_kpoints_in_self_energy_Sigmax_from_four_center_HFX.inp 15.6799 OK ( 4.74 sec) G0W0_kpoints_in_self_energy_Sigmax_from_four_center_HFX_ADMM.inp 15.7555 OK ( 5.60 sec) G0W0_kpoints_in_self_energy_gap_printing.inp 18.7767 OK ( 8.27 sec) G0W0_kpoints_in_self_energy_open_shell.inp:E_G0W0_alpha_gap_old 13.9024 OK ( 4.64 sec) G0W0_kpoints_in_self_energy_open_shell.inp:E_G0W0_beta_gap_old 27.5399 OK ( 4.64 sec) G0W0_IH_SOC.inp 16.7329 OK ( 2.76 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-gw-kpoints (125 of 423) done in 57.40 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-debug-1 h2o_dipole.inp 0.9089276367 OK ( 4.89 sec) h2o_polar.inp 16.63476914 OK ( 4.38 sec) h2o_pdip.inp 0.9610185618 OK ( 3.64 sec) h2o_periodic.inp 13.97414407 OK ( 4.57 sec) h2o_gga.inp 16.51424715 OK ( 9.06 sec) h2o_gapw.inp 17.06084534 OK ( 5.78 sec) h2o_gapw_xc.inp 17.06560589 OK ( 6.18 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-debug-1 (126 of 423) done in 38.50 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-nmr-uks-1 O2-UKS-NMR-1.inp 681.085 OK ( 3.51 sec) O2-UKS-NMR-2.inp 681.487 OK ( 4.08 sec) O2-UKS-NMR-3.inp 681.339 OK ( 4.24 sec) O2-UKS-NMR-4.inp 714.229 OK ( 1.95 sec) O2-UKS-NMR-5.inp 681.439 OK ( 4.34 sec) O2-UKS-NMR-6.inp 681.487 OK ( 4.45 sec) O2-UKS-NMR-7.inp 681.278 OK ( 4.32 sec) O2-UKS-NMR-8.inp 681.487 OK ( 4.19 sec) O2-UKS-NMR-9.inp 681.319 OK ( 4.36 sec) O2-UKS-NMR-10.inp 681.084 OK ( 4.38 sec) O2-UKS-NMR-11.inp 681.439 OK ( 4.57 sec) O2-UKS-NMR-12.inp 683.008 OK ( 4.18 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-nmr-uks-1 (127 of 423) done in 48.56 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-mp2-grad-1 H2O_grad_mme.inp -16.76697312 OK ( 7.11 sec) H2O_grad_gpw.inp -16.99004937 OK ( 6.18 sec) H2O_grad_gpw_chol_off.inp -16.98058417 OK ( 6.07 sec) H2O_grad_gpw_single_group.inp -16.99004937 OK ( 6.10 sec) HF_dipole.inp -24.66045466 OK ( 3.19 sec) H2_H2_no_freeHFX.inp -2.30743215 OK ( 3.41 sec) H2_MP2_debug.inp -1.146241032 OK ( 9.68 sec) H2O_grad_ri-hfx.inp -16.76437046 OK ( 7.45 sec) H2O_grad_blksize.inp -16.99004937 OK ( 6.47 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-mp2-grad-1 (128 of 423) done in 55.65 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-tddfpt-stda CH2O_tddfpt_stda-s-1.inp:TDDFPT_Check_Energy 0.34988521 OK ( 2.62 sec) CH2O_tddfpt_stda-s-1.inp:TDDFPT_Check_Osc_Strength 0.087968314 OK ( 2.62 sec) CH2Oplus_tddfpt_stda-lsd.inp:TDDFPT_Check_Energy 0.2121448 OK ( 6.25 sec) CH2Oplus_tddfpt_stda-lsd.inp:TDDFPT_Check_Osc_Strength 0.05544372 OK ( 6.25 sec) CH2O_tddfpt_stda-pbe-s.inp:TDDFPT_Check_Energy 0.12545206 OK ( 2.07 sec) CH2O_tddfpt_stda-pbe-s.inp:TDDFPT_Check_Osc_Strength 5.5661941e-07 OK ( 2.07 sec) CH2O_tddfpt_stda-pbe-s_doexchange.inp:TDDFPT_Check_Energy 0.15510492 OK ( 2.24 sec) CH2O_tddfpt_stda-pbe-s_doexchange.inp:TDDFPT_Check_Osc_Strength 1.8310196e-08 OK ( 2.24 sec) CH2O_tddfpt_stda-xtb-s.inp:TDDFPT_Check_Energy 0.15048266 OK ( 0.55 sec) CH2O_tddfpt_stda-xtb-s.inp:TDDFPT_Check_Osc_Strength 2.2529031e-11 OK ( 0.55 sec) CH2O_stda-xtb-s.inp:TDDFPT_Check_Energy 0.077915833 OK ( 0.61 sec) CH2O_stda-xtb-s.inp:TDDFPT_Check_Osc_Strength 1.0083285e-11 OK ( 0.61 sec) CH2O_stda-dip.inp:TDDFPT_Check_Energy 0.077915833 OK ( 0.54 sec) CH2O_stda-dip.inp:TDDFPT_Check_Osc_Strength 1.0083285e-11 OK ( 0.54 sec) H2O_tddfpt_stda-pbe-s.inp:TDDFPT_Check_Energy 0.59965755 OK ( 1.65 sec) H2O_tddfpt_stda-pbe-s.inp:TDDFPT_Check_Osc_Strength 0.29153549 OK ( 1.65 sec) H2Oplus_tddfpt_stda-pbe-lsd.inp:TDDFPT_Check_Energy 0.4633292 OK ( 2.60 sec) H2Oplus_tddfpt_stda-pbe-lsd.inp:TDDFPT_Check_Osc_Strength 0.49007769 OK ( 2.60 sec) H2O_tddfpt_stda-pbe-t.inp:TDDFPT_Check_Energy 0.59556514 OK ( 1.71 sec) H2O_tddfpt_stda-pbe-t.inp:TDDFPT_Check_Osc_Strength - OK ( 1.71 sec) H2O_tddfpt_stda-pbe0-s.inp:TDDFPT_Check_Energy 0.63739107 OK ( 2.20 sec) H2O_tddfpt_stda-pbe0-s.inp:TDDFPT_Check_Osc_Strength 0.28237239 OK ( 2.20 sec) H2O_tddfpt_stda-pbe0-t.inp:TDDFPT_Check_Energy 0.63348851 OK ( 2.29 sec) H2O_tddfpt_stda-pbe0-t.inp:TDDFPT_Check_Osc_Strength - OK ( 2.29 sec) H2O_tddfpt_stda-s-1.inp:TDDFPT_Check_Energy 0.17314732 OK ( 0.95 sec) H2O_tddfpt_stda-s-1.inp:TDDFPT_Check_Osc_Strength 13.595821 OK ( 0.95 sec) NO_tddfpt_stda-s-1.inp:TDDFPT_Check_Energy 0.37561348 OK ( 2.12 sec) NO_tddfpt_stda-s-1.inp:TDDFPT_Check_Osc_Strength 0.043014553 OK ( 2.12 sec) water_xTB.inp:TDDFPT_Check_Energy 0.12591628 OK ( 5.26 sec) water_xTB.inp:TDDFPT_Check_Osc_Strength 0.51465005 OK ( 5.26 sec) water_xTBi_NTO.inp:TDDFPT_Check_Energy 0.12591628 OK ( 5.22 sec) water_xTBi_NTO.inp:TDDFPT_Check_Osc_Strength 0.51465005 OK ( 5.22 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-tddfpt-stda (129 of 423) done in 77.75 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-hfx-periodic H2O-trunc-2.inp -75.99943504 OK ( 1.93 sec) H2O-trunc-auto.inp -75.99943504 OK ( 2.03 sec) H2O-coul-0.inp -76.02314791 OK ( 1.59 sec) H2O-trunc-auto-md.inp -75.23859767 OK ( 2.85 sec) CH3-trunc-auto.inp -39.13005531 OK ( 2.05 sec) CH3-trunc-1.inp -39.3611631 OK ( 2.39 sec) CH3-trunc-auto-md.inp -38.72643021 OK ( 4.10 sec) CH3-coul-0.inp -39.3991023 OK ( 2.24 sec) h2o-respa.inp -76.02310919 OK ( 8.98 sec) h2o-respa_restart.inp -76.02267217 OK ( 6.39 sec) H2O-id-auto.inp -88.00800459 OK ( 1.60 sec) graphene_periodic_XY.inp -77.25992466 OK ( 1.76 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-hfx-periodic (130 of 423) done in 37.91 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-gapw H2O-gapw-gth.inp -17.16034506 OK ( 0.81 sec) H2O-gapw-all.inp -75.88129901 OK ( 0.86 sec) H2O-gapw-all_localize.inp 7.028820965 OK ( 0.62 sec) H2O-gapw-all_localize_crazy.inp 7.028820964 OK ( 0.67 sec) H2O-gapw-all_loc_list.inp 6.987603746 OK ( 0.60 sec) H2O-gapwxc-gth.inp -17.16421781 OK ( 1.07 sec) H2S-gapw.inp -11.26886318 OK ( 0.75 sec) HF_gapw_all_LB.inp -98.78814781 OK ( 0.76 sec) OF_gapw_all_lsd_LB.inp -174.1009374 OK ( 1.38 sec) H-gapw-all.inp -0.4930318067 OK ( 0.64 sec) He2-all.inp -5.004295225 OK ( 1.04 sec) He2-all-md.inp -5.0291507 OK ( 2.16 sec) H2O-gapw-gth-pvh.inp -17.16034506 OK ( 0.75 sec) H2O-gapw-all_noortho.inp -75.88145711 OK ( 1.21 sec) H2O-gapw-all_localize_noortho.inp 7.031761159 OK ( 0.70 sec) H2O-gapw-all_localize_crazy_noortho.inp 7.031761168 OK ( 0.74 sec) Be_GAPW.inp -14.78558414 OK ( 0.73 sec) Be_GAPW_fine_xc.inp -14.78689909 OK ( 0.98 sec) Na_atom.inp -154.8056356 OK ( 2.16 sec) h2o_dist.inp -17.10541211 OK ( 1.50 sec) H2S-gapw-gop.inp -11.25667349 OK ( 1.12 sec) H2S-gapw-ot.inp -11.0331865 OK ( 0.82 sec) H2S-gapw-gop-ot.inp -11.25777226 OK ( 1.19 sec) xrd.inp - OK ( 1.04 sec) HF_gapw_TPSS.inp -100.3825613 OK ( 2.75 sec) HF_voronoi.inp -24.76685071 OK ( 4.00 sec) HF_all_voronoi.inp -99.8189293 OK ( 2.15 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-gapw (131 of 423) done in 33.22 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-ot-2 N3-1.inp -29.59821176 OK ( 0.64 sec) N3-2.inp -29.65939373 OK ( 1.56 sec) N3-3.inp -29.49122674 OK ( 1.87 sec) N3-4.inp -29.2153556 OK ( 1.84 sec) N3-5.inp -29.50709985 OK ( 3.45 sec) N3-6.inp -29.4719005 OK ( 1.95 sec) N3-7.inp -29.3532816 OK ( 2.23 sec) N3-8.inp -27.52917559 OK ( 1.54 sec) N3-9.inp -29.51855389 OK ( 1.13 sec) N3-10.inp -29.76885497 OK ( 0.90 sec) H2O-sic-ad-1.inp -16.09479367 OK ( 0.75 sec) H2O-sic-ad-2.inp -16.19214133 OK ( 1.09 sec) H-1.inp -0.4874805213 OK ( 0.65 sec) H-2.inp -0.4874758872 OK ( 0.61 sec) H2O-1.inp -15.4223921 OK ( 0.64 sec) H2O.inp -17.16150636 OK ( 1.12 sec) H2O-dist-1.inp -34.28553811 OK ( 0.69 sec) H2O-dist-2.inp -34.28553811 OK ( 0.75 sec) H2O-dist-3.inp -34.28553811 OK ( 0.75 sec) H2O-dist-4.inp -34.28553811 OK ( 0.75 sec) H2O-dist-8.inp -33.4701239 OK ( 0.60 sec) H2_trip.inp -0.7174062327 OK ( 1.01 sec) C-sic-1.inp -5.301453041 OK ( 1.69 sec) C-sic-2.inp -5.327605754 OK ( 1.19 sec) C_ot.inp -5.337464545 OK ( 0.66 sec) C_fermi.inp -5.341092846 OK ( 0.68 sec) Al_fermi.inp -8.172968387 OK ( 1.64 sec) H2O-plan-2.inp - OK ( 1.03 sec) H2O-plan-3.inp - OK ( 1.10 sec) H2O-broy.inp -15.92280593 OK ( 0.78 sec) H2O-dist-17.inp -33.4701239 OK ( 0.61 sec) CH4-1.inp -7.945068706 OK ( 4.16 sec) CH4-2.inp -7.945068706 OK ( 3.29 sec) CH4-3.inp -7.945068706 OK ( 2.46 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-ot-2 (132 of 423) done in 45.77 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-xc 1He_PBE.inp -2.892132545 OK ( 0.45 sec) 1He_PBEsol.inp -2.857059742 OK ( 0.41 sec) 1He_PBE0.inp -2.894541926 OK ( 0.48 sec) 1He_PBEsol0.inp -2.870771313 OK ( 0.48 sec) 3He_PBE.inp -1.898978065 OK ( 0.39 sec) 3He_PBEsol.inp -1.865368394 OK ( 0.47 sec) 3He_PBE0.inp -1.898189559 OK ( 0.44 sec) 3He_PBEsol0.inp -1.874085009 OK ( 0.44 sec) 1Ne_PBE.inp -128.8312029 OK ( 0.45 sec) 1Ne_PBEsol.inp -128.4920821 OK ( 0.42 sec) 1Ne_PBE0.inp -128.8360414 OK ( 0.48 sec) 1Ne_PBEsol0.inp -128.5969814 OK ( 0.46 sec) 1H2_PBE.inp -1.158884432 OK ( 6.44 sec) 3H2_PBE.inp -0.7952706724 OK ( 11.42 sec) 1H2_PBEsol.inp -1.140600615 OK ( 7.64 sec) 3H2_PBEsol.inp -0.7757007453 OK ( 10.89 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-xc (133 of 423) done in 41.76 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/Fist/regtest-5 JAC.inp -123.3535437 OK ( 10.03 sec) JAC_us.inp -123.3028415 OK ( 10.15 sec) JAC_gen.inp -125.3316819 OK ( 11.08 sec) arginine.inp 0.1094507244 OK ( 0.57 sec) arginine0.inp 0.1152673853 OK ( 0.58 sec) arginine_crossC.inp 0.1152673853 OK ( 0.61 sec) water_reord.inp 0.001837009433 OK ( 0.78 sec) phenobenz.inp 0.2187388483 OK ( 0.62 sec) liquid.inp -85.77479499 OK ( 1.64 sec) wat125.inp -2.014827862 OK ( 1.01 sec) wat125_Tanneal.inp 125.766658 OK ( 0.93 sec) wat125_Tanneal_restart.inp 443.013117 OK ( 1.01 sec) argon_GENPOT.inp -0.2112299542 OK ( 0.97 sec) H2O-1-GENPOT.inp -0.0001707547128 OK ( 0.53 sec) H2O-1-GENPOT-2.inp -0.0001707547128 OK ( 0.53 sec) argon_GENPOT_fcc-ql.inp 0.7372533149 OK ( 0.75 sec) H2OFe-5_75.inp -4.640857361 OK ( 2.71 sec) acn-2.inp - OK ( 1.33 sec) H2OFe-5_75-2.inp - OK ( 2.23 sec) I3.inp 13.03987398 OK ( 0.67 sec) water_tip4p.inp -0.01113905294 OK ( 1.36 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/Fist/regtest-5 (134 of 423) done in 50.10 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/SE/regtest-3-2 H2_check.inp -0.0371156628 OK ( 0.47 sec) O2.inp -23.35034419 OK ( 2.09 sec) H2O-3.inp -23.37414918 OK ( 6.38 sec) N3-rp_colvar.inp -270.2156344 OK ( 6.56 sec) Periclase.inp -44.9984819 OK ( 2.66 sec) Periclase_2.inp -42.82308223 OK ( 6.89 sec) H2O-MNDO-KDSOd.inp -351.3790806 OK ( 2.43 sec) LM-KSDO.inp -5270.281693 OK ( 3.48 sec) LM-KSDO-D.inp -5270.377102 OK ( 4.88 sec) SiO2.inp -2190.754856 OK ( 8.71 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/SE/regtest-3-2 (135 of 423) done in 44.54 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-almo-2 almo-fullx.inp -137.6538696 OK ( 2.33 sec) almo-no-deloc.inp -137.5573048 OK ( 2.01 sec) s-almo-no-deloc.inp -376.101217 OK ( 3.37 sec) s-almo-no-deloc-odd-ne.inp -115.2556113 OK ( 4.06 sec) FH-chain.inp -98.10832 OK ( 2.42 sec) ion-pair.inp -115.0062797 OK ( 16.80 sec) LiF.inp -127.5393195 OK ( 6.79 sec) zero-electron-frag.inp -98.72860526 OK ( 3.52 sec) matrix-iterate.inp -127.3791245 OK ( 7.70 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-almo-2 (136 of 423) done in 49.01 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-dft-vdw-corr-3 argon05.inp -85.02754473 OK ( 3.31 sec) argon06.inp -85.18920857 OK ( 1.94 sec) argon07.inp -85.02497818 OK ( 4.55 sec) argon08.inp -85.02306261 OK ( 4.43 sec) argon09.inp -85.02787776 OK ( 2.86 sec) argon10.inp -85.0278647 OK ( 2.71 sec) argon11.inp -84.67837137 OK ( 4.21 sec) argon12.inp -84.67843112 OK ( 5.10 sec) argon13.inp -84.81673426 OK ( 3.13 sec) argon14.inp -84.69943318 OK ( 1.71 sec) argon-beef.inp -42.46387625 OK ( 5.48 sec) dftd3bj_t1.inp -0.003551237838 OK ( 0.67 sec) dftd3bj_skala.inp -0.005594946247 OK ( 0.65 sec) dftd3bj_t2.inp -0.0589735622 OK ( 1.48 sec) dftd3bj_t3.inp -0.001124240038 OK ( 3.20 sec) dftd3bj_t4.inp -84.29833903 OK ( 1.67 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-dft-vdw-corr-3 (137 of 423) done in 47.12 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-tddfpt-gapw H2O_GAPW_1.inp:TDDFPT_Check_Energy 0.54888002 OK ( 2.61 sec) H2O_GAPW_1.inp:TDDFPT_Check_Osc_Strength 0.17671315 OK ( 2.61 sec) H2O_GAPW_2.inp:TDDFPT_Check_Energy 0.59094297 OK ( 4.32 sec) H2O_GAPW_2.inp:TDDFPT_Check_Osc_Strength 0.17438847 OK ( 4.32 sec) H2O_GAPW_3.inp:TDDFPT_Check_Energy 0.60931163 OK ( 3.27 sec) H2O_GAPW_3.inp:TDDFPT_Check_Osc_Strength 0.16034092 OK ( 3.27 sec) H2O_GAPW_4.inp:TDDFPT_Check_Energy 0.61945143 OK ( 2.75 sec) H2O_GAPW_4.inp:TDDFPT_Check_Osc_Strength 0.24722661 OK ( 2.75 sec) H2O_GAPW_5.inp:TDDFPT_Check_Energy 0.54887318 OK ( 2.99 sec) H2O_GAPW_5.inp:TDDFPT_Check_Osc_Strength 0.17671858 OK ( 2.99 sec) H2O_GAPW_6.inp:TDDFPT_Check_Energy 0.6093517 OK ( 3.41 sec) H2O_GAPW_6.inp:TDDFPT_Check_Osc_Strength 0.16030603 OK ( 3.41 sec) H2O_GAPW_XC_1.inp:TDDFPT_Check_Energy 0.61945108 OK ( 5.20 sec) H2O_GAPW_XC_1.inp:TDDFPT_Check_Osc_Strength 0.24727889 OK ( 5.20 sec) H2O_GAPW_XC_2.inp:TDDFPT_Check_Energy 0.81264169 OK ( 6.25 sec) H2O_GAPW_XC_2.inp:TDDFPT_Check_Osc_Strength 0.1932534 OK ( 6.25 sec) H2O_GAPW_XC_3.inp:TDDFPT_Check_Energy 0.84516609 OK ( 3.41 sec) H2O_GAPW_XC_3.inp:TDDFPT_Check_Osc_Strength 0.16080021 OK ( 3.41 sec) H2O_GAPW_XC_4.inp:TDDFPT_Check_Energy 0.84514609 OK ( 3.08 sec) H2O_GAPW_XC_4.inp:TDDFPT_Check_Osc_Strength 0.1608769 OK ( 3.08 sec) H2O_GAPW_1_triplet.inp:TDDFPT_Check_Energy 0.50962235 OK ( 2.57 sec) H2O_GAPW_1_triplet.inp:TDDFPT_Check_Osc_Strength - OK ( 2.57 sec) Ne_GAPW_triplet.inp:TDDFPT_Check_Energy 1.669702 OK ( 1.82 sec) Ne_GAPW_triplet.inp:TDDFPT_Check_Osc_Strength - OK ( 1.82 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-tddfpt-gapw (138 of 423) done in 83.38 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-kp-hfx-ri-2 diamond_gapw_tc.inp -75.01628107 OK ( 6.98 sec) diamond_gpw_stress.inp -10.23639763 OK ( 15.93 sec) hBN_gapw_ovlp.inp -86.26018559 OK ( 11.23 sec) hBN_gpw_pbe0.inp -8.628406067 OK ( 8.56 sec) LiH_gapw_stress.inp -22016.86804 OK ( 8.69 sec) He_debug.inp - OK ( 14.01 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-kp-hfx-ri-2 (139 of 423) done in 65.40 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-pod helium-pbe-3A.inp -5.073245962 OK ( 5.69 sec) helium-pbe-4A.inp -5.080595414 OK ( 6.94 sec) helium-pbe-5A.inp -5.082976664 OK ( 4.43 sec) ethylene-pbe-4A.inp -26.56120429 OK ( 6.92 sec) furane-pbe-4A.inp -80.83277823 OK ( 16.63 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-pod (140 of 423) done in 40.61 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/ATOM/regtest-2 H.inp -0.4999999998 OK ( 0.60 sec) He_1.inp -1.399307797 OK ( 0.42 sec) He_2.inp -1.336212351 OK ( 0.45 sec) He_3.inp -1.416270865 OK ( 0.44 sec) He_5.inp -1.408879881 OK ( 0.40 sec) F_1.inp -24.17195477 OK ( 0.47 sec) F_2.inp -24.17195477 OK ( 0.47 sec) F_3.inp -24.17195477 OK ( 0.47 sec) F_4.inp -23.51779082 OK ( 0.40 sec) F_5.inp -23.43762368 OK ( 0.41 sec) U.inp -25598.25332 OK ( 3.76 sec) Ru.inp -15.95180662 OK ( 1.68 sec) Ru_basis.inp -15.95180662 OK ( 0.51 sec) Ru_conf.inp -15.98977747 OK ( 2.14 sec) atom_1.inp -0.4625068826 OK ( 0.42 sec) atom_2.inp -0.3568591391 OK ( 0.34 sec) atom_3.inp -0.4625068826 OK ( 0.36 sec) atom_4.inp -0.1465317301 OK ( 0.41 sec) atom_5.inp -0.4625068826 OK ( 0.47 sec) atom_c1.inp -0.460470116 OK ( 0.37 sec) atom_c2.inp -0.3486336494 OK ( 0.43 sec) atom_c3.inp -0.460470116 OK ( 0.47 sec) atom_c4.inp -0.03818239205 OK ( 0.41 sec) atom_c5.inp -0.460470116 OK ( 0.40 sec) slater_0.inp -2.847630187 OK ( 0.42 sec) slater_1.inp -526.292494 OK ( 0.40 sec) slater_2.inp -24.24303605 OK ( 0.46 sec) slater_3.inp -2.838751324 OK ( 0.41 sec) slater_4.inp 8.063992741 OK ( 0.46 sec) slater_5.inp 109583.1142 OK ( 0.48 sec) slater_6.inp 3762956.064 OK ( 0.54 sec) slater_7.inp -2.86165513 OK ( 1.10 sec) slater_8.inp -0.1875976021 OK ( 0.46 sec) slater_9.inp -525.7615444 OK ( 0.50 sec) slater_10.inp -2.84105821 OK ( 0.38 sec) Hg.inp -19601.62477 OK ( 1.98 sec) C.inp -37.7998718 OK ( 0.49 sec) C_ADMM.inp -37.7587218 OK ( 0.50 sec) C_tpss.inp -37.80143887 OK ( 0.57 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/ATOM/regtest-2 (141 of 423) done in 25.86 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/Fist/regtest-pol H2O-dimer-dangchang.inp -0.007071494644 OK ( 0.49 sec) H2OandI-dangchang.inp -2.649722647 OK ( 13.13 sec) deca_cg.inp -0.7108721183 OK ( 0.75 sec) deca_sc.inp -0.2527794713 OK ( 0.92 sec) ethanol_cg.inp -0.09237742877 OK ( 0.47 sec) ethanol_sc.inp -0.09237742877 OK ( 0.48 sec) nacl_cg.inp -160.3038542 OK ( 2.04 sec) nacl_sc.inp -160.3038542 OK ( 3.29 sec) quartz_cg.inp 11.09181946 OK ( 8.49 sec) quartz_sc.inp 11.09181946 OK ( 8.25 sec) flibe.inp -1.175120404 OK ( 0.50 sec) fli_small1.inp 1.310083444 OK ( 0.47 sec) fli_small2.inp -0.280532103 OK ( 0.44 sec) fli_small3.inp -0.2042610216 OK ( 0.41 sec) KCl.inp -24.17934865 OK ( 3.02 sec) H2O-dimer-dangchang-2.inp -0.007071494644 OK ( 0.47 sec) H2O-dimer-ref.inp - OK ( 0.38 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/Fist/regtest-pol (142 of 423) done in 43.98 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-mp2-grad-2 O2_dyn.inp -31.51914825 OK ( 4.07 sec) O2_dyn_mme.inp 0.047750249 OK ( 8.48 sec) CH_dyn_screen.inp -5.700357833 OK ( 4.96 sec) CH_dyn_screen_single_group.inp -5.700357833 OK ( 5.81 sec) MOM_MP2_geoopt.inp -13.96941728 OK ( 6.13 sec) H2O_MD_mme.inp -17.05680758 OK ( 12.08 sec) O2_dyn_ri-hfx.inp -31.51851136 OK ( 4.84 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-mp2-grad-2 (143 of 423) done in 46.37 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-ps-implicit-2-1 H2O_periodic.inp -17.23756106 OK ( 9.93 sec) H2plus2_implicit_md.inp -0.4805707795 OK ( 7.09 sec) Hplus_dbl_cstr_md.inp -0.2405568842 OK ( 4.08 sec) H2O_dbl_cstr_otcg.inp -17.21986589 OK ( 6.87 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-ps-implicit-2-1 (144 of 423) done in 27.97 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-gapw-4 CO.inp -111.9885366 OK ( 0.78 sec) CO_xastpxfh.inp -92.34078808 OK ( 1.48 sec) CO_xastpxfh_locall.inp -92.76703521 OK ( 2.47 sec) CO_xastpxfh_150Ry.inp -92.84739366 OK ( 2.29 sec) CO_xastpxfh_pdos.inp -92.34078808 OK ( 1.49 sec) H2O_gpw.inp -17.10774258 OK ( 2.01 sec) Ne-BP.inp -128.0434604 OK ( 1.41 sec) H2O_gpw_full_gapw.inp -17.10774258 OK ( 2.05 sec) H2O_Onopaw.inp -17.10774258 OK ( 1.88 sec) H2O_allnopaw.inp -16.14000417 OK ( 6.03 sec) H2O_Hnopaw_pp.inp -14.674615 OK ( 0.72 sec) H_hf_gapw_forcepaw.inp -0.424276506 OK ( 1.26 sec) H_hf_gapw_nopaw.inp -0.4241931287 OK ( 1.19 sec) H_hf_gapw_nopaw_full.inp -0.4241931287 OK ( 1.24 sec) H2O_Onopaw_gop.inp -17.10699809 OK ( 1.75 sec) Fe.inp -1169.322616 OK ( 0.85 sec) H2O_constant_extpot_GAPW.inp -17.15693243 OK ( 1.64 sec) H2O_uniform_efield_GAPW.inp -17.15696477 OK ( 1.78 sec) O2_xas_beta_spin.inp -20.79715368 OK ( 4.81 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-gapw-4 (145 of 423) done in 37.12 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-stda-force-3 h2o_f18.inp -16.6686002 OK ( 5.90 sec) h2o_f19.inp -16.67209151 OK ( 5.31 sec) h2o_f20.inp -16.67215318 OK ( 5.30 sec) h2o_f21.inp -17.01262005 OK ( 5.51 sec) h2o_f22.inp -17.13162782 OK ( 7.37 sec) h2o_f23.inp -17.19069235 OK ( 5.42 sec) h2o_f24.inp -17.19751729 OK ( 7.82 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-stda-force-3 (146 of 423) done in 42.62 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-hfx-ri H2O-hfx-coulomb.inp -75.96344486 OK ( 2.39 sec) H2O-hfx-identity.inp -76.00818469 OK ( 2.49 sec) H2O-hfx-periodic-ri-truncated.inp -67.51965939 OK ( 8.02 sec) H2O-hfx-periodic-ri-mix_cl_trunc.inp -65.8078172 OK ( 7.76 sec) H2O-hybrid-b3lyp.inp -76.29352168 OK ( 1.30 sec) CH-hfx-ri-mo.inp -38.20089451 OK ( 1.32 sec) CH-hfx-ri-rho.inp -38.26515058 OK ( 2.64 sec) CH3-ADMM.inp -7.400248402 OK ( 6.54 sec) CH3-hfx-converged.inp -7.213172101 OK ( 9.02 sec) Ne-hybrid-periodic-shortrange.inp -772.9611325 OK ( 23.00 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-hfx-ri (147 of 423) done in 64.47 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-ri-rpa RI_RPA_H2O.inp -17.14569122 OK ( 4.23 sec) RI_RPA_H2O_overlap_metric.inp -17.14553885 OK ( 3.69 sec) RI_RPA_CH3.inp -7.415612316 OK ( 5.15 sec) RI_RPA_H2O_SYRK.inp -17.14569122 OK ( 4.41 sec) RI_RPA_minimax_H_atom.inp -0.5101229015 OK ( 1.86 sec) RI_RPA_H2O_minimax.inp -17.14569112 OK ( 4.65 sec) RI_RPA_H2O_PBE0.inp -17.12286363 OK ( 4.74 sec) RI_RPA_H2O_PBE0_ADMM1.inp -17.12521782 OK ( 5.85 sec) RI_RPA_H2O_Obara_Saika.inp -17.16020446 OK ( 2.16 sec) RI_RPA_H2O_svd.inp -17.14569122 OK ( 4.35 sec) RI_RPA_H2O_overlap_metric_svd.inp -17.14553012 OK ( 3.36 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-ri-rpa (148 of 423) done in 44.45 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-acc-1-libxc argon-rvv10-gapw-accurate.inp:E_total -84.67568028 OK ( 4.18 sec) argon-rvv10-gapw-accurate.inp:M031 19224.42345 OK ( 4.18 sec) argon-vdW-DF-optB88-gapw-accurate.inp:E_total -84.82360407 OK ( 3.49 sec) argon-vdW-DF-optB88-gapw-accurate.inp:M031 18130.03714 OK ( 3.49 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-acc-1-libxc (149 of 423) done in 15.32 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QMMM/SE/regtest-force-mixing Lysozyme_small_NVT.inp -663.3972841 OK ( 52.01 sec) tyrosine_NVT.inp -481.7160599 OK ( 11.70 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QMMM/SE/regtest-force-mixing (150 of 423) done in 63.70 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-gpw-5 si8_pmix.inp -31.06537866 OK ( 7.01 sec) si8_kerker.inp -31.06508598 OK ( 10.78 sec) si8_pulay.inp -31.06537121 OK ( 3.36 sec) si8_broy.inp -31.06537114 OK ( 3.54 sec) si8_pulay_md.inp -31.06829331 OK ( 9.25 sec) si8_pulay_skip.inp -31.06537122 OK ( 3.96 sec) si8_pulay_reduce.inp -31.06537121 OK ( 2.95 sec) si8_pulay_restore.inp -31.06537121 OK ( 2.73 sec) si8_pulay_inverse.inp -31.06537121 OK ( 3.27 sec) si8_pulay_inv_dbcsr.inp -31.06537121 OK ( 2.86 sec) si8_pulay_off.inp -31.06537121 OK ( 2.73 sec) si8_pmix_nosmear_mocubes.inp -31.06537866 OK ( 6.13 sec) si8_pulay_mocubes.inp -31.06537121 OK ( 2.89 sec) si7c_kerker_test4.inp -32.89224024 OK ( 2.58 sec) si7c_kerker_test4_nopmix.inp -32.96309487 OK ( 2.35 sec) si7c_pulay_gapw.inp -32.83223838 OK ( 3.25 sec) si7c_broy_gapw.inp -32.75458171 OK ( 3.55 sec) si7c_broy_gapw_a04_atomic.inp -32.8400475 OK ( 3.89 sec) si7c_broy_gapw_a04_restart.inp -32.70494374 OK ( 1.15 sec) si7c_broy_gapw_a04_nopmix.inp -32.84202169 OK ( 4.01 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-gpw-5 (151 of 423) done in 82.23 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/Pimd/regtest-2 water-micro-helium.inp 0.001071348962 OK ( 0.78 sec) water-micro-helium-therminit.inp 0.001071374994 OK ( 0.75 sec) w512_pint_nose.inp 9.578071153 OK ( 6.46 sec) w512_pint_gle.inp -3.5646497 OK ( 6.79 sec) w512_pint_pile.inp 3.107998057 OK ( 8.04 sec) w512_pint_piglet.inp 218.9911465 OK ( 11.51 sec) w512_pint_qtb_fp0.inp 3.109715263 OK ( 9.20 sec) w512_pint_qtb_fp1.inp 3.110270402 OK ( 8.45 sec) w512_pint_qtb_fp1-1.restart 3.15487592 OK ( 7.74 sec) centroid_velocity_init.inp 0.3299975199 OK ( 0.66 sec) he32_density.inp -2.141557593e-05 OK ( 5.14 sec) he32_only_worm.inp 0.0003284803258 OK ( 0.51 sec) he32_only_worm_restart.inp 0.0003105689382 OK ( 0.50 sec) water-in-helium-worm.inp -0.0004243530344 OK ( 0.78 sec) water-in-helium-striding.inp 0.09214963489 OK ( 0.84 sec) water_in_helium_nnp.inp 0.1885428482 OK ( 2.76 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/Pimd/regtest-2 (152 of 423) done in 70.90 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-dcdft-hfx N2_t01.inp -19.83213121 OK ( 2.73 sec) N2_t02.inp -19.83386918 OK ( 4.11 sec) N2_t03.inp -19.8444975 OK ( 3.17 sec) N2_t04.inp -19.82880679 OK ( 4.02 sec) N2_t05.inp -19.83505269 OK ( 5.60 sec) N2_t06.inp -19.82621027 OK ( 5.35 sec) N2_t07.inp -19.82950951 OK ( 3.98 sec) N2_t08.inp -19.82952305 OK ( 4.21 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-dcdft-hfx (153 of 423) done in 33.16 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-dft-vdw-corr-2 dftd3_t4.inp -0.0229073561 OK ( 1.37 sec) dftd3_t5.inp -0.0001209522682 OK ( 1.38 sec) dftd3_t6.inp -84.2986351 OK ( 1.67 sec) dftd3_t7.inp -84.2986245 OK ( 1.74 sec) dftd3_t8.inp -0.00115782786 OK ( 3.26 sec) dftd3_t9.inp -0.001157726418 OK ( 1.60 sec) dftd3_t10.inp -0.001172963258 OK ( 1.59 sec) dftd3_actinides.inp -0.002630349439 OK ( 1.85 sec) dftd3_t11.inp -84.29864001 OK ( 1.62 sec) dftd3_t12.inp -0.001172963258 OK ( 1.53 sec) dftd3_t13.inp -0.0004503705683 OK ( 0.70 sec) dftd3_t14.inp -0.0002234912301 OK ( 0.71 sec) dftd3_t15.inp -0.0002234912301 OK ( 0.69 sec) dftd3_t16.inp -242.3607727 OK ( 1.45 sec) argon-vdW-DF1.inp -85.04054535 OK ( 0.93 sec) argon-vdW-DF2.inp -85.20254545 OK ( 0.98 sec) argon-vdW-DF-cx.inp -84.54205188 OK ( 1.00 sec) argon-vdW-DF1-C09.inp -84.50117958 OK ( 0.92 sec) argon-vdW-DF-optB88.inp -84.83650261 OK ( 1.40 sec) argon-vdW-DF-optPBE.inp -84.83934532 OK ( 1.36 sec) argon-vdW-DF2-b86r.inp -84.62927315 OK ( 0.95 sec) argon-vdW-DF-cx0p.inp -42.30332493 OK ( 3.65 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-dft-vdw-corr-2 (154 of 423) done in 32.36 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-pao-4 H2_dist_0.7_pao.inp -1.162990066 OK ( 4.36 sec) H2_dist_0.9_pao.inp -1.15369683 OK ( 4.27 sec) H2_dist_1.2_pao.inp -1.105593016 OK ( 3.91 sec) H2_dist_0.9_GP.inp -1.153605591 OK ( 0.73 sec) H2_dist_0.9_NN.inp -1.153602374 OK ( 1.96 sec) H2_dist_0.9_LAZY.inp -1.153510619 OK ( 0.79 sec) H2_GP_pot_checkforces.inp - OK ( 2.55 sec) H2_GP_overlap_checkforces.inp - OK ( 4.99 sec) H2_GP_r12_checkforces.inp - OK ( 2.88 sec) H2_LAZY_checkforces.inp - OK ( 2.64 sec) H2_NN_r12_checkforces.inp - OK ( 3.78 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-pao-4 (155 of 423) done in 32.86 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-scalable-gw 01_G0W0_periodic_H2O.inp 9.855 OK ( 2.90 sec) 02_G0W0_IH_SOC_LDOS.inp:E_G0W0_direct_gap 17.813 OK ( 2.75 sec) 02_G0W0_IH_SOC_LDOS.inp:E_SCF_SOC_gap 11.248 OK ( 2.75 sec) 03_G0W0_bandstructure_IH_chain.inp:E_G0W0_direct_gap 21.962 OK ( 4.84 sec) 03_G0W0_bandstructure_IH_chain.inp:E_G0W0_SOC_gap 21.622 OK ( 4.84 sec) 04_G0W0_SOC_TeH_chain_open_shell_kp_extrapol.inp 5.178 OK ( 2.68 sec) 05_G0W0_SOC_TeH_chain_open_shell.inp:E_G0W0_direct_gap 5.178 OK ( 2.22 sec) 05_G0W0_SOC_TeH_chain_open_shell.inp:E_SCF_SOC_gap 0.257 OK ( 2.22 sec) 05_G0W0_SOC_TeH_chain_open_shell.inp:E_G0W0_SOC_gap 5.129 OK ( 2.22 sec) 06_G0W0_periodic_H2O_Hedin_shift.inp 10.417 OK ( 2.81 sec) 07_G0W0_periodic_H2Te_kp_sampling_SCF.inp 10.39 OK ( 20.27 sec) 07_G0W0_periodic_H2Te_kp_sampling_SCF_occ.inp 10.383 OK ( 21.21 sec) 07_G0W0_periodic_H2Te_kp_sampling_SCF_virt.inp 10.387 OK ( 19.68 sec) 07_G0W0_periodic_H2Te_kp_sampling_SCF_occ_virt_smear.inp 10.388 OK ( 18.53 sec) 07_G0W0_periodic_H2Te_kp_sampling_SCF_kpsym.inp 10.39 OK ( 16.84 sec) 07_G0W0_periodic_H2Te_kp_sampling_SCF_kpsym_occ_virt_smear.inp 10.388 OK ( 19.31 sec) 08_G0W0_periodic_H2Te_kp_sampling_SCF_FREQ_MAX_FIT_10_eV.inp 10.871 OK ( 20.25 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-scalable-gw (156 of 423) done in 166.32 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-hfx-wfn-fitting CH3-HSE06.inp -7.399634215 OK ( 11.03 sec) CH3-PBE0.inp -7.400420565 OK ( 6.50 sec) CH3-PBE0_TC.inp -7.382765001 OK ( 10.70 sec) CH4-HSE06.inp -8.078144622 OK ( 6.84 sec) CH4-HSE06_2.inp -8.078144622 OK ( 6.80 sec) CH4-HSE06_TC_2.inp -8.078144622 OK ( 11.92 sec) CH4-rsLDA.inp -8.481375108 OK ( 9.03 sec) CH4-PBE0.inp -8.079211085 OK ( 4.73 sec) CH4-PBE0_TC.inp -8.065569581 OK ( 12.12 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-hfx-wfn-fitting (157 of 423) done in 79.65 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/Fist/regtest-3 silicon_cluster.inp -14.000246 OK ( 0.55 sec) silicon_cluster_2.inp -14.1634971 OK ( 0.63 sec) silicon_cluster_3.inp -14.50340225 OK ( 0.57 sec) silicon_cluster_4.inp -14.55204355 OK ( 0.81 sec) silicon_cluster_5.inp -14.56627672 OK ( 0.57 sec) silicon_cluster_6.inp -14.56368579 OK ( 0.66 sec) al2o3.inp -281.4952845 OK ( 2.73 sec) al2o3-res.inp -281.5175187 OK ( 3.98 sec) nh3_4x6.inp -0.6090690347 OK ( 0.77 sec) nh3_4x6_npt.inp -0.6125676353 OK ( 0.69 sec) nh3_dist.inp -0.6090687766 OK ( 0.78 sec) nh3_dist_npt.inp -0.6125675494 OK ( 0.87 sec) cu_eam_0.inp 0.165412608 OK ( 0.56 sec) cu_eam_1.inp -4.097149918 OK ( 0.53 sec) cu_eam_2.inp -4.096778366 OK ( 0.59 sec) cu_eam_3.inp -0.08911861109 OK ( 0.78 sec) NaCl.inp -75.42718738 OK ( 1.10 sec) NaCl-H2O.inp -8.480018753 OK ( 0.58 sec) water_2_TS.inp -0.000702308 OK ( 1.43 sec) water_2_TS_CG.inp -0.0034700359 OK ( 2.46 sec) argon.inp -0.0001787063 OK ( 0.54 sec) 2d_pot.inp -0.3565466437 OK ( 0.51 sec) ace_ala_nme.inp -0.1185300854 OK ( 0.71 sec) ace_ala_nme-ambconn.inp -0.118530085 OK ( 0.62 sec) ace_ala_nme-amber.inp -0.109070715 OK ( 0.47 sec) agpt.inp -2.920773279 OK ( 0.95 sec) flibe_nopol.inp 0.01126002809 OK ( 0.50 sec) fli_nopol_small1.inp 2.935980451 OK ( 0.46 sec) fli_nopol_small2.inp 0.008731955712 OK ( 0.38 sec) fli_nopol_small3.inp 3.641354401e-06 OK ( 0.44 sec) ch4_no_dihedrals.inp 0.0003547017347 OK ( 0.39 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/Fist/regtest-3 (158 of 423) done in 27.62 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/MC/regtest MC_QS.inp -51.34794469 OK ( 1.48 sec) MC_QS_restart.inp -51.34909 OK ( 1.76 sec) GEMC_NpT_box1.inp 0.49826574 OK ( 1.53 sec) GEMC_NVT_box1.inp 0.49803069 OK ( 1.49 sec) GEMC_swap_box1.inp 0.558722 OK ( 2.13 sec) canonical.inp 0.55333815 OK ( 0.56 sec) canonical_bias.inp 0.38566238 OK ( 0.76 sec) virial.inp -723.498 OK ( 1.04 sec) hmc.inp -2.49775342 OK ( 12.37 sec) MC_QS_cluster.inp -123.5071437 OK ( 13.33 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/MC/regtest (159 of 423) done in 36.45 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-gw G0W0_H2O_PBE0.inp -17.09219981 OK ( 2.13 sec) G0W0_H2O_PBE0_ADMM.inp -17.08840479 OK ( 2.44 sec) G0W0_H2O_PBE_ADMM.inp -17.11063526 OK ( 2.16 sec) evGW_H2O_PBE.inp -17.05243767 OK ( 2.65 sec) evGW_H2O_PBE_Fermi_level_offset.inp -17.10256598 OK ( 6.19 sec) evGW_OH_PBE.inp -16.41492052 OK ( 4.03 sec) evGW_H2O_PBE_RI_HFX.inp -13.11247419 OK ( 2.43 sec) G0W0_H2O_PBE_periodic.inp -17.14484312 OK ( 6.92 sec) G0W0_H2O_PBE_pade.inp 16.2212 OK ( 1.80 sec) evGW_OH_PBE_svd.inp -16.41492052 OK ( 4.03 sec) evGW_H2O_PBE_RI_HFX_svd.inp -13.11247419 OK ( 2.44 sec) scGW0_H2O_PBE.inp -17.1184412 OK ( 2.67 sec) G0W0_H2O_PBE0_Hedin_shift.inp 16.8059 OK ( 2.11 sec) evGW0_H2O_PBE_set_sc_flag.inp 16.5546 OK ( 1.33 sec) evGW_H2O_PBE_set_sc_flag.inp 17.0863 OK ( 1.39 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-gw (160 of 423) done in 44.72 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-acc-3 H2O_GAPW_1.inp:TDDFPT_Check_Energy 0.54926306 OK ( 4.57 sec) H2O_GAPW_1.inp:TDDFPT_Check_Osc_Strength 0.17658618 OK ( 4.57 sec) H2O_GAPW_2.inp:TDDFPT_Check_Energy 0.59111171 OK ( 3.88 sec) H2O_GAPW_2.inp:TDDFPT_Check_Osc_Strength 0.17431296 OK ( 3.88 sec) H2O_GAPW_3.inp:TDDFPT_Check_Energy 0.60953666 OK ( 3.33 sec) H2O_GAPW_3.inp:TDDFPT_Check_Osc_Strength 0.16025189 OK ( 3.33 sec) H2O_GAPW_4.inp:TDDFPT_Check_Energy 0.61972559 OK ( 2.69 sec) H2O_GAPW_4.inp:TDDFPT_Check_Osc_Strength 0.24726797 OK ( 2.69 sec) H2O_GAPW_5.inp:TDDFPT_Check_Energy 0.54915157 OK ( 2.62 sec) H2O_GAPW_5.inp:TDDFPT_Check_Osc_Strength 0.17658429 OK ( 2.62 sec) H2O_GAPW_6.inp:TDDFPT_Check_Energy 0.60953666 OK ( 2.92 sec) H2O_GAPW_6.inp:TDDFPT_Check_Osc_Strength 0.16025189 OK ( 2.92 sec) H2O_GAPW_XC_1.inp:TDDFPT_Check_Energy 0.61975264 OK ( 5.18 sec) H2O_GAPW_XC_1.inp:TDDFPT_Check_Osc_Strength 0.24730715 OK ( 5.18 sec) H2O_GAPW_XC_2.inp:TDDFPT_Check_Energy 0.81284449 OK ( 6.09 sec) H2O_GAPW_XC_2.inp:TDDFPT_Check_Osc_Strength 0.19329867 OK ( 6.09 sec) H2O_GAPW_XC_3.inp:TDDFPT_Check_Energy 0.84535543 OK ( 3.70 sec) H2O_GAPW_XC_3.inp:TDDFPT_Check_Osc_Strength 0.16086813 OK ( 3.70 sec) H2O_GAPW_XC_4.inp:TDDFPT_Check_Energy 0.84536571 OK ( 2.89 sec) H2O_GAPW_XC_4.inp:TDDFPT_Check_Osc_Strength 0.16091761 OK ( 2.89 sec) H2O_GAPW_1_triplet.inp:TDDFPT_Check_Energy 0.50993828 OK ( 2.85 sec) H2O_GAPW_1_triplet.inp:TDDFPT_Check_Osc_Strength - OK ( 2.85 sec) Ne_GAPW_triplet.inp:TDDFPT_Check_Energy 1.6696984 OK ( 1.97 sec) Ne_GAPW_triplet.inp:TDDFPT_Check_Osc_Strength - OK ( 1.97 sec) CH3-PBE-uks-xastdp-gapw-accurate.inp 265.389563 OK ( 8.97 sec) h2-rtbse-gapw-accurate.inp:M115 1.4890453e-06 OK ( 5.73 sec) h2-rtbse-gapw-accurate.inp:M116 -4.2488674e-17 OK ( 5.73 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-acc-3 (161 of 423) done in 105.81 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-nmr-1 H2O-NMR-1.inp 60.5916 OK ( 1.88 sec) H2O-NMR-1_rst.inp 60.5916 OK ( 1.54 sec) H2O-NMR-2.inp 60.5387 OK ( 1.84 sec) H2O-NMR-3.inp 60.4205 OK ( 1.78 sec) H2O-NMR-4.inp 75.1661 OK ( 1.42 sec) H2O-NMR-5.inp 60.5387 OK ( 2.11 sec) H2O-NMR-6.inp 60.5387 OK ( 2.06 sec) H2O-NMR-7.inp 60.5916 OK ( 1.93 sec) H2O-NMR-8.inp 60.5387 OK ( 2.14 sec) H2O-NMR-9.inp 60.4205 OK ( 1.82 sec) H2O-NMR-10.inp 60.5916 OK ( 1.74 sec) H2O-NMR-11.inp 60.5387 OK ( 1.93 sec) H2O-NMR-12.inp 60.6583 OK ( 1.96 sec) H2O-NMR-1-postene.inp 60.5916 OK ( 2.04 sec) H2O-NMR-1-postgeo.inp 64.1761 OK ( 6.28 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-nmr-1 (162 of 423) done in 32.46 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-nmr-4 he-gapw-1.inp 100.307 OK ( 0.91 sec) h2o-gapw-1.inp 458.213 OK ( 2.15 sec) ch4-gapw-1.inp 332.896 OK ( 1.61 sec) o2-gapw-uks-1.inp 754.53 OK ( 4.67 sec) he-gapw-no-soft-1.inp 8.07283e-07 OK ( 0.82 sec) c2h2_list-1.inp 287.95 OK ( 2.57 sec) no_list-1.inp 539.19 OK ( 3.62 sec) h2o-no2-selected-states-1.inp 431.547 OK ( 3.21 sec) h2o-no2-selected-states-2.inp 323.211 OK ( 4.39 sec) w2_3-selected-states-1.inp 364.094 OK ( 1.96 sec) w2_3-selected-states-2.inp 1698.09 OK ( 1.34 sec) ch4-gapw-restart-1.inp 332.896 OK ( 1.86 sec) o2-gapw-uks-restart-1.inp 754.575 OK ( 4.73 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-nmr-4 (163 of 423) done in 33.83 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/Fist/regtest-1-2 water_3.inp 0.002476946664 OK ( 0.68 sec) water_3_g3x3.inp -0.0001460912836 OK ( 0.75 sec) water_3_dist.inp -0.000146090953 OK ( 0.67 sec) water32_hbonds_2.inp -1.107906624 OK ( 0.67 sec) water_hbonds_dist.inp 7.579961446e-05 OK ( 0.77 sec) ethene.inp 0.003001931812 OK ( 0.55 sec) butane.inp 0.04659131174 OK ( 1.07 sec) deca_ala.inp -1.036150905 OK ( 0.68 sec) deca_ala2.inp -1.036144564 OK ( 0.67 sec) deca_ala2_xyz.inp -1.011389102 OK ( 0.72 sec) deca_ala2_xyz_pdb.inp -1.026383719 OK ( 0.64 sec) deca_ala3.inp -1.036150905 OK ( 0.72 sec) deca_ala_reftraj.inp -1.036150905 OK ( 0.66 sec) deca_ala4.inp -1.041881139 OK ( 0.67 sec) deca_ala_reftraj2.inp -1.041881139 OK ( 0.62 sec) deca_ala_reftraj3.inp -1.041515539 OK ( 0.58 sec) deca_ala5.inp -0.9626500418 OK ( 0.71 sec) h2po4.inp -7.93833783 OK ( 3.37 sec) deca_ala6.inp -1.041881139 OK ( 0.72 sec) deca_ala_reftraj4.inp -1.041881139 OK ( 0.55 sec) multi_psf.inp -3.795124601 OK ( 5.13 sec) multi_frag.inp -4.17322869 OK ( 2.59 sec) multi_frag_check.inp -4.17322869 OK ( 2.08 sec) deca_ala_intern.inp 0.1527991429 OK ( 0.54 sec) water_intern.inp 0.003267090217 OK ( 0.47 sec) argon_msst.inp 400.6214697 OK ( 0.56 sec) argon_msst_damped.inp 393.9878894 OK ( 0.54 sec) h2.inp 0.0031286159 OK ( 0.46 sec) h2_parse.inp 0.0031286159 OK ( 0.44 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/Fist/regtest-1-2 (164 of 423) done in 29.31 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-kp-1-spg c_cell_opt_kpsym_guard.inp 1 OK ( 13.23 sec) c_debug_kpsym_default.inp 3 OK ( 1.50 sec) c_debug_kpsym_full.inp 3 OK ( 1.52 sec) c_geo_opt_kpsym_spglib.inp 1 OK ( 7.98 sec) c_spglib_backend_gamma_real_wfn.inp:E_total -45.1038466 OK ( 5.84 sec) c_spglib_backend_gamma_real_wfn.inp:N_special_kpoints 1 OK ( 5.84 sec) h_spglib_sym_red.inp -4.349166469 OK ( 2.85 sec) h_spglib_sym_red_restart.inp -4.349166473 OK ( 1.00 sec) h_hex_c3_sym_red.inp:E_total -9.176918562 OK ( 9.06 sec) h_hex_c3_sym_red.inp:N_special_kpoints 9 OK ( 9.06 sec) h_hex_c3_gamma_spglib.inp:E_total -9.298409411 OK ( 4.72 sec) h_hex_c3_gamma_spglib.inp:N_special_kpoints 8 OK ( 4.72 sec) h_hex_c3_gamma_macdonald_spglib.inp:E_total -9.298662235 OK ( 5.35 sec) h_hex_c3_gamma_macdonald_spglib.inp:N_special_kpoints 12 OK ( 5.35 sec) he_monoclinic_full_symmetry.inp:E_total -11.32544952 OK ( 3.11 sec) he_monoclinic_full_symmetry.inp:N_special_kpoints 2 OK ( 3.11 sec) he_monoclinic_full_symmetry_debug.inp:DEBUG_stress_sum 6.93e-10 OK ( 14.65 sec) he_monoclinic_full_symmetry_debug.inp:DEBUG_force_sum - OK ( 14.65 sec) he_monoclinic_full_symmetry_debug.inp:N_special_kpoints 4 OK ( 14.65 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-kp-1-spg (165 of 423) done in 128.19 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-mp2-grad-solvers H2O_grad_cg.inp -16.99004975 OK ( 5.98 sec) H2O_grad_sd.inp -16.99004943 OK ( 7.04 sec) H2O_grad_pr.inp -16.99004916 OK ( 7.20 sec) H2O_grad_richardson.inp -16.99005085 OK ( 6.85 sec) H2O_grad_cg_enforce.inp -16.99004975 OK ( 6.30 sec) H2O_grad_cg_recalc.inp -16.99004937 OK ( 6.45 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-mp2-grad-solvers (166 of 423) done in 39.81 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-rpa-cubic-scaling Cubic_RPA_H2O_standard.inp -17.16010478 OK ( 3.16 sec) Cubic_RPA_H2O_check_filtering.inp -17.16010477 OK ( 3.24 sec) Cubic_RPA_2x_H2_check_filtering.inp -2.119160003 OK ( 2.40 sec) Cubic_RPA_CH3.inp -7.414900977 OK ( 3.96 sec) Cubic_RPA_H2O_standard_svd.inp -17.16010478 OK ( 2.65 sec) RPA_kpoints_H2O.inp -17.38388288 OK ( 2.26 sec) RPA_kpoints_H2O_kpsym.inp:M011 -17.38388288 OK ( 2.26 sec) RPA_kpoints_H2O_kpsym.inp:N_special_kpoints 2 OK ( 2.26 sec) RPA_kpoints_H2O_batched.inp -17.38388294 OK ( 4.08 sec) Cubic_RPA_H2O_admm.inp -17.14706573 OK ( 3.78 sec) Cubic_RPA_CH3_ri-hfx.inp -7.414775708 OK ( 3.77 sec) Cubic_RPA_H2O_ri-hfx.inp -17.15986495 OK ( 2.92 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-rpa-cubic-scaling (167 of 423) done in 36.73 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-kp-1-spglib c_gapw_kpsym.inp:E_total -302.0626071 OK ( 6.49 sec) c_gapw_kpsym.inp:N_special_kpoints 1 OK ( 6.49 sec) c_gapw_spglib_method.inp:E_total -302.0626071 OK ( 6.40 sec) c_gapw_spglib_method.inp:N_special_kpoints 1 OK ( 6.40 sec) c_gapw_spglib_backend.inp:E_total -302.0626071 OK ( 6.66 sec) c_gapw_spglib_backend.inp:N_special_kpoints 1 OK ( 6.66 sec) c_gapwxc_kpsym.inp:E_total -45.66746892 OK ( 5.98 sec) c_gapwxc_kpsym.inp:N_special_kpoints 1 OK ( 5.98 sec) c_gapwxc_spglib_backend.inp:E_total -45.66746892 OK ( 6.30 sec) c_gapwxc_spglib_backend.inp:N_special_kpoints 1 OK ( 6.30 sec) h_fcc_sym_red.inp:E_total -4.350254893 OK ( 1.99 sec) h_fcc_sym_red.inp:N_special_kpoints 1 OK ( 1.99 sec) h_fcc_spglib_method.inp:E_total -4.350254893 OK ( 1.97 sec) h_fcc_spglib_method.inp:N_special_kpoints 1 OK ( 1.97 sec) h_fcc_spglib_backend.inp:E_total -4.350254893 OK ( 2.08 sec) h_fcc_spglib_backend.inp:N_special_kpoints 1 OK ( 2.08 sec) h_fcc_macdonald_spglib_backend.inp:E_total -4.350254893 OK ( 2.12 sec) h_fcc_macdonald_spglib_backend.inp:N_special_kpoints 1 OK ( 2.12 sec) h_fcc_general_spglib_backend.inp:E_total -4.345243884 OK ( 3.08 sec) h_fcc_general_spglib_backend.inp:N_special_kpoints 1 OK ( 3.08 sec) h_fcc_general_wannier90_spglib.inp:E_total -4.345243884 OK ( 3.18 sec) h_fcc_general_wannier90_spglib.inp:N_special_kpoints 1 OK ( 3.18 sec) h_fcc_general_wannier90_spglib.inp:WANNIER90_SCF_MO_REUSE - OK ( 3.18 sec) h_fcc_general_wannier90_spglib.inp:WANNIER90_DEGENERATE_SUBSPACE_ALIGN - OK ( 3.18 sec) h_fcc_macdonald_wannier90_spglib.inp:E_total -4.345243884 OK ( 3.74 sec) h_fcc_macdonald_wannier90_spglib.inp:N_special_kpoints 1 OK ( 3.74 sec) h_fcc_macdonald_wannier90_spglib.inp:WANNIER90_SCF_MO_REUSE - OK ( 3.74 sec) h_fcc_macdonald_wannier90_spglib.inp:WANNIER90_DEGENERATE_SUBSPACE_ALIGN - OK ( 3.74 sec) h_fcc_general_spglib_method_k290_backend.inp:E_total -4.345243884 OK ( 3.20 sec) h_fcc_general_spglib_method_k290_backend.inp:N_special_kpoints 1 OK ( 3.20 sec) h_fcc_general_geo_opt_spglib_backend.inp:E_total -4.345243882 OK ( 7.85 sec) h_fcc_general_geo_opt_spglib_backend.inp:N_special_kpoints 1 OK ( 7.85 sec) h_fcc_spglib_backend_4.inp:E_total -4.314458922 OK ( 3.01 sec) h_fcc_spglib_backend_4.inp:N_special_kpoints 4 OK ( 3.01 sec) h_fcc_wannier90_scf_mp_4_bloch_validate_spglib.inp:E_total -4.309643107 OK ( 13.25 sec) h_fcc_wannier90_scf_mp_4_bloch_validate_spglib.inp:N_special_kpoints 4 OK ( 13.25 sec) h_fcc_wannier90_scf_mp_4_bloch_validate_spglib.inp:WANNIER90_SCF_MO_REUSE - OK ( 13.25 sec) h_fcc_wannier90_scf_mp_4_bloch_validate_spglib.inp:WANNIER90_DEGENERATE_SUBSPACE_ALIGN - OK ( 13.25 sec) h_fcc_wannier90_scf_mp_4_bloch_validate_spglib.inp:WANNIER90_USE_BLOCH_PHASES - OK ( 13.25 sec) h_fcc_wannier90_scf_mp_4_bloch_validate_spglib.inp:WANNIER90_BLOCH_PHASE_GAUGE - OK ( 13.25 sec) h_fcc_wannier90_scf_mp_4_bloch_validate_spglib.inp:WANNIER90_REUSE_VALIDATION - OK ( 13.25 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-kp-1-spglib (168 of 423) done in 234.74 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-debug-2 h2o_lri.inp 22.21654521 OK ( 7.44 sec) h2o_pade_fd.inp 16.83333632 OK ( 8.51 sec) h2o_hfx.inp 10.69901972 OK ( 3.39 sec) h2o_hfx_admm.inp 15.32510905 OK ( 5.39 sec) h2o_admm_gapw.inp 10.85719649 OK ( 5.36 sec) h2o_admm_x.inp 10.87904453 OK ( 5.94 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-debug-2 (169 of 423) done in 36.03 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-acc-4 h2o_dip40.inp - OK ( 7.07 sec) h2o_dip41.inp - OK ( 6.32 sec) h2o_dip42.inp - OK ( 6.39 sec) ch2o_dip45.inp - OK ( 5.54 sec) ch2o_dip46.inp - OK ( 16.69 sec) ch2o_dip47.inp - OK ( 10.96 sec) ch2o_dip48.inp - OK ( 10.70 sec) h2o_xc_dip40.inp - OK ( 5.74 sec) h2o_xc_dip41.inp - OK ( 6.53 sec) h2o_xc_dip42.inp - OK ( 6.72 sec) ch2o_xc_dip45.inp - OK ( 8.86 sec) ch2o_xc_dip46.inp - OK ( 14.09 sec) ch2o_xc_dip47.inp - OK ( 10.58 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-acc-4 (170 of 423) done in 116.18 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-acc-2 HF-nlcc.inp - OK ( 2.37 sec) HF-admm-nlcc.inp - OK ( 7.61 sec) h2o_p1.inp 16.14046237 OK ( 4.58 sec) h2o_p2.inp 19.29156379 OK ( 3.59 sec) h2o_p3.inp 0.7349600772 OK ( 5.90 sec) h2o_p4.inp 0.7133228481 OK ( 5.65 sec) h2o_p5.inp 21.01133768 OK ( 6.16 sec) HF-ec1.inp - OK ( 3.68 sec) HF-ec2.inp - OK ( 3.87 sec) HF-ec3.inp - OK ( 2.74 sec) HF-ec4.inp - OK ( 5.96 sec) HF-ec5.inp - OK ( 5.88 sec) HF-ec6.inp - OK ( 6.90 sec) HF-ec7.inp - OK ( 3.43 sec) HF-uf1.inp - OK ( 6.26 sec) h2o-admm-gapw-stress-debug-1.inp - OK ( 11.53 sec) h2o-admm-gapw-pbe-stress-debug-1.inp - OK ( 12.97 sec) h2o-admm-gapw-pbe-fine-full-stress-1.inp:M011 -21.2323404 OK ( 8.16 sec) h2o-admm-gapw-pbe-fine-full-stress-1.inp:M031 -230286.0559 OK ( 8.16 sec) O2-admmq-gapw-open-shell-accurate-stress.inp 2632.297383 OK ( 11.55 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-acc-2 (171 of 423) done in 126.95 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-ps-implicit-1-3 Ar_mixed_aa_planar.inp -21.07446802 OK ( 6.40 sec) Ar_mixed_planar.inp -21.07446762 OK ( 5.50 sec) Ar_mixed_aa_planar-ns_cell.inp -31.31642934 OK ( 1.42 sec) Ar_spatial_dep_dielec.inp -33.08869361 OK ( 4.58 sec) Ar_mixed_aa_planar-osc-field.inp -21.07446805 OK ( 9.63 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-ps-implicit-1-3 (172 of 423) done in 27.53 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/Fist/regtest-2 H2O-32_ewald.inp -0.6115439358 OK ( 0.70 sec) H2O-32_PME.inp -0.6115441813 OK ( 0.69 sec) H2O-32_SPME.inp -0.6115450213 OK ( 0.61 sec) H2O-32_SPME_avg2.inp -0.6052731985 OK ( 0.53 sec) H2O-32_SPME_res_1.inp -0.600749554 OK ( 0.53 sec) H2O-32_SPME_res_2.inp -0.5899348033 OK ( 0.55 sec) H2O-32_SPME_res_3.inp -0.5958816533 OK ( 0.47 sec) H2O-32_SPME_res_4.inp -0.6089530269 OK ( 0.44 sec) H2O-32_NPT.inp -0.6145239942 OK ( 0.53 sec) H2O-32_NPT_res_1.inp -0.5973149057 OK ( 0.44 sec) H2O-32_NPT_res_2.inp -0.5883765526 OK ( 0.70 sec) H2O-32_NPT_res_3.inp -0.6017091629 OK ( 0.59 sec) H2O-32_NPT_res_4.inp -0.6173833818 OK ( 0.59 sec) H2O-32_NPT_res_5.inp -0.6145239942 OK ( 0.66 sec) water_IPBV.inp -7.744266185 OK ( 3.89 sec) water_IPBV_flex.inp -6.428099996 OK ( 3.32 sec) sod.inp 11.94215043 OK ( 0.61 sec) sod2.inp 11.94215043 OK ( 0.58 sec) H2O-32_SPME_fixed.inp -0.6246238854 OK ( 1.14 sec) H2O-32_SPME_fixed_mol.inp -0.6293465297 OK ( 1.16 sec) nacl_wat.inp -9.110296224 OK ( 4.78 sec) H2O-ST_debug.inp 1.982749e-06 OK ( 1.66 sec) H2O-32_SPME_fixed_clv.inp -8.022027443e-05 OK ( 0.64 sec) H2O-32_SPME_fixed_cross_clv.inp -0.004523242226 OK ( 0.69 sec) H2O_cs_intra_debug.inp:M054 1.3055523e-18 OK ( 1.49 sec) H2O_cs_intra_debug.inp:M082 1.57e-06 OK ( 1.49 sec) H2O_cs_intra_geo_opt.inp -0.9176996145 OK ( 0.70 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/Fist/regtest-2 (173 of 423) done in 30.18 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-as-2 h2_gpw_nostore.inp:E_total -1.12622646 OK ( 2.49 sec) h2_gpw_nostore.inp:M092 4.08481738 OK ( 2.49 sec) h2_gpw_ht.inp:E_total -1.12622646 OK ( 2.16 sec) h2_gpw_ht.inp:M092 4.08599253 OK ( 2.16 sec) h2_gpw_ht_nostore.inp:E_total -1.12622646 OK ( 2.34 sec) h2_gpw_ht_nostore.inp:M092 4.08599253 OK ( 2.34 sec) h2_gpw_nostore_group.inp:E_total -1.12622646 OK ( 2.38 sec) h2_gpw_nostore_group.inp:M092 4.08481738 OK ( 2.38 sec) h2_gpw_ht_group.inp:E_total -1.12622646 OK ( 2.35 sec) h2_gpw_ht_group.inp:M092 4.08599253 OK ( 2.35 sec) h2_gpw_ht_nostore_group.inp:E_total -1.12622646 OK ( 2.29 sec) h2_gpw_ht_nostore_group.inp:M092 4.08599253 OK ( 2.29 sec) h2_gpw_ht_roks.inp:E_total -0.5476191056 OK ( 2.57 sec) h2_gpw_ht_roks.inp:M092 4.386293 OK ( 2.57 sec) h2_gpw_ht_roks.inp:FCIDUMP_MS2 1 OK ( 2.57 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-as-2 (174 of 423) done in 35.74 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-rel h2o-1.inp -75.93975428 OK ( 2.70 sec) h2o-2.inp -75.93978939 OK ( 2.69 sec) h2o-3.inp -75.94409355 OK ( 8.13 sec) h2o-4.inp -75.95928404 OK ( 8.36 sec) h2o-5.inp -75.51398967 OK ( 8.01 sec) Hg_rel.inp -19596.66536 OK ( 17.34 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-rel (175 of 423) done in 47.23 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/xTB/regtest-2 H2O-field-gopt.inp -5.769708189 OK ( 1.29 sec) H2O-field-gopt-lsd.inp -5.769707972 OK ( 1.65 sec) H2O-field.inp - OK ( 2.24 sec) H2O-field-lsd.inp -5.769592333 OK ( 0.72 sec) HF-field.inp -5.701622778 OK ( 1.02 sec) HF-field-gopt.inp -5.655930976 OK ( 1.74 sec) HF-field-debug.inp - OK ( 3.72 sec) HF-dfilter-debug.inp - OK ( 2.48 sec) HF-dfield-gopt.inp -5.660658889 OK ( 1.11 sec) HF-dfield.inp -5.660522424 OK ( 0.67 sec) HF-dfield-debug.inp - OK ( 2.20 sec) HF-loc-field.inp -5.652863033 OK ( 0.53 sec) HF-loc-field-gopt.inp -5.657599614 OK ( 0.99 sec) HF-loc-field-debug.inp - OK ( 1.28 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/xTB/regtest-2 (176 of 423) done in 21.66 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-ps-implicit-2-2 H2O_mixed_periodic_aa_planar.inp -17.23324627 OK ( 8.95 sec) H2O_mixed_periodic_planar.inp -17.23057684 OK ( 10.72 sec) H2O_spatial_rho_dep_dielec.inp -17.2244645 OK ( 7.36 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-ps-implicit-2-2 (177 of 423) done in 27.04 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-kp-hfx-ri-admm hBN_gapw_lsd.inp -12.02609528 OK ( 5.17 sec) hBN_gpw_pbe0.inp -11.41968066 OK ( 2.97 sec) LiH_gapw_pbex.inp -7.64612134 OK ( 7.07 sec) LiH_gpw_none.inp -6.189964615 OK ( 5.16 sec) diamond_admmp.inp -9.597066989 OK ( 8.57 sec) diamond_admmq.inp -10.06148326 OK ( 7.84 sec) diamond_admms.inp -79.26273916 OK ( 8.89 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-kp-hfx-ri-admm (178 of 423) done in 45.67 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-hfx-ri-2 CH-hfx-ri-rho.inp -38.26474359 OK ( 5.53 sec) CH-hfx-ri-mo.inp -38.26762811 OK ( 8.92 sec) Ne-hfx-pbc-metric-rho.inp -636.7201344 OK ( 5.04 sec) Ne-hfx-pbc-metric-mo.inp -635.5117521 OK ( 12.29 sec) CH3-b3lyp-ADMM.inp -7.330092856 OK ( 4.60 sec) H2O-pbe0-stress-truncated.inp 11057.81487 OK ( 12.37 sec) H2O-hfx-stress-identity.inp 7894.29744 OK ( 3.08 sec) He_debug.inp - OK ( 2.09 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-hfx-ri-2 (179 of 423) done in 53.91 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-gw2x H2O-B3LYP-pseudo_cano.inp 538.170258 OK ( 5.01 sec) H2O-B3LYP-GW2Xs.inp 537.831758 OK ( 4.95 sec) HCN-PBE0-SCS_GW2X.inp 404.819361 OK ( 4.79 sec) O2-HF-uks.inp 524.866496 OK ( 2.04 sec) CH3F-PBEh-admm-pseudo.inp 680.050621 OK ( 4.53 sec) Ne-pbc-shortrange.inp 904.378971 OK ( 2.26 sec) Ne-pbc-truncated.inp 919.922795 OK ( 2.71 sec) SiH4-HF-xps_only.inp 106.675736 OK ( 5.57 sec) SiH4-BHandHLYP-xps_only.inp 106.089668 OK ( 7.01 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-gw2x (180 of 423) done in 38.87 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-acc-1 Ar-1.inp -21.04944199 OK ( 0.86 sec) Ar-2.inp -21.04944239 OK ( 0.82 sec) Ar-3.inp -21.1384818 OK ( 1.28 sec) Ar-4.inp -21.1384822 OK ( 1.29 sec) Ar-kpoints-gapw-accurate.inp -1055.791694 OK ( 1.03 sec) C-kpoints-gapw_xc-accurate.inp -45.65715488 OK ( 9.75 sec) HF-1.inp -100.350971 OK ( 6.63 sec) HF-2.inp -100.1363374 OK ( 5.83 sec) HF-3.inp -100.3509806 OK ( 5.93 sec) HF-4.inp -100.2328561 OK ( 2.76 sec) HF-5.inp -100.1323241 OK ( 3.28 sec) HF-d1.inp - OK ( 3.55 sec) HF-d2.inp - OK ( 4.82 sec) HF-d3.inp - OK ( 2.86 sec) HF-d4.inp - OK ( 4.59 sec) HF-d5.inp - OK ( 6.78 sec) HF-d6.inp - OK ( 5.44 sec) F2.inp - OK ( 2.42 sec) h2o.inp -17.26044916 OK ( 2.18 sec) h2o_fine_xc.inp -17.26044827 OK ( 3.82 sec) h2o-fine-1.inp -17.2604483 OK ( 6.94 sec) h2o-fine-local-energy-1.inp -17.2604483 OK ( 6.52 sec) h2o-fine-nlcc-1.inp -18.07338832 OK ( 8.01 sec) h2o-fine-tpss-1.inp -17.26735923 OK ( 10.70 sec) h2o-fine-tpss-force-1.inp - OK ( 14.75 sec) h2o-fine-tpss-stress-1.inp -17.26735923 OK ( 11.08 sec) h2o-fine-tpss-stress-debug-1.inp - OK ( 12.41 sec) h2o-gapw-pbe-full-stress-debug-1.inp - OK ( 13.51 sec) h2o-fine-tpss-full-stress-1.inp:M011 -17.2306626 OK ( 4.13 sec) h2o-fine-tpss-full-stress-1.inp:M031 -8830.778358 OK ( 4.13 sec) h2o-gapw_xc-force-1.inp - OK ( 4.02 sec) h2o-gapw_xc-stress-debug-1.inp - OK ( 8.35 sec) h2o-gapw_xc-full-stress-1.inp:M011 -17.25633379 OK ( 2.90 sec) h2o-gapw_xc-full-stress-1.inp:M031 3918.98639 OK ( 2.90 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-acc-1 (181 of 423) done in 186.26 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-almo-md almo-md-full-scf.inp -136.7058452 OK ( 5.88 sec) almo-md-full-x-then-scf.inp -136.9860951 OK ( 8.35 sec) almo-md-no-aspc.inp -136.4734843 OK ( 3.58 sec) xalmo-scf-md.inp -136.7055993 OK ( 6.24 sec) almo-md.inp -136.6225825 OK ( 3.91 sec) almo-md-wannier.inp -136.473479 OK ( 2.86 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-almo-md (182 of 423) done in 30.82 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-gapw-1 CO.inp -110.2423313 OK ( 0.70 sec) CO_xastphh.inp -100.2517107 OK ( 0.91 sec) CO_xastphh_r.inp -90.51322995 OK ( 1.29 sec) CO_xastpfh.inp -79.09997117 OK ( 1.55 sec) CH3SH_xastpfh_overlap.inp -430.5191253 OK ( 9.09 sec) CH3SH_xastpfh_list.inp -430.5190793 OK ( 3.21 sec) c8_pmix_gapw_all.inp -302.6337674 OK ( 4.35 sec) c8_pmix_gapw_all_xashh.inp -297.7708829 OK ( 3.63 sec) c8_broy_gapw_all.inp -302.9969251 OK ( 5.05 sec) c8_broy_gapw_all_xashh.inp -298.1724738 OK ( 11.34 sec) CO_xastpfh_gsot.inp -79.09997114 OK ( 1.89 sec) CO_xastpflex.inp -104.7756481 OK ( 4.43 sec) CO_xastpflex_c0.3l0.7.inp -96.35062329 OK ( 1.08 sec) CO_xastpflex_c0.3.inp -96.24333753 OK ( 1.17 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-gapw-1 (183 of 423) done in 49.67 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-ri-laplace-mp2-cubic-2 H2O_md.inp -17.03504006 OK ( 3.95 sec) H2O_md_periodic.inp -17.07281953 OK ( 14.31 sec) H2O_dh_admm.inp -17.37416131 OK ( 5.32 sec) H2O_dh_meta.inp -17.09839088 OK ( 4.62 sec) H2O_dh_stress.inp -106026.7906 OK ( 6.43 sec) CH3_md.inp -7.305999531 OK ( 6.99 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-ri-laplace-mp2-cubic-2 (184 of 423) done in 41.62 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-kp-1 c_1.inp -45.1038466 OK ( 5.46 sec) c_2.inp -45.68042106 OK ( 9.70 sec) c_3.inp -45.66762356 OK ( 6.54 sec) c_4.inp -45.66762356 OK ( 6.63 sec) c_5.inp -46.02680479 OK ( 4.49 sec) c_6.inp -46.02680479 OK ( 4.88 sec) c_gapw.inp -302.0626071 OK ( 6.75 sec) c_gapwxc.inp -45.66746891 OK ( 6.12 sec) cn_1.inp -49.26750299 OK ( 14.80 sec) c_dos.inp -45.65703654 OK ( 7.02 sec) h_sym_red.inp -4.349166469 OK ( 2.89 sec) h_sym_red_restart.inp -4.349166473 OK ( 1.11 sec) h_noncanonical_kpsym.inp:E_total -4.349166469 OK ( 8.12 sec) h_noncanonical_kpsym.inp:N_special_kpoints 4 OK ( 8.12 sec) h_auto_noncanonical_kpsym.inp:E_total -4.349166469 OK ( 8.54 sec) h_auto_noncanonical_kpsym.inp:N_special_kpoints 4 OK ( 8.54 sec) h_canonical_kpsym.inp:E_total -4.349166469 OK ( 2.49 sec) h_canonical_kpsym.inp:N_special_kpoints 2 OK ( 2.49 sec) h_canonical_cart_kpsym.inp:E_total -4.349166469 OK ( 2.86 sec) h_canonical_cart_kpsym.inp:N_special_kpoints 2 OK ( 2.86 sec) h_inv_red.inp -4.349166469 OK ( 2.74 sec) h_ortho_sym_red.inp -2.735922383 OK ( 1.48 sec) h_mono_sym_red.inp -3.151397113 OK ( 1.53 sec) h_hex_c3_gamma_k290.inp:E_total -9.298409411 OK ( 5.28 sec) h_hex_c3_gamma_k290.inp:N_special_kpoints 8 OK ( 5.28 sec) h_fcc_wannier90_scf_mp.inp:E_total -4.345243884 OK ( 3.86 sec) h_fcc_wannier90_scf_mp.inp:N_special_kpoints 1 OK ( 3.86 sec) h_fcc_wannier90_scf_mp.inp:WANNIER90_SCF_MO_REUSE - OK ( 3.86 sec) h_fcc_wannier90_scf_mp.inp:WANNIER90_DEGENERATE_SUBSPACE_ALIGN - OK ( 3.86 sec) h_fcc_wannier90_scf_mp_bloch.inp:E_total -4.345243884 OK ( 4.24 sec) h_fcc_wannier90_scf_mp_bloch.inp:N_special_kpoints 1 OK ( 4.24 sec) h_fcc_wannier90_scf_mp_bloch.inp:WANNIER90_SCF_MO_REUSE - OK ( 4.24 sec) h_fcc_wannier90_scf_mp_bloch.inp:WANNIER90_DEGENERATE_SUBSPACE_ALIGN - OK ( 4.24 sec) h_fcc_wannier90_scf_mp_bloch.inp:WANNIER90_USE_BLOCH_PHASES - OK ( 4.24 sec) h_fcc_wannier90_scf_mp_bloch.inp:WANNIER90_BLOCH_PHASE_GAUGE - OK ( 4.24 sec) h_fcc_wannier90_scf_mp_4_bloch_validate.inp:E_total -4.309643107 OK ( 12.22 sec) h_fcc_wannier90_scf_mp_4_bloch_validate.inp:N_special_kpoints 4 OK ( 12.22 sec) h_fcc_wannier90_scf_mp_4_bloch_validate.inp:WANNIER90_SCF_MO_REUSE - OK ( 12.22 sec) h_fcc_wannier90_scf_mp_4_bloch_validate.inp:WANNIER90_DEGENERATE_SUBSPACE_ALIGN - OK ( 12.22 sec) h_fcc_wannier90_scf_mp_4_bloch_validate.inp:WANNIER90_USE_BLOCH_PHASES - OK ( 12.22 sec) h_fcc_wannier90_scf_mp_4_bloch_validate.inp:WANNIER90_BLOCH_PHASE_GAUGE - OK ( 12.22 sec) h_fcc_wannier90_scf_mp_4_bloch_validate.inp:WANNIER90_REUSE_VALIDATION - OK ( 12.22 sec) h_fcc_wannier90_scf_inv.inp -4.345243884 OK ( 3.98 sec) h_fcc_wannier90_scf_full.inp -4.345243884 OK ( 4.20 sec) h_fcc_general_wannier90_scf_full.inp -4.345243884 OK ( 3.82 sec) h_fcc_general_wannier90_k290.inp:E_total -4.345243884 OK ( 3.73 sec) h_fcc_general_wannier90_k290.inp:N_special_kpoints 1 OK ( 3.73 sec) h_fcc_general_wannier90_k290.inp:WANNIER90_SCF_MO_REUSE - OK ( 3.73 sec) h_fcc_general_wannier90_k290.inp:WANNIER90_DEGENERATE_SUBSPACE_ALIGN - OK ( 3.73 sec) h_fcc_macdonald_wannier90_k290.inp:E_total -4.345243884 OK ( 3.99 sec) h_fcc_macdonald_wannier90_k290.inp:N_special_kpoints 1 OK ( 3.99 sec) h_fcc_macdonald_wannier90_k290.inp:WANNIER90_SCF_MO_REUSE - OK ( 3.99 sec) h_fcc_macdonald_wannier90_k290.inp:WANNIER90_DEGENERATE_SUBSPACE_ALIGN - OK ( 3.99 sec) he_sc_wannier90_scf_sym.inp:E_total -2.951457067 OK ( 0.90 sec) he_sc_wannier90_scf_sym.inp:N_special_kpoints 1 OK ( 0.90 sec) he_sc_wannier90_scf_sym.inp:WANNIER90_SCF_MO_REUSE - OK ( 0.90 sec) he_sc_wannier90_scf_bloch.inp:E_total -2.951457067 OK ( 0.92 sec) he_sc_wannier90_scf_bloch.inp:N_special_kpoints 1 OK ( 0.92 sec) he_sc_wannier90_scf_bloch.inp:WANNIER90_SCF_MO_REUSE - OK ( 0.92 sec) he_sc_wannier90_scf_bloch.inp:WANNIER90_USE_BLOCH_PHASES - OK ( 0.92 sec) he_sc_wannier90_scf_bloch.inp:WANNIER90_BLOCH_PHASE_GAUGE - OK ( 0.92 sec) he_sc_wannier90_scf_validate.inp:E_total -2.951457067 OK ( 1.07 sec) he_sc_wannier90_scf_validate.inp:N_special_kpoints 1 OK ( 1.07 sec) he_sc_wannier90_scf_validate.inp:WANNIER90_SCF_MO_REUSE - OK ( 1.07 sec) he_sc_wannier90_scf_validate.inp:WANNIER90_REUSE_VALIDATION - OK ( 1.07 sec) he2_sc_wannier90_scf_sym_2band.inp:E_total -5.784783251 OK ( 1.36 sec) he2_sc_wannier90_scf_sym_2band.inp:N_special_kpoints 1 OK ( 1.36 sec) he2_sc_wannier90_scf_sym_2band.inp:WANNIER90_SCF_MO_REUSE - OK ( 1.36 sec) he2_sc_wannier90_scf_bloch.inp:E_total -5.784783251 OK ( 1.45 sec) he2_sc_wannier90_scf_bloch.inp:N_special_kpoints 1 OK ( 1.45 sec) he2_sc_wannier90_scf_bloch.inp:WANNIER90_SCF_MO_REUSE - OK ( 1.45 sec) he2_sc_wannier90_scf_bloch.inp:WANNIER90_USE_BLOCH_PHASES - OK ( 1.45 sec) he2_sc_wannier90_scf_bloch.inp:WANNIER90_BLOCH_PHASE_GAUGE - OK ( 1.45 sec) h_tetra_c4_sym_red.inp -3.951135019 OK ( 0.92 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-kp-1 (185 of 423) done in 329.87 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-rtp-2 H2-emd_CN.inp -0.9022396856 OK ( 1.20 sec) H2-emd_EM.inp -0.9022400194 OK ( 1.23 sec) H2-emd_ETRS_PADE.inp -0.9022400194 OK ( 1.15 sec) H2-rtp_CN.inp -0.9022396834 OK ( 1.10 sec) H2-rtp_ETRS_PADE.inp -0.9022396835 OK ( 1.16 sec) H2-emd_restart.inp -0.9022400194 OK ( 1.21 sec) H2-emd_restart-1.inp -0.9022410277 OK ( 0.76 sec) H2-rtp_restart.inp -0.9022396835 OK ( 1.05 sec) H2-rtp_restart-1.inp -0.9022396836 OK ( 0.70 sec) H2-rtp-efield.inp -0.8312583089 OK ( 1.77 sec) H2-rtp-efield-vg.inp -0.8355022778 OK ( 1.64 sec) H2-rtp-efield-vg-restart.inp -0.7958942999 OK ( 1.00 sec) H2-emd-efield.inp -0.8760125223 OK ( 1.64 sec) H2-emd-efield-ramp.inp -0.8704554332 OK ( 1.66 sec) H2-emd-efield-custom.inp -0.8805787785 OK ( 1.60 sec) H2-rtp_ETRS_ARNOLDI.inp -0.8805676355 OK ( 1.12 sec) H2-emd_ETRS_ARNOLDI.inp -17.08579286 OK ( 2.61 sec) H2-emd_VG_ETRS_ARNOLDI.inp -17.08551343 OK ( 3.05 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-rtp-2 (186 of 423) done in 25.66 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-lvlshift c2h2-gpw-inverse.inp:E_total -12.47387109 OK ( 4.47 sec) c2h2-gpw-inverse.inp:E_gap_DFT_2 0.261219 OK ( 4.47 sec) c2h2-gpw-off.inp:E_total -12.47387109 OK ( 4.54 sec) c2h2-gpw-off.inp:E_gap_DFT_2 0.261219 OK ( 4.54 sec) c2h2-gpw-off_svd.inp:E_total -12.3631507 OK ( 8.17 sec) c2h2-gpw-off_svd.inp:E_gap_DFT_2 0.299207 OK ( 8.17 sec) c2h2-gpw-reduce.inp:E_total -12.47387109 OK ( 4.37 sec) c2h2-gpw-reduce.inp:E_gap_DFT_2 0.261219 OK ( 4.37 sec) c2h2-gpw-restore.inp:E_total -12.47387109 OK ( 4.57 sec) c2h2-gpw-restore.inp:E_gap_DFT_2 0.261219 OK ( 4.57 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-lvlshift (187 of 423) done in 52.25 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-admm-1 CH3-BP-MO_DIAG.inp -7.400420565 OK ( 6.14 sec) CH3-BP-MO_NO_DIAG.inp -7.400420565 OK ( 5.98 sec) CH3-BP-NONE.inp -7.397722021 OK ( 5.73 sec) CH3-BP-NONE_OT_OFF.inp -7.398047942 OK ( 4.20 sec) CH3-BP-NO_CORR_GPW.inp -7.429841954 OK ( 4.62 sec) CH3-BP-NO_CORR_GAPW.inp -39.16560942 OK ( 7.25 sec) H2O-admm-emd.inp -16.8569938 OK ( 4.65 sec) H2O-admm-emd_lsd.inp -16.87549137 OK ( 6.53 sec) H2-admm-rtp.inp -0.7637960793 OK ( 6.31 sec) H2-admm-rtp_restart.inp -0.7637960807 OK ( 3.61 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-admm-1 (188 of 423) done in 55.03 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-LnPP2 cecl3.inp -77.44297796 OK ( 3.78 sec) prcl3.inp -78.92550303 OK ( 3.45 sec) ndcl3.inp -79.61434159 OK ( 3.31 sec) pmcl3.inp -80.14637339 OK ( 3.40 sec) smcl3.inp -80.74736186 OK ( 3.36 sec) eucl3.inp -81.47473679 OK ( 3.26 sec) gdcl3.inp -82.15217827 OK ( 3.42 sec) tbcl3.inp -82.76605346 OK ( 3.60 sec) dycl3.inp -83.42657165 OK ( 3.42 sec) hocl3.inp -84.08297419 OK ( 3.43 sec) ercl3.inp -84.75000682 OK ( 3.23 sec) tmcl3.inp -85.16789203 OK ( 3.23 sec) ybcl3.inp -85.88678285 OK ( 3.24 sec) lucl3.inp -86.49631414 OK ( 3.19 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-LnPP2 (189 of 423) done in 47.33 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/Fist/regtest-1-3 TNF2.inp -0.0277253995 OK ( 0.59 sec) TNF2_OPLS.inp -0.0322667243 OK ( 0.65 sec) H+.inp 0.016349648 OK ( 0.64 sec) ef.inp 0.0002374429735 OK ( 0.44 sec) h2o-32-g3x3-mult.inp -0.6108811618 OK ( 0.56 sec) 1atom_multipole.inp 3.42644949e-07 OK ( 0.48 sec) multipole_charge.inp -15.28764244 OK ( 0.45 sec) multipole_charge_check.inp -15.28764165 OK ( 0.49 sec) multipole_charge2.inp 6.59667401 OK ( 0.46 sec) multipole_charge3.inp 2.73306025 OK ( 0.44 sec) multipole_charge_dipole.inp -0.07507070758 OK ( 0.46 sec) multipole_charge_quadrupole.inp -0.0750696115 OK ( 0.44 sec) multipole_dipole.inp -0.01081858895 OK ( 0.35 sec) multipole_dipole_quadrupole.inp -0.002019442612 OK ( 0.43 sec) multipole_quadrupole.inp -0.001005395772 OK ( 0.44 sec) multipole_zero.inp 0.1138900356 OK ( 0.43 sec) deca_ala_include.inp -1.036150905 OK ( 0.61 sec) multipole_ch_dip.dbg_f.inp -1.244734915 OK ( 1.29 sec) multipole_ch_dip.dbg_f_real.inp -1.244734654 OK ( 1.48 sec) multipole_ch_dip.dbg_f_rec.inp -1.245929488 OK ( 1.84 sec) multipole_ch_dip_qu.dbg_f.inp -0.4259598384 OK ( 0.94 sec) multipole_ch_qu.dbg_f.inp -1.023163613 OK ( 0.89 sec) multipole_ch_qu.dbg_f_real.inp -1.023163703 OK ( 3.35 sec) multipole_ch_qu.dbg_f_rec.inp -1.084720514 OK ( 2.16 sec) multipole_charge.dbg_f.inp -0.4486011401 OK ( 0.53 sec) multipole_charge.dbg_f_real.inp -0.445548301 OK ( 0.91 sec) multipole_charge.dbg_f_rec.inp -0.4486216233 OK ( 0.46 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/Fist/regtest-1-3 (190 of 423) done in 22.21 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-admm-qps-2 H2O-ADMMP-GAPW_force.inp - OK ( 8.54 sec) H2O-ADMMQ-OPTX_geopt.inp -16.88367438 OK ( 3.80 sec) H2O-ADMMS-HYB_stress.inp 21234.33999 OK ( 4.28 sec) O2-ADMMP-HYB_geopt.inp -31.76841059 OK ( 3.19 sec) O2-ADMMQ-GAPW_stress.inp 26891.45757 OK ( 6.57 sec) O2-ADMMS-OPTX_force.inp - OK ( 6.01 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-admm-qps-2 (191 of 423) done in 32.38 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/Pimd/regtest-1 h2o_pint_fist_nose.inp 0.01072113287 OK ( 0.62 sec) h2o_pint_fist_nose_restart.inp 0.01072368584 OK ( 0.56 sec) h2o_pint_qs_nve.inp -17.13740405 OK ( 4.76 sec) h2o_pint_qs_nose.inp -17.12953708 OK ( 4.78 sec) h2o_pint_qs_nose_restart.inp -17.12953688 OK ( 4.46 sec) h2o_pint_exact_harm.inp 0.00285427771 OK ( 0.51 sec) h2o_pint_rpmd.inp 0.01150348773 OK ( 0.53 sec) h2o_pint_constraints_nose.inp 0.009752748812 OK ( 0.50 sec) h2o_pint_constraints_exact.inp 0.002812781208 OK ( 0.47 sec) h2o_pint_beadwise_constraints_exact.inp 0.002656664555 OK ( 0.55 sec) he32_only.inp -2.141557593e-05 OK ( 4.72 sec) he32_only_restart.inp -1.437723666e-05 OK ( 4.35 sec) water-in-helium.inp 0.001071754682 OK ( 4.45 sec) water-in-helium-restart.inp 0.001071612015 OK ( 3.84 sec) water-in-helium-lastforce.inp 0.001070816683 OK ( 3.74 sec) h2o_cmd_nose.inp 0.02504992648 OK ( 1.01 sec) h2o_cmd_pile.inp 0.006724687766 OK ( 0.92 sec) h2o_bcmd.inp 0.01185423499 OK ( 0.98 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/Pimd/regtest-1 (192 of 423) done in 41.76 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/xTB/regtest-3 NdF3.inp -16.3090402 OK ( 0.50 sec) h2o_rtp.inp -5.765391024 OK ( 1.22 sec) h2o_emd.inp -5.765692661 OK ( 1.46 sec) si8_wan.inp -14.36588825 OK ( 0.97 sec) si_kp.inp -14.73033108 OK ( 2.16 sec) tmol.inp -41.90845661 OK ( 0.85 sec) ch2o.inp -7.844565703 OK ( 0.56 sec) ch2o_print.inp -7.844565703 OK ( 0.61 sec) ch2o_cube.inp -7.844565703 OK ( 0.88 sec) ch2o_dens.inp -7.844565703 OK ( 0.97 sec) ch2o_loc.inp -13.55045388 OK ( 1.10 sec) ch2o_mos.inp -7.844565703 OK ( 0.73 sec) si_print.inp -14.73033123 OK ( 2.01 sec) si_band.inp -14.73033123 OK ( 1.60 sec) H2O-geo-pdos.inp -5.768724844 OK ( 0.64 sec) graphite-stm.inp -7.914032232 OK ( 2.46 sec) si_dos.inp -14.73033123 OK ( 1.58 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/xTB/regtest-3 (193 of 423) done in 20.32 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-md-extrap extrap-1.inp -34.29743922 OK ( 1.08 sec) extrap-2.inp -34.29743947 OK ( 1.18 sec) extrap-3.inp -34.29743947 OK ( 1.10 sec) extrap-4.inp -34.29743962 OK ( 1.37 sec) extrap-5.inp -34.29743947 OK ( 1.01 sec) extrap-6.inp -34.2974397 OK ( 1.06 sec) extrap-7.inp -34.29743933 OK ( 1.26 sec) extrap-8.inp -34.29743792 OK ( 0.97 sec) extrap-9.inp -34.29743943 OK ( 1.19 sec) extrap-10.inp -34.29743947 OK ( 0.97 sec) extrap-11.inp:E_total -34.28459998 OK ( 1.78 sec) extrap-11.inp:gext 0.0636420418 OK ( 1.78 sec) extrap-12.inp:E_total -34.28459999 OK ( 1.80 sec) extrap-12.inp:gext 0.0782301061 OK ( 1.80 sec) extrap-1-far.inp -34.03789069 OK ( 0.91 sec) extrap-2-far.inp -34.03789067 OK ( 1.02 sec) extrap-3-far.inp -34.03789067 OK ( 1.00 sec) extrap-4-far.inp -34.03789067 OK ( 1.01 sec) extrap-5-far.inp -34.03789067 OK ( 1.07 sec) extrap-6-far.inp -34.03789056 OK ( 0.97 sec) extrap-7-far.inp -34.03789069 OK ( 1.05 sec) extrap-8-far.inp -34.03789067 OK ( 0.95 sec) extrap-9-far.inp -34.03789088 OK ( 1.10 sec) extrap-10-far.inp -34.03789067 OK ( 0.93 sec) extrap-11-far.inp:E_total -34.30871216 OK ( 1.81 sec) extrap-11-far.inp:gext 0.0320602668 OK ( 1.81 sec) extrap-12-far.inp:E_total -34.30871217 OK ( 1.75 sec) extrap-12-far.inp:gext 0.0855824003 OK ( 1.75 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-md-extrap (194 of 423) done in 35.50 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/Fist/regtest-15 metadyn1.inp -0.004656729457 OK ( 0.70 sec) metadyn2.inp -0.001467269462 OK ( 0.64 sec) metadyn3.inp -0.004655413968 OK ( 0.65 sec) metadyn4.inp -0.004664340983 OK ( 0.67 sec) metadyn5.inp 0.002608156579 OK ( 0.67 sec) metadyn6.inp -0.0001905990685 OK ( 0.66 sec) metadyn7.inp -0.0003393490556 OK ( 0.69 sec) metadyn8.inp 0.009809400932 OK ( 0.63 sec) fixed_points.inp 17.20019987 OK ( 0.41 sec) mtd_test0.inp -0.007528444529 OK ( 4.65 sec) mtd_test0_hill.inp -0.008277939535 OK ( 4.44 sec) mtd_test0_cuthill.inp -0.00876148635 OK ( 4.58 sec) mtd_test0_hillslow.inp -0.009752719333 OK ( 4.78 sec) mtd_test0_cuthillslow.inp -0.009807947449 OK ( 4.72 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/Fist/regtest-15 (195 of 423) done in 28.89 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/SE/regtest-3-4 SiO2_lr_quad.inp -80.52738667 OK ( 6.06 sec) Al2O3.inp -202.4557038 OK ( 3.25 sec) gly_noangvel.inp -49.65419017 OK ( 2.97 sec) Co_complex.inp -142.3067892 OK ( 2.21 sec) N3_rp_md.inp -270.16556 OK ( 6.95 sec) N3_dp_md.inp -270.1656937 OK ( 7.13 sec) N3_rp_dp_md.inp -270.165613 OK ( 7.34 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/SE/regtest-3-4 (196 of 423) done in 35.91 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-admm-4 H2+-BLOCKED-PURIFY-BLOCKED.inp -0.4955367553 OK ( 2.96 sec) 2H2O-BLOCKED-PURIFY-OFF.inp -34.07863706 OK ( 3.51 sec) 2H2O-BLOCKED-PURIFY-FULL.inp -34.07863653 OK ( 3.39 sec) 2H2O-BLOCKED-PURIFY-BLOCKED.inp -34.07863706 OK ( 3.53 sec) MD-1.inp -8.09070543 OK ( 11.27 sec) MD-2_OT.inp -8.088176633 OK ( 11.38 sec) MD-2_no_OT.inp -8.088175947 OK ( 8.38 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-admm-4 (197 of 423) done in 44.41 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QMMM/QS/regtest-3 C4H10-qmmm-gauss-0.inp -27.99541166 OK ( 0.80 sec) C4H10-qmmm-gauss-1.inp -27.99615936 OK ( 0.68 sec) C4H10-qmmm-gauss-2.inp -14.56442038 OK ( 0.74 sec) C4H10-qmmm-gauss-3.inp -16.28646466 OK ( 1.05 sec) C4H10-qmmm-gauss-4.inp -14.206401 OK ( 0.86 sec) C4H10-qmmm-gauss-5.inp -14.28544754 OK ( 1.01 sec) C4H10-qmmm-gauss-6.inp -14.31222248 OK ( 1.09 sec) C4H10-qmmm-gauss-7.inp -14.81644226 OK ( 1.08 sec) C4H10-qmmm-gauss-9.inp -14.55938091 OK ( 0.71 sec) C4H10-qmmm-gauss-10.inp -58.78194355 OK ( 0.76 sec) C4H10-qmmm-gauss-11.inp -69.41864519 OK ( 1.21 sec) C11H24-qmmm-gauss-0.inp -27.43055948 OK ( 1.25 sec) sio2-qmmm-gauss-1.inp -487.2560265 OK ( 1.38 sec) sio2-qmmm-gauss-2.inp -487.3189845 OK ( 1.30 sec) sio2-qmmm-gauss-3.inp -488.027141 OK ( 0.99 sec) constr.inp -28.23141514 OK ( 1.80 sec) C4H10-qmmm-gauss-12.inp -14.31222248 OK ( 1.04 sec) constr_hb_mm.inp -30.72831524 OK ( 1.40 sec) constr_hb_qm.inp -30.55019252 OK ( 1.47 sec) water_3_dist.inp -17.13144098 OK ( 0.85 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QMMM/QS/regtest-3 (198 of 423) done in 21.45 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-debug-3 h2o_pbe0.inp 0.4119019637 OK ( 4.17 sec) h2o_pbe0_admm.inp 0.4263691899 OK ( 3.16 sec) h2o_HSE06.inp 0.4362638654 OK ( 6.43 sec) h2o_HSE06_admm.inp 0.3816884589 OK ( 8.13 sec) h2o_pbe0TC.inp 0.4301922613 OK ( 5.86 sec) h2o_pbe0TC_admm.inp 0.3903946647 OK ( 2.57 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-debug-3 (199 of 423) done in 30.33 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/xTB/regtest-3-spglib si_kp_kpsym.inp:E_total -14.74208554 OK ( 3.30 sec) si_kp_kpsym.inp:N_special_kpoints 4 OK ( 3.30 sec) si_kp_spglib_backend.inp:E_total -14.74208554 OK ( 3.69 sec) si_kp_spglib_backend.inp:N_special_kpoints 4 OK ( 3.69 sec) si_kp_tblite_mixer_spglib.inp:E_total -14.73197235 OK ( 1.27 sec) si_kp_tblite_mixer_spglib.inp:N_special_kpoints 1 OK ( 1.27 sec) bn_gfn1_kp_spglib_phase.inp:E_total -18.86184475 OK ( 2.24 sec) bn_gfn1_kp_spglib_phase.inp:N_special_kpoints 4 OK ( 2.24 sec) urea_gfn1_kp_spglib_boundary.inp:E_total -30.88452203 OK ( 2.05 sec) urea_gfn1_kp_spglib_boundary.inp:N_special_kpoints 6 OK ( 2.05 sec) urea_gfn1_kp_spglib_cellopt.inp:M011 -30.88891308 OK ( 24.22 sec) urea_gfn1_kp_spglib_cellopt.inp:N_special_kpoints 6 OK ( 24.22 sec) ice_viii_gfn2_kp_spglib_nonsymmorphic.inp - RUNTIME FAIL ( 0.76 sec) ice_ix_gfn2_kp_k290_nonsymmorphic.inp - RUNTIME FAIL ( 0.72 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/xTB/regtest-3-spglib (200 of 423) done in 75.01 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-grid simple_non-ortho_grid_auto.inp -19.99243424 OK ( 0.64 sec) simple_non-ortho_grid_validate.inp -19.99243424 OK ( 0.76 sec) simple_non-ortho_grid_ref.inp -19.99243424 OK ( 0.70 sec) simple_non-ortho_grid_cpu.inp -19.99243424 OK ( 0.67 sec) simple_non-ortho_grid_dgemm.inp -19.94532054 OK ( 0.66 sec) simple_ortho_grid_auto.inp -21.04944231 OK ( 0.77 sec) simple_ortho_grid_validate.inp -21.04944231 OK ( 0.87 sec) simple_ortho_grid_ref.inp -21.04944231 OK ( 0.82 sec) simple_ortho_grid_cpu.inp -21.04944231 OK ( 0.78 sec) simple_ortho_grid_dgemm.inp -21.04944232 OK ( 0.80 sec) H2O-1_non-ortho_grid_auto.inp -17.17857472 OK ( 3.59 sec) H2O-1_non-ortho_grid_cpu.inp -17.17857472 OK ( 3.57 sec) H2O-1_non-ortho_grid_dgemm.inp -17.17857473 OK ( 3.07 sec) H2O-1_ortho_grid_auto.inp -17.17857476 OK ( 2.49 sec) H2O-1_ortho_grid_cpu.inp -17.17857476 OK ( 2.33 sec) H2O-1_ortho_grid_dgemm.inp -17.17857476 OK ( 2.61 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-grid (201 of 423) done in 25.14 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-mp2-stress H2O_stress_an.inp -5255.561655 OK ( 2.96 sec) H2O_stress_numdiag_mme.inp 771.5862476 OK ( 5.75 sec) H2_stress_num.inp -31570.87759 OK ( 5.04 sec) H2_stress_num_mme.inp -11000.39785 OK ( 7.13 sec) CH3_stress_an.inp 166390.2175 OK ( 7.61 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-mp2-stress (202 of 423) done in 28.48 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-lrigpw-2 2H2O_dpa_1.inp -34.386001 OK ( 5.34 sec) 2H2O_dpa_2.inp -34.38595234 OK ( 5.22 sec) 2H2O_dpa_3.inp -34.38555845 OK ( 5.86 sec) 2H2O_dpa_4.inp -34.32111651 OK ( 4.82 sec) 2H2O_dpa_5.inp -34.38555806 OK ( 7.76 sec) 2H2O_dpa_6.inp -34.32111668 OK ( 6.43 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-lrigpw-2 (203 of 423) done in 35.43 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-hybrid-4 H2_PW_HFX.inp -0.7221763379 OK ( 1.47 sec) CH4-PBE0_TC.inp -8.022781744 OK ( 3.86 sec) CH3-PBE0_TC.inp -7.344138927 OK ( 4.78 sec) CH3-PBE0_TC_LRC.inp -7.359109306 OK ( 9.80 sec) CH4-PBE0_TC_LRC.inp -8.040041772 OK ( 6.42 sec) farming-1.inp - OK ( 6.04 sec) Ne_hybrid-rcam-b3lyp_tc.inp -128.8719672 OK ( 1.24 sec) Ne-periodic-shortrange.inp -772.9818464 OK ( 5.78 sec) wB97X-V.inp -1.110989886 OK ( 2.25 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-hybrid-4 (204 of 423) done in 41.64 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/DFTB/regtest-scc-2 base1.inp -4.08612338 OK ( 1.25 sec) base2.inp -4.08612338 OK ( 1.65 sec) base3.inp -4.085204604 OK ( 2.15 sec) dftb3_h2o_ls.inp -4.083895574 OK ( 0.49 sec) dftb3_o2_uks_ls.inp -6.476757273 OK ( 0.49 sec) dftb3_h2o_force.inp - OK ( 0.97 sec) dftb3_h2o_uks_force.inp 1e-08 OK ( 1.16 sec) dftb3_h2o_gamma_stress.inp 1.4951e-08 OK ( 1.27 sec) dftb3_h2o_kp_force.inp:N_special_kpoints 2 OK ( 3.09 sec) dftb3_h2o_kp_force.inp:M042 - OK ( 3.09 sec) dftb3_h2o_kp_stress.inp:N_special_kpoints 4 OK ( 3.80 sec) dftb3_h2o_kp_stress.inp:M042 9.25e-10 OK ( 3.80 sec) dftb3_h2o_kp_spglib_backend_force.inp:N_special_kpoints 2 OK ( 3.55 sec) dftb3_h2o_kp_spglib_backend_force.inp:M042 - OK ( 3.55 sec) dftb3_h2o_kp_spglib_backend_stress.inp:N_special_kpoints 4 OK ( 3.83 sec) dftb3_h2o_kp_spglib_backend_stress.inp:M042 9.25e-10 OK ( 3.83 sec) dftb3_h2o_direct_stress.inp:DEBUG_stress_sum 1.68e-09 OK ( 1.59 sec) dftb3_h2o_direct_stress.inp:DEBUG_force_sum - OK ( 1.59 sec) dftb3_h2o_x_direct_kp_debug.inp:DEBUG_stress_sum 6.74e-10 OK ( 1.92 sec) dftb3_h2o_x_direct_kp_debug.inp:DEBUG_periodic_stress_sum 8.8e-11 OK ( 1.92 sec) dftb3_h2o_x_direct_kp_debug.inp:DEBUG_force_sum - OK ( 1.92 sec) dftb3_h2o_x_direct_kp_debug.inp:N_special_kpoints 1 OK ( 1.92 sec) dftb3_h2o_yz_direct_kp_debug.inp:DEBUG_stress_sum 1.026e-09 OK ( 3.90 sec) dftb3_h2o_yz_direct_kp_debug.inp:DEBUG_periodic_stress_sum 4.71e-10 OK ( 3.90 sec) dftb3_h2o_yz_direct_kp_debug.inp:DEBUG_force_sum - OK ( 3.90 sec) dftb3_h2o_yz_direct_kp_debug.inp:N_special_kpoints 2 OK ( 3.90 sec) str1.inp -4.086129009 OK ( 2.87 sec) str2.inp -32.67545045 OK ( 4.46 sec) str3.inp -4.085216098 OK ( 3.49 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/DFTB/regtest-scc-2 (205 of 423) done in 75.29 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-acc-5 h2o_f01.inp:TDDFPT_Check_Energy 0.13848605 OK ( 5.07 sec) h2o_f01.inp:TDDFPT_Check_Osc_Strength 0.038340656 OK ( 5.07 sec) h2o_f01_fine.inp:TDDFPT_Check_Energy 0.13237977 OK ( 11.79 sec) h2o_f01_fine.inp:TDDFPT_Check_Osc_Strength 0.05472253 OK ( 11.79 sec) h2o_f01_coulomb_only.inp:TDDFPT_Check_Energy 1.0125751 OK ( 1.85 sec) h2o_f01_coulomb_only.inp:TDDFPT_Check_Osc_Strength 0.5043825 OK ( 1.85 sec) h2o_f01_pbe_gapwxc.inp:TDDFPT_Check_Energy 0.1384947 OK ( 4.45 sec) h2o_f01_pbe_gapwxc.inp:TDDFPT_Check_Osc_Strength 0.038297662 OK ( 4.45 sec) h2o_f01_pbe.inp:TDDFPT_Check_Energy 0.14129308 OK ( 8.31 sec) h2o_f01_pbe.inp:TDDFPT_Check_Osc_Strength 0.037171859 OK ( 8.31 sec) h2o_f01_pbe_fine_xc.inp:TDDFPT_Check_Energy 0.13584924 OK ( 11.32 sec) h2o_f01_pbe_fine_xc.inp:TDDFPT_Check_Osc_Strength 0.040367983 OK ( 11.32 sec) h2o_f02_coulomb_only.inp:TDDFPT_Check_Energy 0.2020913 OK ( 3.87 sec) h2o_f02_coulomb_only.inp:TDDFPT_Check_Osc_Strength 0.23119518 OK ( 3.87 sec) h2o_t01.inp - OK ( 5.89 sec) h2o_t02.inp - OK ( 9.45 sec) h2o_t03.inp - OK ( 10.80 sec) h2o_t04.inp - OK ( 11.78 sec) h2o_t05.inp - OK ( 6.89 sec) h2o_t06.inp - OK ( 9.09 sec) h2o_t07.inp - OK ( 13.02 sec) h2o_t08.inp - OK ( 11.04 sec) h2o_t09.inp - OK ( 8.21 sec) h2o_t10.inp - OK ( 8.98 sec) h2o_t11.inp - OK ( 11.12 sec) h2o_t12.inp - OK ( 13.15 sec) bnt1.inp - OK ( 6.56 sec) bnt2.inp - OK ( 7.05 sec) bnt3.inp - OK ( 6.53 sec) ft1.inp - OK ( 11.69 sec) ft2.inp - OK ( 10.75 sec) ft3.inp - OK ( 13.73 sec) ft3_fine.inp - OK ( 14.91 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-acc-5 (206 of 423) done in 283.94 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/DFTB/regtest-nonscc-spglib si_kp1_kpsym.inp:E_total -10.06358203 OK ( 0.78 sec) si_kp1_kpsym.inp:N_special_kpoints 4 OK ( 0.78 sec) si_kp1_kpsym_atomdisp.inp:E_total -10.06358201 OK ( 0.70 sec) si_kp1_kpsym_atomdisp.inp:N_special_kpoints 12 OK ( 0.70 sec) si_kp1_spglib_backend.inp:E_total -10.06358203 OK ( 0.68 sec) si_kp1_spglib_backend.inp:N_special_kpoints 4 OK ( 0.68 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/DFTB/regtest-nonscc-spglib (207 of 423) done in 4.31 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-tddfpt-2 ch2o_pbe_rks_s_tddfpt.inp:TDDFPT_Check_Energy 0.27670937 OK ( 3.51 sec) ch2o_pbe_rks_s_tddfpt.inp:TDDFPT_Check_Osc_Strength 0.010069846 OK ( 3.51 sec) ch2o_pbe_rks_t_tddfpt.inp:TDDFPT_Check_Energy 0.26275058 OK ( 3.23 sec) ch2o_pbe_rks_t_tddfpt.inp:TDDFPT_Check_Osc_Strength - OK ( 3.23 sec) ch2o_pbe0_rks_s_tddfpt.inp:TDDFPT_Check_Energy 0.53798789 OK ( 4.75 sec) ch2o_pbe0_rks_s_tddfpt.inp:TDDFPT_Check_Osc_Strength 0.0038608628 OK ( 4.75 sec) ch2o_pbe0_rks_t_tddfpt.inp:TDDFPT_Check_Energy 0.38399714 OK ( 4.37 sec) ch2o_pbe0_rks_t_tddfpt.inp:TDDFPT_Check_Osc_Strength - OK ( 4.37 sec) ch2o_pbe0_rks_s_tddfpt_admm.inp:TDDFPT_Check_Energy 0.25518424 OK ( 6.07 sec) ch2o_pbe0_rks_s_tddfpt_admm.inp:TDDFPT_Check_Osc_Strength 0.009806659 OK ( 6.07 sec) ch2o_pbe0_rks_s_tddfpt_admm2.inp:TDDFPT_Check_Energy 0.25525564 OK ( 5.59 sec) ch2o_pbe0_rks_s_tddfpt_admm2.inp:TDDFPT_Check_Osc_Strength 0.0096157197 OK ( 5.59 sec) no_pbe_uks_d_tddfpt.inp:TDDFPT_Check_Energy 0.21062029 OK ( 4.51 sec) no_pbe_uks_d_tddfpt.inp:TDDFPT_Check_Osc_Strength 0.017924205 OK ( 4.51 sec) o2_pbe_uks_t_tddfpt.inp:TDDFPT_Check_Energy 0.811288 OK ( 5.78 sec) o2_pbe_uks_t_tddfpt.inp:TDDFPT_Check_Osc_Strength 0.040124936 OK ( 5.78 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-tddfpt-2 (208 of 423) done in 75.61 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-lsroks O2.inp -31.53474099 OK ( 2.23 sec) O2_pbe0.inp -31.94953055 OK ( 14.15 sec) ch2o_rs.inp -22.58437139 OK ( 14.77 sec) ch2o_hf.inp -22.08546386 OK ( 9.63 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-lsroks (209 of 423) done in 40.78 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-stda-force-2 h2o_f09.inp -17.04837819 OK ( 5.60 sec) h2o_f10.inp -16.66860074 OK ( 4.63 sec) h2o_f10b.inp -17.00363265 OK ( 6.56 sec) h2o_f10c.inp -17.1129058 OK ( 5.02 sec) h2o_f11.inp -17.23630807 OK ( 8.71 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-stda-force-2 (210 of 423) done in 30.52 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-tddfpt-3 ch2o_t1.inp:TDDFPT_Check_Energy 0.18198539 OK ( 5.46 sec) ch2o_t1.inp:TDDFPT_Check_Osc_Strength 1.4704668e-06 OK ( 5.46 sec) ch2o_t2.inp:TDDFPT_Check_Energy 0.24172905 OK ( 8.37 sec) ch2o_t2.inp:TDDFPT_Check_Osc_Strength - OK ( 8.37 sec) ch2o_t3.inp:TDDFPT_Check_Energy 0.18293179 OK ( 4.49 sec) ch2o_t3.inp:TDDFPT_Check_Osc_Strength 4.7664526e-07 OK ( 4.49 sec) ch2o_t4.inp:TDDFPT_Check_Energy 0.24150172 OK ( 3.28 sec) ch2o_t4.inp:TDDFPT_Check_Osc_Strength - OK ( 3.28 sec) h2o_fxc_lda.inp:TDDFPT_Check_Energy 0.59983614 OK ( 1.06 sec) h2o_fxc_lda.inp:TDDFPT_Check_Osc_Strength 0.30002042 OK ( 1.06 sec) h2o_fxc_pade.inp:TDDFPT_Check_Energy 0.59982563 OK ( 1.05 sec) h2o_fxc_pade.inp:TDDFPT_Check_Osc_Strength 0.29994491 OK ( 1.05 sec) h2o_fxc_gga.inp:TDDFPT_Check_Energy 0.78955214 OK ( 2.23 sec) h2o_fxc_gga.inp:TDDFPT_Check_Osc_Strength 0.23556003 OK ( 2.23 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-tddfpt-3 (211 of 423) done in 51.88 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-ps-implicit-1-1 Ar_periodic.inp -21.07466725 OK ( 3.02 sec) Ar_mixed_periodic_aa_planar.inp -21.07466726 OK ( 3.09 sec) Ar_mixed_cuboidal.inp -21.07447023 OK ( 5.95 sec) Ar_mixed_cylindrical.inp -21.0744717 OK ( 6.73 sec) Ar_neumann_x_periodic_yz.inp -21.07468629 OK ( 1.15 sec) Ar_neumann_z_periodic_xy.inp -21.07468629 OK ( 1.12 sec) Ar_neumann_yz_periodic_x_dirichlet_xaacyl.inp -21.0743883 OK ( 2.08 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-ps-implicit-1-1 (212 of 423) done in 23.14 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-dm-ls-scf-1 H2-big-1.inp -27.80842206 OK ( 1.21 sec) H2-big-2.inp -27.80842206 OK ( 1.13 sec) H2-big-3.inp -27.8085864 OK ( 1.13 sec) H2-big-4.inp -27.80850517 OK ( 1.20 sec) H2-big-5.inp -18.23364515 OK ( 0.80 sec) H2-big-6.inp -18.23364515 OK ( 0.78 sec) H2-big-7.inp -27.80842206 OK ( 1.89 sec) H2-big-8.inp -27.80842206 OK ( 1.85 sec) H2-big-9.inp -27.80839564 OK ( 1.07 sec) H2-big-10.inp -27.8615688 OK ( 3.13 sec) H2-big-11.inp -27.8615911 OK ( 5.80 sec) H2-big-12.inp -27.80842206 OK ( 1.24 sec) H2O-32-se-ls-2.inp -91.84480992 OK ( 1.30 sec) H2-big-nimages.inp -27.80842206 OK ( 1.02 sec) H2O-32-dftb-ls-2.inp -32.57418745 OK ( 0.59 sec) H2O-32-dftb-ls-2-2.inp -32.56646782 OK ( 1.10 sec) H2O-32-dftb-ls-3.inp -65.15650857 OK ( 0.66 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-dm-ls-scf-1 (213 of 423) done in 25.88 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/Fist/regtest-5-vib wat_freq.inp:Vib_freq 1736.710173 OK ( 0.46 sec) wat_freq.inp:Vib_frc_const 0.1224432947 OK ( 0.46 sec) wat_freq_norot.inp 1736.710173 OK ( 0.52 sec) wat_freq_freeze.inp -37.5932835 OK ( 0.47 sec) wat_mode_sel.inp - OK ( 0.46 sec) wat_mode_sel_range.inp - OK ( 0.52 sec) wat_md_vib_init.inp 165.643778 OK ( 0.48 sec) ethene-vib-mode-sel-int.inp 57.938395 OK ( 0.74 sec) N3dye_geoopt.inp 0.5616272352 OK ( 6.77 sec) N3dye_vib_bfgs.inp 1503.828029 OK ( 1.87 sec) N3dye_vib_bfgs2.inp 1721.151829 OK ( 0.94 sec) N3dye_vib_inv_atoms.inp 1434.154489 OK ( 0.97 sec) N3dye_vib_restart_vec3.inp 1720.504985 OK ( 1.08 sec) N3dye_vib_restart_vec2.inp 1434.156631 OK ( 0.62 sec) N3dye_vib_restart_vec.inp 1720.504999 OK ( 1.00 sec) N3dye_vib_restart_vec4.inp 1720.506967 OK ( 0.60 sec) argon_vib_molden_write.inp 33.24541708 OK ( 0.53 sec) argon_dimer_molden_read.inp 3.3386e-06 OK ( 0.48 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/Fist/regtest-5-vib (214 of 423) done in 18.97 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/DFTB/regtest-nonscc ch2o-1.inp -5.820727315 OK ( 0.48 sec) ch2o-2.inp -5.821590614 OK ( 0.54 sec) ch2o-3.inp -5.813734134 OK ( 0.53 sec) ch2o-r.inp -5.813734134 OK ( 0.54 sec) ch2o_force.inp 1e-08 OK ( 0.69 sec) ch2o_uks_force.inp 1e-08 OK ( 0.83 sec) dftb_nonscc_ch2o_mol_debug.inp:DEBUG_stress_sum 2.01e-09 OK ( 0.76 sec) dftb_nonscc_ch2o_mol_debug.inp:DEBUG_force_sum 1e-08 OK ( 0.76 sec) dftb_nonscc_ch2o_x_kp_debug.inp:DEBUG_stress_sum 4.12e-10 OK ( 0.78 sec) dftb_nonscc_ch2o_x_kp_debug.inp:DEBUG_periodic_stress_sum 2.14e-10 OK ( 0.78 sec) dftb_nonscc_ch2o_x_kp_debug.inp:DEBUG_force_sum 1e-08 OK ( 0.78 sec) dftb_nonscc_ch2o_x_kp_debug.inp:N_special_kpoints 1 OK ( 0.78 sec) h2-1.inp -0.7087556536 OK ( 0.43 sec) h2-2.inp -0.7087556536 OK ( 0.45 sec) h2-3.inp -0.7087556536 OK ( 0.49 sec) h2-4.inp -0.710429534 OK ( 0.59 sec) h2o-32_1.inp -131.0863694 OK ( 1.20 sec) h2o-32_2.inp -131.0799969 OK ( 1.24 sec) h2o-32_3.inp -131.0752091 OK ( 0.97 sec) h2o-32_4.inp -131.0752091 OK ( 3.19 sec) MoS.inp -2.996161829 OK ( 0.86 sec) n2.inp -4.865607296 OK ( 0.53 sec) s2.inp -4.837318101 OK ( 0.53 sec) ch2o_atprop.inp -5.812814203 OK ( 0.52 sec) MoS_atprop.inp -2.996161829 OK ( 0.67 sec) h2o-32_atprop.inp -131.0863694 OK ( 1.05 sec) co2_1.inp -8.555862466 OK ( 0.43 sec) co2_2.inp -8.555862466 OK ( 0.47 sec) co2_3.inp -8.555862466 OK ( 0.48 sec) si_kp1.inp -10.06358203 OK ( 0.68 sec) si_kp_stress.inp:E_total -10.05636444 OK ( 2.03 sec) si_kp_stress.inp:N_special_kpoints 4 OK ( 2.03 sec) si_kp_stress.inp:M042 4.179e-09 OK ( 2.03 sec) si_kp2.inp - OK ( 3.66 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/DFTB/regtest-nonscc (215 of 423) done in 32.80 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-hfx-block H2-block-01.inp -5.925851044 OK ( 7.77 sec) H2-block-02.inp -5.925851044 OK ( 8.02 sec) H2-block-03.inp -5.925851044 OK ( 7.66 sec) H2-block-04.inp -5.925851044 OK ( 7.37 sec) H2-block-05.inp -6.057724554 OK ( 2.29 sec) H2-block-06.inp -5.799431944 OK ( 14.45 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-hfx-block (216 of 423) done in 47.57 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-tddfpt-lri h2o_lri01_only_es.inp:TDDFPT_Check_Energy 0.94124653 OK ( 6.16 sec) h2o_lri01_only_es.inp:TDDFPT_Check_Osc_Strength 0.54212429 OK ( 6.16 sec) h2o_lri02_es_and_gs.inp:TDDFPT_Check_Energy 0.94215693 OK ( 6.69 sec) h2o_lri02_es_and_gs.inp:TDDFPT_Check_Osc_Strength 0.54161902 OK ( 6.69 sec) h2o_hfxlr.inp:TDDFPT_Check_Energy 0.2167534 OK ( 4.35 sec) h2o_hfxlr.inp:TDDFPT_Check_Osc_Strength 0.72818038 OK ( 4.35 sec) h2o_t01.inp:TDDFPT_Check_Energy 0.24796381 OK ( 2.78 sec) h2o_t01.inp:TDDFPT_Check_Osc_Strength 0.37524411 OK ( 2.78 sec) h2o_t02.inp:TDDFPT_Check_Energy 0.23697216 OK ( 3.04 sec) h2o_t02.inp:TDDFPT_Check_Osc_Strength 0.42331496 OK ( 3.04 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-tddfpt-lri (217 of 423) done in 46.06 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-tddfpt H2O_tddfpt-s-1.inp:TDDFPT_Check_Energy 0.60023224 OK ( 0.88 sec) H2O_tddfpt-s-1.inp:TDDFPT_Check_Osc_Strength 0.29582687 OK ( 0.88 sec) H2O_tddfpt-t-1.inp:TDDFPT_Check_Energy 0.28905515 OK ( 0.97 sec) H2O_tddfpt-t-1.inp:TDDFPT_Check_Osc_Strength - OK ( 0.97 sec) H2Oplus_tddfpt.inp:TDDFPT_Check_Energy 0.50554297 OK ( 4.06 sec) H2Oplus_tddfpt.inp:TDDFPT_Check_Osc_Strength 0.066365983 OK ( 4.06 sec) NO_tddfpt-s-1.inp:TDDFPT_Check_Energy 0.31983661 OK ( 3.38 sec) NO_tddfpt-s-1.inp:TDDFPT_Check_Osc_Strength 0.00056540661 OK ( 3.38 sec) NO_tddfpt-t-1.inp:TDDFPT_Check_Energy 0.32431949 OK ( 2.94 sec) NO_tddfpt-t-1.inp:TDDFPT_Check_Osc_Strength 0.00061671143 OK ( 2.94 sec) H2O_tddfpt-s-2.inp:TDDFPT_Check_Energy 0.54339004 OK ( 0.88 sec) H2O_tddfpt-s-2.inp:TDDFPT_Check_Osc_Strength 0.80526481 OK ( 0.88 sec) H2O_tddfpt-t-2.inp:TDDFPT_Check_Energy 0.54860456 OK ( 0.80 sec) H2O_tddfpt-t-2.inp:TDDFPT_Check_Osc_Strength - OK ( 0.80 sec) NO_tddfpt-t-2.inp:TDDFPT_Check_Energy 0.34034232 OK ( 2.89 sec) NO_tddfpt-t-2.inp:TDDFPT_Check_Osc_Strength 0.00082370684 OK ( 2.89 sec) H2O_tddfpt-s-3.inp:TDDFPT_Check_Energy 0.54339004 OK ( 0.89 sec) H2O_tddfpt-s-3.inp:TDDFPT_Check_Osc_Strength 0.80526481 OK ( 0.89 sec) H2O_tddfpt-t-3.inp:TDDFPT_Check_Energy 0.57903031 OK ( 0.88 sec) H2O_tddfpt-t-3.inp:TDDFPT_Check_Osc_Strength - OK ( 0.88 sec) NO_tddfpt-s-3.inp:TDDFPT_Check_Energy 0.32633116 OK ( 2.14 sec) NO_tddfpt-s-3.inp:TDDFPT_Check_Osc_Strength 0.0010064162 OK ( 2.14 sec) NO_tddfpt-t-3.inp:TDDFPT_Check_Energy 0.34034232 OK ( 2.95 sec) NO_tddfpt-t-3.inp:TDDFPT_Check_Osc_Strength 0.00082370684 OK ( 2.95 sec) H2O_tddfpt_NTO.inp:TDDFPT_Check_Energy 0.54243167 OK ( 1.57 sec) H2O_tddfpt_NTO.inp:TDDFPT_Check_Osc_Strength 0.01674626 OK ( 1.57 sec) H2O_tddfpt_NTO_slist.inp:TDDFPT_Check_Energy 0.54243167 OK ( 1.26 sec) H2O_tddfpt_NTO_slist.inp:TDDFPT_Check_Osc_Strength 0.01674626 OK ( 1.26 sec) H2O_tddfpt_NTO_restart.inp:TDDFPT_Check_Energy 0.54243167 OK ( 1.07 sec) H2O_tddfpt_NTO_restart.inp:TDDFPT_Check_Osc_Strength 0.01674626 OK ( 1.07 sec) H2_kp_tddfpt_none_mp.inp:TDDFPT_Check_Energy 0.65826768 OK ( 1.19 sec) H2_kp_tddfpt_none_mp.inp:TDDFPT_Check_Osc_Strength 0.36697616 OK ( 1.19 sec) H2_kp_tddfpt_none_general.inp:TDDFPT_Check_Energy 0.65826768 OK ( 1.13 sec) H2_kp_tddfpt_none_general.inp:TDDFPT_Check_Osc_Strength 0.36697616 OK ( 1.13 sec) H2_kp_tddfpt_none_sym.inp:TDDFPT_Check_Energy 0.46546554 OK ( 1.11 sec) H2_kp_tddfpt_none_sym.inp:TDDFPT_Check_Osc_Strength 0.51898266 OK ( 1.11 sec) H2_kp_tddfpt_none_scf_moment.inp:TDDFPT_Check_Energy 0.65826768 OK ( 1.34 sec) H2_kp_tddfpt_none_scf_moment.inp:TDDFPT_Check_Osc_Strength 0.42166952 OK ( 1.34 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-tddfpt (218 of 423) done in 64.65 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-ecp-2 ICl_lanl2dz_gpw.inp - OK ( 7.65 sec) Rn_stuttgart_gapw.inp 3584.128217 OK ( 29.14 sec) SbH3_def2_gapw.inp -241.6014363 OK ( 14.05 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-ecp-2 (219 of 423) done in 50.83 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QMMM/DFTB/regtest wdim_scc.inp -4.071762227 OK ( 0.45 sec) wdim_nonscc.inp -4.103196492 OK ( 0.48 sec) wdimmc_scc.inp -4.073207387 OK ( 0.51 sec) wdimmc_nonscc.inp -4.104297786 OK ( 0.50 sec) epc_1.inp -4.071784049 OK ( 0.49 sec) epc_2.inp -4.071742011 OK ( 0.49 sec) epc_3.inp -4.103221098 OK ( 0.45 sec) epc_4.inp -4.071792194 OK ( 0.50 sec) fdeb_1.inp - OK ( 1.13 sec) fdeb_2.inp - OK ( 1.48 sec) fdeb_3.inp - OK ( 0.83 sec) fdeb_4.inp - OK ( 1.67 sec) fdeb_5.inp - OK ( 1.22 sec) fdeb_6.inp - OK ( 2.04 sec) fdeb_7.inp - OK ( 3.53 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QMMM/DFTB/regtest (220 of 423) done in 15.78 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-almo-trustr BN-cg.inp -101.7013857 OK ( 5.19 sec) FHchain-dogleg.inp -99.28298486 OK ( 12.37 sec) water-ionic-md-cauchy.inp -33.94233707 OK ( 2.83 sec) ice-block-diag-trustr.inp -137.5573045 OK ( 7.59 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-almo-trustr (221 of 423) done in 27.98 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-epr-1 NO2-EPR-1.inp -0.0012817 OK ( 4.56 sec) NO2-EPR-2.inp -0.00142773 OK ( 6.10 sec) NO2-EPR-3.inp -0.00166564 OK ( 5.66 sec) NO2-EPR-keys-1.inp -0.00130768 OK ( 4.32 sec) H2Om.inp -75.90112324 OK ( 3.83 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-epr-1 (222 of 423) done in 24.46 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-tddfpt-admm h2o_a01.inp -17.2400577 OK ( 5.73 sec) h2o_a02.inp -17.13768749 OK ( 5.97 sec) h2o_a03.inp -17.20803957 OK ( 13.48 sec) h2o_a04.inp -17.08536849 OK ( 6.09 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-tddfpt-admm (223 of 423) done in 31.27 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-lrigpw H2He_tz2p_lri.inp -3.855057313 OK ( 5.07 sec) H2_tz2p_lri_diag.inp -1.057769084 OK ( 2.01 sec) H2_tz2p_lri_ot.inp -1.108946588 OK ( 2.04 sec) O2_opt_lribas.inp 0.0001055025 OK ( 2.38 sec) O2_opt_lribas_contract.inp 0.010713267 OK ( 2.07 sec) O2_debug_ints.inp - OK ( 4.32 sec) H2O_lri_stress.inp -17.14960221 OK ( 1.67 sec) H2O_lri_inv_autoselect.inp -17.14529622 OK ( 1.04 sec) H2O_lri_shg.inp -10.25090614 OK ( 1.29 sec) H2O_lri_molopt.inp -17.16068991 OK ( 6.07 sec) H2O_lri_ppl.inp 0.000961688686 OK ( 5.49 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-lrigpw (224 of 423) done in 33.44 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-admm-3 CH4-BP-NONE_OT_OFF.inp -8.077121362 OK ( 2.89 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.079211085 OK ( 4.07 sec) CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp -8.079211851 OK ( 2.69 sec) CH4-BP-CAUCHY.inp -8.079211085 OK ( 3.65 sec) CH4-BP-CAUCHY_OT_OFF.inp -8.079211851 OK ( 2.72 sec) H2+-BLOCKED-PURIFY-OFF.inp -0.4579564755 OK ( 3.53 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.5454085024 OK ( 3.74 sec) admm_dbcsr_thread_dist.inp -217.9258136 OK ( 6.63 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-admm-3 (225 of 423) done in 29.93 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-kind ch2o_1.inp -22.56644339 OK ( 0.78 sec) ch2o_2.inp -22.56644339 OK ( 0.75 sec) ch2o_3.inp -59.93603129 OK ( 0.75 sec) ch2o_4.inp -59.93603129 OK ( 0.73 sec) ch2o_5.inp -22.56644339 OK ( 0.76 sec) ch2o_6.inp -59.93603129 OK ( 0.74 sec) ch2o_7.inp -22.56644339 OK ( 0.79 sec) ch2o_8.inp -22.56644339 OK ( 0.62 sec) ch2o_9.inp -22.56644339 OK ( 0.73 sec) H2_upf.inp -1.135018641 OK ( 4.19 sec) H2O_upf.inp -17.11481786 OK ( 6.10 sec) CH2O_upf.inp -22.74201478 OK ( 7.14 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-kind (226 of 423) done in 24.09 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-admm-libxc H2O-BP-PBEX.inp -17.17292555 OK ( 3.20 sec) H2O-BP-OPTX.inp -17.17308288 OK ( 3.50 sec) H2O-BP-BECKEX.inp -17.17219212 OK ( 2.16 sec) H2O-BP-Coul.inp -17.17292555 OK ( 2.02 sec) H2O-BP-sr.inp -16.71207469 OK ( 2.54 sec) H2O-BP-lr.inp -16.68987157 OK ( 2.64 sec) H2O-BP-cl.inp -17.63507875 OK ( 2.86 sec) H2O-BP-cl-trunc.inp -17.62988499 OK ( 4.53 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-admm-libxc (227 of 423) done in 23.45 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-gpw-2-2 C.inp -5.338630598 OK ( 3.21 sec) H2O-meta_kinds.inp -17.16166675 OK ( 2.33 sec) H2O-meta.inp -17.16168354 OK ( 2.30 sec) H2O-meta_res0.inp -17.16173774 OK ( 1.30 sec) H2O-meta_res1.inp -17.16200759 OK ( 0.98 sec) H2O-meta_res2.inp -17.16019189 OK ( 1.70 sec) H2O-meta_res3.inp -17.16211384 OK ( 1.63 sec) H2O-tpss.inp -34.4756404 OK ( 1.44 sec) H2O-tpss_new.inp -34.4756404 OK ( 1.42 sec) farming.inp - OK ( 2.90 sec) H2O-meta_coord.inp -17.15682022 OK ( 2.40 sec) H2O-meta_coord_1.inp -17.16123332 OK ( 1.64 sec) H2O-meta_coord_2.inp -17.15682007 OK ( 1.63 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-gpw-2-2 (228 of 423) done in 24.89 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/SE/regtest-4 4ring1.inp -596.9932047 OK ( 2.07 sec) 4ring2.inp -596.992537 OK ( 2.11 sec) 5ring1.inp -747.2103543 OK ( 1.99 sec) 5ring2.inp -747.2103543 OK ( 1.84 sec) 5ring3.inp -747.2096556 OK ( 1.70 sec) 6ring1.inp -896.901104 OK ( 1.87 sec) 6ring2.inp -896.9011801 OK ( 1.83 sec) 6ring3.inp -896.9005808 OK ( 2.14 sec) 6ring4.inp -896.900574 OK ( 1.83 sec) 6ring5.inp -896.9028938 OK ( 1.88 sec) 6ring6.inp -896.9005872 OK ( 1.79 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/SE/regtest-4 (229 of 423) done in 21.04 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QMMM/xTB/regtest wdim_scc.inp -5.770172371 OK ( 0.48 sec) wdim_nonscc.inp -5.770172371 OK ( 0.51 sec) wdimmc_scc.inp -5.766599393 OK ( 0.55 sec) wdimmc_nonscc.inp -5.766599393 OK ( 0.53 sec) epc_1.inp -5.770199034 OK ( 0.57 sec) epc_2.inp -5.770172371 OK ( 0.49 sec) epc_3.inp -5.770199034 OK ( 0.54 sec) epc_4.inp -5.770211194 OK ( 0.62 sec) fdeb_1.inp - OK ( 1.62 sec) fdeb_2.inp - OK ( 1.52 sec) fdeb_3.inp - OK ( 1.11 sec) fdeb_4.inp - OK ( 2.12 sec) fdeb_5.inp - OK ( 1.42 sec) fdeb_6.inp - OK ( 1.53 sec) fdeb_7.inp - OK ( 1.87 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QMMM/xTB/regtest (230 of 423) done in 15.47 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-ot-refine-2 h2o_ot_chol_1.inp -17.13939625 OK ( 0.64 sec) h2o_ot_chol_diis_1.inp -17.13847257 OK ( 0.60 sec) h2o_ot_lwdn_1.inp -17.13940496 OK ( 0.65 sec) h2o_ot_lwdn_diis_1.inp -17.13832135 OK ( 0.60 sec) o2_ot_chol_1.inp -31.80544971 OK ( 0.80 sec) o2_ot_chol_diis_1.inp -31.82229826 OK ( 0.70 sec) o2_ot_lwdn_1.inp -31.80618658 OK ( 0.74 sec) o2_ot_lwdn_diis_1.inp -31.81621403 OK ( 0.73 sec) h2o_ot_precond_2.inp -16.08174175 OK ( 0.52 sec) h2o_ot_precond_3.inp -16.08174175 OK ( 0.54 sec) h2o_ot_precond_5.inp -15.99918948 OK ( 0.47 sec) h2o_ot_precond_6.inp -15.99918948 OK ( 0.47 sec) h2o_ot_precond_7.inp -15.97103079 OK ( 0.46 sec) h2o_ot_precond_8.inp -15.97103079 OK ( 0.52 sec) h2o_ot_precond_10.inp -16.03148125 OK ( 0.53 sec) h2o_ot_precond_11.inp -16.03148125 OK ( 0.45 sec) no_ot_precond_2.inp -24.55091532 OK ( 0.55 sec) no_ot_precond_3.inp -24.55091532 OK ( 0.55 sec) no_ot_precond_5.inp -24.52785847 OK ( 0.56 sec) no_ot_precond_6.inp -24.52785847 OK ( 0.54 sec) no_ot_precond_7.inp -24.50843742 OK ( 0.58 sec) no_ot_precond_8.inp -24.50843742 OK ( 0.56 sec) no_ot_precond_10.inp -24.51330399 OK ( 0.57 sec) no_ot_precond_11.inp -24.51330399 OK ( 0.50 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-ot-refine-2 (231 of 423) done in 13.82 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-mp2-lr-grad H2O_mp2_lr.inp -16.92805951 OK ( 6.16 sec) H2O_mp2_lr_mme.inp -16.85268784 OK ( 8.33 sec) CH_mp2_lr.inp -7.102752392 OK ( 6.86 sec) H2O_mp2_lr_Coulomb_metric.inp - OK ( 6.34 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-mp2-lr-grad (232 of 423) done in 27.69 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-ri-rpa-grad RI_RPA_grad_MP2_H2O.inp -16.99461845 OK ( 8.87 sec) RI_RPA_grad_MP2_H2O_chol_off.inp -16.9995967 OK ( 8.52 sec) RI_RPA_grad_MP2_CH3.inp -7.515607385 OK ( 9.32 sec) RI_RPA_grad_MP2_H2O_HF_PBE.inp -17.05784262 OK ( 8.20 sec) RI_RPA_grad_MP2_H2O_HF_PBE_ADMM.inp -17.06623363 OK ( 6.68 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-ri-rpa-grad (233 of 423) done in 41.60 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-as-fci h2_as_fci.inp -1.157903329 OK ( 3.39 sec) h2_as_fci_uks.inp -1.15790296 OK ( 4.98 sec) h2_as_fci_roks.inp -0.5476191056 OK ( 2.58 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-as-fci (234 of 423) done in 10.95 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-almo-1 almo-x.inp -137.6531229 OK ( 1.86 sec) almo-guess.inp -137.6530429 OK ( 3.46 sec) almo-scf.inp -137.6522141 OK ( 4.04 sec) almo-d.inp -85.96394479 OK ( 6.22 sec) almo-fullx.inp -137.6538995 OK ( 2.13 sec) almo-fullx-then-scf.inp -137.6530434 OK ( 3.17 sec) almo-then-wannier.inp -137.653091 OK ( 2.15 sec) almo-doublet-no-charge.inp -33.64325647 OK ( 14.53 sec) almo-singlet-charge.inp -33.62143766 OK ( 6.35 sec) almo-triplet-charge.inp -48.1801679 OK ( 12.31 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-almo-1 (235 of 423) done in 56.23 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-ri-mp2 RI_MP2_H2O.inp -17.18255767 OK ( 5.66 sec) RI_MP2_H2O_MME.inp -17.05423699 OK ( 2.51 sec) RI_MP2_H2O_NONORTHO_MME.inp -17.10019376 OK ( 9.18 sec) RI_MP2_CH3.inp -7.284101371 OK ( 3.06 sec) RI_MP2_CH3_single_group.inp -7.284101371 OK ( 3.48 sec) RI_MP2_CH3_auto.inp -7.28398619 OK ( 3.21 sec) RI_MP2_H2O_svd.inp -17.04948563 OK ( 3.00 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-ri-mp2 (236 of 423) done in 30.11 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-mom-2 h2o_pbe0_admm-none_gs.inp -17.24968568 OK ( 4.49 sec) h2o_pbe0_admm-none_mom_s1.inp -16.94939354 OK ( 4.09 sec) h2o_pbe0_admm-none_mom_s2.inp -16.86211843 OK ( 5.76 sec) h2o_pbe0_admm-none_t1.inp -16.96838171 OK ( 4.45 sec) h2o_pbe0_admm-none_mom_t2.inp -16.87134032 OK ( 5.37 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-mom-2 (237 of 423) done in 24.15 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-stress LiH-stress-lda-rks.inp 143.2163169 OK ( 1.79 sec) LiH-stress-lda-uks.inp -541.3312336 OK ( 2.33 sec) LiH-stress-pbe-rks.inp 3105.924288 OK ( 2.20 sec) LiH-stress-pbe-uks.inp 1150.907443 OK ( 3.67 sec) SiC-stress-pbe-nlcc.inp -184632.3671 OK ( 1.67 sec) SiC-stress-tpss.inp 13314.50561 OK ( 10.25 sec) SiC-stress-br89.inp -51222.34096 OK ( 8.43 sec) LiH-stress-pbe-uks-vdW.inp -2613.767866 OK ( 3.61 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-stress (238 of 423) done in 33.95 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-slab hbn3_1h2o_ff.inp 5.2559721 OK ( 13.58 sec) hbn3_1h2o_ff_pyz.inp 5.2623661 OK ( 7.45 sec) hbn3_1h2o_dipcor_ff.inp 6.4239006 OK ( 13.87 sec) hbn3_1h2o_dipcor_ff_pyz.inp 5.6389958 OK ( 8.21 sec) hbn3_1h2o_ff_pyz_2dps.inp 5.7047448 OK ( 12.26 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-slab (239 of 423) done in 55.37 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-admm-2 CH3-BP-CAUCHY_SUBSPACE.inp -7.400420565 OK ( 6.29 sec) CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp -7.400820804 OK ( 3.93 sec) CH3-BP-CAUCHY.inp -7.400420565 OK ( 5.95 sec) CH3-BP-CAUCHY_OT_OFF.inp -7.400820804 OK ( 3.88 sec) CH4-BP-MO_DIAG.inp -8.079211085 OK ( 3.94 sec) CH4-BP-MO_NO_DIAG.inp -8.079211085 OK ( 3.68 sec) CH4-BP-NONE.inp -8.077120267 OK ( 3.83 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-admm-2 (240 of 423) done in 31.50 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/Fist/regtest-14 argon-nve.inp -0.1746237422 OK ( 1.01 sec) argon-nose.inp -0.1695623756 OK ( 1.14 sec) argon-csvr.inp -0.170032262 OK ( 0.97 sec) argon-gle.inp -0.1788822513 OK ( 1.04 sec) argon-gle_r.inp -0.1703203103 OK ( 1.18 sec) water_mm3.inp 0.003534941657 OK ( 0.45 sec) lamol.inp 0.8088165094 OK ( 1.01 sec) imp_test_11.inp 0.8045746472 OK ( 0.43 sec) imp_test_12.inp 0.8045746472 OK ( 0.42 sec) imp_test_21.inp 0.8045746472 OK ( 0.40 sec) imp_test_22.inp 0.8045746472 OK ( 0.34 sec) opbend_test.inp 3.691532536 OK ( 0.44 sec) 11_exvdw_12_exei.inp 1.75019865 OK ( 0.46 sec) 11_exvdw_11_exei.inp -3.230293213 OK ( 0.43 sec) 12_exvdw_12_exei.inp 1.313453413 OK ( 0.44 sec) 12_exvdw_12_exei_list_1.inp -3.66703845 OK ( 0.45 sec) 12_exvdw_12_exei_list_1_check.inp -3.66703845 OK ( 0.46 sec) 12_exvdw_12_exei_list_2.inp 1.75019865 OK ( 0.45 sec) 12_exvdw_12_exei_list_2_c.inp 1.75019865 OK ( 0.45 sec) 12_exvdw_12_exei_list_empty.inp -3.230293213 OK ( 0.42 sec) H2O-1-fues.inp 0.01536775078 OK ( 0.45 sec) ignore.inp -9.116365366e-07 OK ( 0.49 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/Fist/regtest-14 (241 of 423) done in 13.33 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-mp2-admm-grad H2O_grad_admm_none.inp -16.85941996 OK ( 5.48 sec) CH_grad_admm_none.inp -5.84682841 OK ( 7.77 sec) H2O_grad_admm.inp -16.8797727 OK ( 5.54 sec) CH_grad_admm.inp -5.847427827 OK ( 6.46 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-mp2-admm-grad (242 of 423) done in 25.25 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-stress-analytical-2d C_lda_analytic.inp 0.000856467692 OK ( 4.04 sec) C_lda_MT.inp 0.000856467694 OK ( 3.72 sec) C_lda_uks_analytic.inp 0.000856460984 OK ( 6.72 sec) C_lda_uks_MT.inp 0.000856460989 OK ( 7.50 sec) C_pbe_analytic.inp 0.000871100241 OK ( 5.05 sec) C_pbe_MT.inp 0.000871100242 OK ( 4.46 sec) C_pbe_uks_analytic.inp 0.000871096652 OK ( 7.95 sec) C_pbe_uks_MT.inp 0.000871096658 OK ( 8.27 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-stress-analytical-2d (243 of 423) done in 47.71 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-hirshfeld htest_1.inp -17.14603642 OK ( 0.64 sec) htest_2.inp -17.14603642 OK ( 0.59 sec) htest_3.inp -17.14603642 OK ( 0.54 sec) htest_4.inp -17.14603642 OK ( 0.61 sec) htest_5.inp -17.14603642 OK ( 0.61 sec) htest_6.inp -17.14603642 OK ( 0.69 sec) htest_7.inp -17.13771713 OK ( 0.64 sec) htest_8.inp -17.13771713 OK ( 0.72 sec) htest_9.inp -17.13771713 OK ( 0.65 sec) hlsd_1.inp -16.81101157 OK ( 0.74 sec) hlsd_2.inp -16.81101157 OK ( 0.95 sec) hlsd_3.inp -16.81101157 OK ( 0.78 sec) hlsd_4.inp -16.81101157 OK ( 0.77 sec) hlsd_5.inp -16.81101157 OK ( 0.88 sec) hlsd_6.inp -16.80070758 OK ( 0.91 sec) hlsd_7.inp -16.80070758 OK ( 0.83 sec) hlsd_8.inp -16.80070758 OK ( 0.94 sec) hlsd_9.inp -16.80070758 OK ( 0.96 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-hirshfeld (244 of 423) done in 13.47 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-admm-dm CH3-BP-McWeeny.inp -7.400420564 OK ( 7.19 sec) CH3-BP-NONE_DM.inp -7.397722021 OK ( 5.85 sec) CH3-BP-NONE_DM_OT_OFF.inp -7.398047871 OK ( 3.81 sec) CH4-BP-NONE_DM.inp -8.077120267 OK ( 3.44 sec) CH4-BP-NONE_DM_OT_OFF.inp -8.077121354 OK ( 2.73 sec) 2H2O-BLOCKED-NONE_DM.inp -34.07863706 OK ( 3.08 sec) H2+-BLOCKED-NONE_DM.inp -0.4579564755 OK ( 3.39 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-admm-dm (245 of 423) done in 29.49 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/Fist/regtest-1-1 Si_1000_bazant.inp -170.1831623 OK ( 1.90 sec) Si_1000_lenosky.inp -78.07984717 OK ( 1.83 sec) Si_1000_stillinger_weber.inp -158.6346643 OK ( 1.70 sec) Si_1000_tersoff.inp -169.5263393 OK ( 1.67 sec) pot_input.inp 0.0427871243 OK ( 0.46 sec) pot_bond.inp 0.01832010638 OK ( 0.48 sec) pot_bend.inp 0.006399018117 OK ( 0.46 sec) pot_ub.inp 0.002959259734 OK ( 0.49 sec) pot_tor.inp 0.01187788307 OK ( 0.46 sec) pot_onfo.inp -1.351015568e-05 OK ( 0.44 sec) pot_onfo_elec.inp -1.351015568e-05 OK ( 0.47 sec) gmax.inp -1.082992226 OK ( 0.51 sec) argon_wildcard.inp -0.2096349295 OK ( 0.54 sec) argon_muc.inp -0.4170663342 OK ( 1.13 sec) argon_muc-r.inp -0.4190923589 OK ( 1.16 sec) argon.inp -0.2112299639 OK ( 0.93 sec) argon_npt.inp -0.2059740245 OK ( 1.01 sec) water_1.inp 0.003747604587 OK ( 0.93 sec) water_1_res_1.inp 0.002806767262 OK ( 0.48 sec) water_1_res_2.inp 0.009063524399 OK ( 0.49 sec) water_1_res_3.inp 0.008010945505 OK ( 0.51 sec) water_2.inp 0.002683365303 OK ( 0.86 sec) water_2_rescaleF.inp 0.9387010189 OK ( 0.90 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/Fist/regtest-1-1 (246 of 423) done in 19.79 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-as-dft h2_2-2.inp 3.69373843 OK ( 3.35 sec) h2_manual_1+2.inp 3.69373843 OK ( 3.34 sec) h2_manual_1+3.inp 3.69884091 OK ( 3.40 sec) h2_manual_1+4.inp 3.86984321 OK ( 3.21 sec) h2_manual_1+2_1+3.inp 8.68621321 OK ( 4.55 sec) h2_manual_1+3_1+2.inp 8.68621321 OK ( 4.55 sec) h2_manual_UKS_1+2.inp 8.52386601 OK ( 4.56 sec) h2_lr_trunc.inp 6.68026227 OK ( 6.07 sec) h2_as_xc_section.inp 6.70128392 OK ( 6.64 sec) h2_as_mixing.inp 3.69373843 OK ( 3.34 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-as-dft (247 of 423) done in 42.99 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/xTB/regtest-debug ch2o_t01.inp 1.089157505 OK ( 0.60 sec) ch2o_t02.inp 1.089157505 OK ( 0.71 sec) ch2o_t03.inp 1.127283642 OK ( 0.82 sec) ch2o_t04.inp 1.098289251 OK ( 0.80 sec) ch2o_t05.inp 22.68436521 OK ( 0.72 sec) ch2o_t06.inp 22.9748436 OK ( 0.74 sec) ch2o_t07.inp 0.9541018349 OK ( 8.62 sec) ch2o_t08.inp 0.9631215213 OK ( 8.34 sec) ch2o_t10.inp - OK ( 0.44 sec) ch3br_nonbond_2.inp -11.78062819 OK ( 1.16 sec) ch3br_nonbond.inp -11.78062802 OK ( 0.50 sec) ch3br_atprop_nonbond.inp -11.78112904 OK ( 1.41 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/xTB/regtest-debug (248 of 423) done in 24.87 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-sos-mp2-grad RI_laplace_MP2_H2O.inp -17.12959445 OK ( 4.97 sec) RI_laplace_MP2_H2O_degen.inp -17.12959374 OK ( 5.37 sec) RI_laplace_MP2_CH3.inp -7.093754486 OK ( 8.60 sec) RI_laplace_MP2_H2O_id.inp -17.12820765 OK ( 5.65 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-sos-mp2-grad (249 of 423) done in 24.60 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/NNP/regtest-1 H2O-64_NNP_MD.inp 3751.242183 OK ( 3.63 sec) H2O_C-NNP_MD.inp 58.64880952 OK ( 0.61 sec) H2O-64_C-NNP_MD.inp 3751.242358 OK ( 4.30 sec) H2O-64_C-NNP_MD-NpT.inp 3751.26784 OK ( 4.35 sec) H2O-64_C-NNP_MD-NpT-numeric.inp 3751.248416 OK ( 15.01 sec) H2O-64_C-NNP_biased_MD.inp 3751.242322 OK ( 3.86 sec) H2O-64_C-NNP_biased_MD_restart.inp 3751.241244 OK ( 3.86 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/NNP/regtest-1 (250 of 423) done in 35.62 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-ec-meta N2_pade_tpss.inp -19.52954681 OK ( 1.40 sec) N2_tpss_pade.inp -19.79549239 OK ( 2.32 sec) N2_pade_br89.inp -19.51904404 OK ( 1.49 sec) N2_br89_pade.inp -19.79537031 OK ( 2.94 sec) N2_pade_tpss_stress.inp -5019698.655 OK ( 1.66 sec) N2_tpss_pade_stress.inp -5026524.013 OK ( 2.57 sec) N2_pade_br89_stress.inp -5032732.521 OK ( 2.01 sec) N2_br89_pade_stress.inp -5025432.922 OK ( 3.38 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-ec-meta (251 of 423) done in 17.78 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/Fist/regtest-10 ar3_angvel_zero_000.inp -0.0001893003303 OK ( 0.51 sec) ar3_angvel_zero_001.inp -0.0002818944212 OK ( 0.52 sec) ar3_angvel_zero_002.inp -0.0001879699115 OK ( 0.55 sec) water_2_angvel_zero_000.inp 0.004192763101 OK ( 0.47 sec) water_2_angvel_zero_001.inp 0.004345262845 OK ( 0.51 sec) water_2_angvel_zero_002.inp 0.0006549983072 OK ( 0.55 sec) nh3-meta-0.inp 0.1103559725 OK ( 0.82 sec) nh3-meta-1.inp 0.02395480691 OK ( 0.71 sec) nh3-meta-2.inp 0.006461194533 OK ( 0.66 sec) nh3-meta-3.inp 0.002564878078 OK ( 0.75 sec) nh3-meta-4.inp 0.01529445258 OK ( 0.96 sec) c60_pl_pl_angl1_restr.inp -14.80684558 OK ( 1.44 sec) c60_pl_pl_angl2_restr.inp -14.76763731 OK ( 1.40 sec) c60_meta_lagr.inp -14.69829146 OK ( 0.66 sec) 2gly_mtd_rp_dp_rmsd.inp -0.2869189165 OK ( 1.06 sec) 2gly_mtd_rprmsd.inp -0.28397515 OK ( 1.09 sec) 2gly_mtd_dprmsd.inp -0.287254065 OK ( 0.94 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/Fist/regtest-10 (252 of 423) done in 13.59 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-gpw-2-1 H2-vib.inp:Vib_freq 3855.524137 OK ( 2.69 sec) H2-vib.inp:Vib_frc_const 0.5670129502 OK ( 2.69 sec) H2-vib_tc.inp -5.75148845 OK ( 2.58 sec) N2_raman.inp:Vib_freq 2662.743559 OK ( 7.59 sec) N2_raman.inp:Vib_frc_const 3.757278526 OK ( 7.59 sec) H2O-2.inp -17.14619645 OK ( 0.87 sec) H2O-3.inp -17.14553123 OK ( 0.90 sec) H2O-4.inp -17.14677585 OK ( 0.73 sec) ZrO.inp -62.20561058 OK ( 0.68 sec) Ar-12.inp -21.04252 OK ( 0.76 sec) Ar-13.inp -21.12624107 OK ( 0.70 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-gpw-2-1 (253 of 423) done in 27.77 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-ps-implicit-1-2 Ar_mixed_periodic_planar.inp -21.07466878 OK ( 3.09 sec) Ar_mixed_periodic_cuboidal.inp -21.07467014 OK ( 3.18 sec) Ar_mixed_periodic_cylindrical.inp -21.07466822 OK ( 4.42 sec) Ar_mixed_periodic_cylindrical_yaa_zaa.inp -21.07438626 OK ( 1.22 sec) Ar_neumann.inp -21.07453252 OK ( 6.34 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-ps-implicit-1-2 (254 of 423) done in 18.26 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/Fist/regtest-gauss gsscs-gsscs.inp -0.1571932493 OK ( 0.45 sec) gss-gsscs.inp -0.1789539142 OK ( 0.39 sec) gss-gss.inp -0.1414271406 OK ( 0.43 sec) gss-pntcs.inp -0.1666364174 OK ( 0.42 sec) pntcs-gsscs.inp -0.2063489269 OK ( 0.37 sec) pntcs-pntcs.inp -0.2025709391 OK ( 0.42 sec) pnt-gsscs.inp -0.2137892929 OK ( 0.39 sec) pnt-gss.inp -0.1910652897 OK ( 0.42 sec) pnt-pntcs.inp -0.2068577256 OK ( 0.41 sec) pnt-pnt.inp -0.2059018994 OK ( 0.40 sec) gcd.gcd.inp -0.2374898971 OK ( 0.44 sec) gcd.pcd.inp -0.2108033655 OK ( 0.42 sec) gc_.gcd.inp -0.1953044272 OK ( 0.41 sec) gc_.gq_.inp -0.2404962634 OK ( 0.37 sec) gc_.pcd.inp -0.1867886024 OK ( 0.44 sec) g_d.g_d.inp 0.00289073679 OK ( 0.44 sec) g_d.p_d.inp 0.001676117357 OK ( 0.44 sec) pcd.gcd.inp -0.2108033655 OK ( 0.45 sec) pcd.pcd.inp -0.247802765 OK ( 0.41 sec) pc_.gcd.inp -0.1867886024 OK ( 0.35 sec) pc_.gq_.inp -0.2125465276 OK ( 0.40 sec) pc_.pcd.inp -0.1903379851 OK ( 0.43 sec) pc_.pq_.inp -0.2518713293 OK ( 0.43 sec) p_d.g_d.inp 0.001676117357 OK ( 0.41 sec) p_d.p_d.inp 0.00391208105 OK ( 0.40 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/Fist/regtest-gauss (255 of 423) done in 10.35 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/xTB/regtest-stda-force h2o_f12.inp -5.850528424 OK ( 30.12 sec) h2o_f13.inp -5.768600886 OK ( 28.72 sec) h2o_f14.inp -5.768600886 OK ( 29.37 sec) h2o_f18.inp -5.769047574 OK ( 28.03 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/xTB/regtest-stda-force (256 of 423) done in 116.24 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-sparsity Ar-ref-1.inp -41.93881705 OK ( 0.99 sec) Ar-ref-2.inp -42.09263109 OK ( 1.27 sec) Ar-ref-3.inp -42.1148899 OK ( 5.29 sec) Ar-ref-4.inp -42.28547137 OK ( 6.39 sec) Ar-ref-5.inp -42.1148899 OK ( 2.32 sec) Ar-ref-6.inp -42.28547137 OK ( 2.81 sec) Ar-ref-7.inp -42.28547137 OK ( 2.90 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-sparsity (257 of 423) done in 21.98 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/Fist/regtest-13 pc-222.inp -17.62196412 OK ( 3.09 sec) check_ex_14.inp 0.005020140884 OK ( 0.42 sec) test_ex_14.inp 0.005020140884 OK ( 0.41 sec) si_muc_cell_opt.inp -2.299840343 OK ( 0.52 sec) H2O2_auto_excl.inp 1.344430914 OK ( 0.42 sec) H2O2_topo_excl.inp 1.351188671 OK ( 0.42 sec) SF6_auto_excl.inp 0.03655409037 OK ( 0.39 sec) SF6_topo_excl.inp 0.0505048798 OK ( 0.37 sec) Pt_1H2O_eam_tersoff.inp -0.323317212 OK ( 0.37 sec) Si_direct_cell_opt.inp -20.28131888 OK ( 1.84 sec) Si_direct_cell_opt_sym.inp -20.28131888 OK ( 0.71 sec) Si_nosym_hexagonal_abc.inp -18.37504322 OK ( 1.29 sec) Si_nosym_hexagonal.inp -18.37504322 OK ( 1.34 sec) Si_sym_hexagonal_gamma_120.inp -18.37504322 OK ( 1.03 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/Fist/regtest-13 (258 of 423) done in 12.63 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QMMM/QS/regtest-2-erf H2O-qmmm-gauss-14-geep-2.inp -12.90417645 OK ( 0.56 sec) H2O-qmmm-gauss-14-geep-3.inp -12.90712061 OK ( 0.57 sec) H2O-qmmm-gauss-14-geep-4.inp -12.90733561 OK ( 0.55 sec) H2O-qmmm-gauss-14-geep-5.inp -12.92642687 OK ( 0.60 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92230602 OK ( 0.58 sec) H2O-qmmm-gauss-14-geep-7.inp -12.91849697 OK ( 0.51 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91621683 OK ( 0.54 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91437166 OK ( 0.59 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91328069 OK ( 0.61 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91297474 OK ( 0.63 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91332341 OK ( 0.62 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91325023 OK ( 0.69 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91299456 OK ( 0.82 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91325019 OK ( 2.70 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91325925 OK ( 2.85 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91336718 OK ( 3.24 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91336754 OK ( 3.68 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QMMM/QS/regtest-2-erf (259 of 423) done in 20.35 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-nonortho graphite.inp -20.27797111 OK ( 1.24 sec) graphite2.inp -18.21648485 OK ( 1.29 sec) graphite3.inp -20.2779714 OK ( 1.23 sec) graphite-stm.inp - OK ( 6.51 sec) graphite-lumo.inp -14.812404 OK ( 1.95 sec) graph_b111.inp 216907.3224 OK ( 5.61 sec) graph_b111_gapw.inp 171728.6414 OK ( 8.03 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-nonortho (260 of 423) done in 25.85 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-hole-funct CH_BeckeRoussel_R_0.0.inp -5.835982059 OK ( 1.93 sec) CH_BeckeRoussel_R_1.0.inp -5.251564018 OK ( 4.02 sec) H2O_BeckeRoussel_R_0.0.inp -16.82229711 OK ( 0.85 sec) H2O_BeckeRoussel_R_1.0.inp -13.7937285 OK ( 0.86 sec) H2O_LDA_HOLE_T_C_LR_1.0.inp -13.3805829 OK ( 0.64 sec) CH_LDA_HOLE_T_C_LR_1.0.inp -4.513987965 OK ( 2.16 sec) H2O_PBE_HOLE_T_C_LR_1.0.inp -13.36240855 OK ( 0.90 sec) CH_PBE_HOLE_T_C_LR_1.0.inp -4.56517984 OK ( 6.33 sec) CH_GV09_1.0.inp -4.598726884 OK ( 10.03 sec) H2O_GV09_1.0.inp -13.36025091 OK ( 10.68 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-hole-funct (261 of 423) done in 38.40 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QMMM/QS/regtest-2-swave H2O-qmmm-gauss-14-geep-2.inp -12.90734521 OK ( 0.55 sec) H2O-qmmm-gauss-14-geep-3.inp -12.91283408 OK ( 0.55 sec) H2O-qmmm-gauss-14-geep-4.inp -12.91058208 OK ( 0.47 sec) H2O-qmmm-gauss-14-geep-5.inp -12.94682755 OK ( 0.58 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92452861 OK ( 0.50 sec) H2O-qmmm-gauss-14-geep-7.inp -12.92123919 OK ( 0.59 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91960951 OK ( 0.55 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91867787 OK ( 0.48 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91834968 OK ( 0.56 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91820136 OK ( 0.62 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91847145 OK ( 0.65 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91841636 OK ( 0.54 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91812154 OK ( 0.69 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91839103 OK ( 0.75 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91855955 OK ( 0.90 sec) H2O-qmmm-gauss-14-geep-17.inp -12.9186126 OK ( 1.14 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91839463 OK ( 8.36 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QMMM/QS/regtest-2-swave (262 of 423) done in 18.47 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/xTB/regtest-4 H2O-32-xtb-ls-1.inp -46.14044075 OK ( 1.11 sec) H2O-32-xtb-ls-2.inp -46.14989722 OK ( 0.58 sec) H2O-32-xtb-ls-3.inp -92.31466215 OK ( 0.75 sec) H2O-32-xtb-ls-4.inp -92.31466097 OK ( 0.89 sec) H2O-32-xtb-ls-5.inp -92.31466182 OK ( 0.78 sec) H2O-32-xtb-ls-6.inp -92.31466097 OK ( 0.79 sec) H2O-32-xtb-ls-7.inp -92.3146618 OK ( 0.74 sec) H2O-32-xtb-ls-8.inp -92.31466182 OK ( 0.88 sec) H2O-xtb-tc2-1.inp -92.3146631 OK ( 1.12 sec) H2O-xtb-tc2-2.inp -92.3146631 OK ( 1.21 sec) H2O-32-xtb-trs4.inp -46.14989725 OK ( 0.73 sec) H2O-32-xtb-trs4-dyn.inp -46.14989725 OK ( 0.79 sec) h2o_vib.inp:Vib_freq 1465.621232 OK ( 2.92 sec) h2o_vib.inp:Vib_frc_const 0.08792111356 OK ( 2.92 sec) tmol.inp -41.90845661 OK ( 0.89 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/xTB/regtest-4 (263 of 423) done in 17.08 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-ps-implicit-2-3 H2O_mixed_periodic_cuboidal.inp -17.23631232 OK ( 8.75 sec) H2O_mixed_periodic_cylindrical.inp -17.321934 OK ( 5.63 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-ps-implicit-2-3 (264 of 423) done in 14.38 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-hybrid-3 CH3-hybrid-HSE06-lsd.inp -39.7849516 OK ( 3.85 sec) H2O-hybrid-b3lyp_shortcut.inp -76.3733894 OK ( 1.75 sec) H2O-hybrid-pbe0_shortcut.inp -76.31995335 OK ( 1.99 sec) Li-hybrid-rcam-b3lyp.inp -7.446077327 OK ( 4.09 sec) Ne-hybrid-rcam-b3lyp.inp -128.8726025 OK ( 2.59 sec) Li-hybrid-MCY3.inp -7.463236027 OK ( 5.42 sec) Ne-hybrid-MCY3.inp -128.8615994 OK ( 2.73 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-hybrid-3 (265 of 423) done in 22.42 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-nmr-5 h2o-gapw-1.inp 458.213 OK ( 2.10 sec) h2o-gapw-3.inp 68.8564 OK ( 1.81 sec) h2o-gapw-4.inp 427.748 OK ( 1.46 sec) o2-gapw-uks-1.inp 754.575 OK ( 4.77 sec) o2-gapw-uks-3.inp 1068.26 OK ( 4.46 sec) o2-gapw-uks-4.inp 766.648 OK ( 2.90 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-nmr-5 (266 of 423) done in 17.51 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-gpw-6-2 si8_noort_broy_wc_jacobi_all.inp 98.55605725 OK ( 5.88 sec) si8_noort_broy_wc_jacobi_ene2.inp 48.87645035 OK ( 5.39 sec) si8_noort_broy_wc_jacobi_ene1.inp 89.32958095 OK ( 5.57 sec) si8_noort_broy_wc_direct_ene.inp 285.2684605 OK ( 5.10 sec) si8_lsd_broy_stm.inp -30.92831595 OK ( 2.60 sec) si8_lsd_broy_wc_ene.inp 1440.465569 OK ( 2.58 sec) si8_lsd_broy_wc.inp 2032.378848 OK ( 2.52 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-gpw-6-2 (267 of 423) done in 29.64 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-gpw-7 si8_pmix_otdiag.inp -30.94979216 OK ( 2.24 sec) si8_broy_kry.inp -31.0653445 OK ( 3.36 sec) si8_broy_kry_r.inp -31.06537127 OK ( 7.40 sec) H2O-meta-mindisp.inp -17.14429286 OK ( 2.35 sec) H2O-meta-mindisp2.inp -17.15000414 OK ( 2.52 sec) si8_broy_lsd.inp -31.14863008 OK ( 3.73 sec) md-01.inp -1.163861679 OK ( 3.17 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-gpw-7 (268 of 423) done in 24.77 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-bs cu2cl6_m1_std.inp -184.395693 OK ( 6.88 sec) cu2cl6_m3_std.inp -184.4545159 OK ( 7.12 sec) cu2cl6_m1_clp6cud9.inp -183.9493004 OK ( 8.04 sec) cu2cl6_m3_clp6cud9.inp -184.4251373 OK ( 7.92 sec) o2.inp -31.67129697 OK ( 4.72 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-bs (269 of 423) done in 34.68 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-ecp ICl_lanl2dz_gpw.inp -26.20823873 OK ( 6.58 sec) Rn_stuttgart_gapw.inp -29.58723937 OK ( 11.82 sec) SbH3_def2_gapw.inp -241.4147693 OK ( 3.50 sec) HCl_ccECP.inp -15.45770943 OK ( 1.59 sec) HCl_force.inp - OK ( 2.86 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-ecp (270 of 423) done in 26.36 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-smeagol-1 au-2x2x3-bulk.inp 352 OK ( 18.07 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-smeagol-1 (271 of 423) done in 18.07 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-dft-vdw-corr-4 pbe_dftd4.inp -0.002831022303 OK ( 3.24 sec) pbe_dftd4_force.inp 4.37932362e-05 OK ( 3.31 sec) pbe_dftd4_stress.inp -203.1239147 OK ( 5.05 sec) pbe_dftd4_bsse.inp 0.006697 OK ( 4.70 sec) ta1.inp - OK ( 3.64 sec) ta2.inp - OK ( 3.49 sec) ta3.inp - OK ( 2.80 sec) ta4.inp 28359.91148 OK ( 6.81 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-dft-vdw-corr-4 (272 of 423) done in 33.03 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-dm-ls-scf-4 H2O-dft-ls-DEFAULTS.inp -17.03173771 OK ( 0.87 sec) H2O-dft-ls-NEWTONSCHULZ.inp -17.03173771 OK ( 0.88 sec) H2O-dft-ls-PROOT3.inp -17.03173772 OK ( 0.84 sec) H2O-dft-ls-PROOT4.inp -17.0317377 OK ( 0.90 sec) H2O-dft-ls-PROOT5.inp -17.0317376 OK ( 0.86 sec) H2O-dft-ls-NEWTONSCHULZ3.inp -17.03173771 OK ( 0.90 sec) H2O-dft-ls-NEWTONSCHULZ4.inp -17.03173771 OK ( 0.91 sec) H2O-dft-ls-NEWTONSCHULZ5.inp -17.03173771 OK ( 0.91 sec) H2O-dft-ls-NEWTONSCHULZ6.inp -17.03173771 OK ( 0.75 sec) H2O-dft-ls-NEWTONSCHULZ7.inp -17.03173771 OK ( 0.79 sec) H2O-dft-ls-NEWTONSCHULZ-SYMMETRIC.inp -17.03173771 OK ( 0.88 sec) H2O-dft-ls-SUBMATRIX-NS.inp -17.03173771 OK ( 0.96 sec) H2O-dft-ls-SUBMATRIX-NS3.inp -17.03173771 OK ( 0.83 sec) H2O-dft-ls-SUBMATRIX-DIRECT.inp -17.03173771 OK ( 0.87 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ.inp -17.03173771 OK ( 0.87 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ-LOWMEM.inp -17.03173771 OK ( 0.84 sec) H2O-dft-ls-FORCES.inp - OK ( 5.70 sec) H2O-dft-ls-STRESS-TENSOR.inp - OK ( 21.38 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-dm-ls-scf-4 (273 of 423) done in 40.94 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-mp2-admm-stress H2O_stress_admm_none.inp -87938.18513 OK ( 4.64 sec) CH_stress_admm_none.inp -36094.37304 OK ( 5.30 sec) H2O_stress_admm.inp -93574.51485 OK ( 4.86 sec) CH_stress_admm.inp -35244.9309 OK ( 5.37 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-mp2-admm-stress (274 of 423) done in 20.17 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-bse TDA_H2O_PBE_G0W0.inp:BSE_1st_excit_ener_TDA 7.7697 OK ( 1.82 sec) TDA_H2O_PBE_G0W0.inp:M113 0.014 OK ( 1.82 sec) TDA_H2O_PBE_evGW0.inp:BSE_1st_excit_ener_TDA 8.23 OK ( 2.35 sec) TDA_H2O_PBE_evGW0.inp:M113 0.015 OK ( 2.35 sec) TDA_H2O_PBE_evGW.inp:BSE_1st_excit_ener_TDA 8.7821 OK ( 2.37 sec) TDA_H2O_PBE_evGW.inp:M113 0.016 OK ( 2.37 sec) BSE_H2O_PBE_G0W0.inp:BSE_1st_excit_ener 7.7251 OK ( 1.88 sec) BSE_H2O_PBE_G0W0.inp:M114 0.014 OK ( 1.88 sec) BSE_H2O_PBE_evGW0.inp:BSE_1st_excit_ener 8.1873 OK ( 2.20 sec) BSE_H2O_PBE_evGW0.inp:M114 0.015 OK ( 2.20 sec) BSE_H2O_PBE_evGW.inp:BSE_1st_excit_ener 8.7415 OK ( 2.39 sec) BSE_H2O_PBE_evGW.inp:M114 0.016 OK ( 2.39 sec) TDA_H2O_PBE_G0W0_NTOs.inp 0.01983 OK ( 1.52 sec) BSE_H2O_PBE_G0W0_NTOs.inp 0.01164 OK ( 1.73 sec) TDA_H2O_PBE_G0W0_EXC_DESCR.inp 1.829 OK ( 1.84 sec) BSE_H2O_PBE_G0W0_EXC_DESCR.inp 1.8258 OK ( 1.75 sec) BSE_H2O_PBE_evGW0_RPA_screening.inp 17.5569 OK ( 2.37 sec) BSE_H2O_PBE_evGW0_TDHF_screening.inp 6.4894 OK ( 2.01 sec) BSE_H2O_PBE_evGW0_custom_screening.inp 14.9539 OK ( 1.97 sec) BSE_H2O_PBE_evGW0_spectra.inp:M124 25.3715 OK ( 2.19 sec) BSE_H2O_PBE_evGW0_spectra.inp:M125 0.7011 OK ( 2.19 sec) TDA_H2_PBE_G0W0_CHOLESKY_OFF.inp 16.975 OK ( 3.11 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-bse (275 of 423) done in 46.69 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-rtbse h2_rt.inp:M115 1.4579795e-06 OK ( 6.53 sec) h2_rt.inp:M116 -1.9237706e-17 OK ( 6.53 sec) h2_rt_cont.inp 8.6385601e-07 OK ( 4.98 sec) h2_delta.inp -0.021190421 OK ( 8.07 sec) h2_delta_cont.inp 0.0088156275 OK ( 7.88 sec) h2_ft.inp 8.4430117 OK ( 7.01 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-rtbse (276 of 423) done in 41.01 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-gpw-9 nlcc-mix.inp -18.1053046 OK ( 5.81 sec) C2H4_GRRM.inp -13.93037233 OK ( 0.61 sec) h2o_GRRM.inp:Vib_freq 1465.621232 OK ( 2.76 sec) h2o_GRRM.inp:Vib_frc_const 0.08792111356 OK ( 2.76 sec) C2H4_frozen_GRRM.inp -13.93037233 OK ( 0.68 sec) h2o_frozen_GRRM.inp 872.2650578 OK ( 2.22 sec) C2H4_SCINE.inp -13.1433352 OK ( 0.81 sec) h2o_SCINE.inp:Vib_freq 1465.621232 OK ( 2.78 sec) h2o_SCINE.inp:Vib_frc_const 0.08792111356 OK ( 2.78 sec) h2o_NEWTONX.inp:Vib_freq 1447.32592 OK ( 2.13 sec) h2o_NEWTONX.inp:Vib_frc_const 0.0857717303 OK ( 2.13 sec) cif_symbol_1st_column.inp -13.41107059 OK ( 0.70 sec) cif_symbol_2nd_column.inp -13.41107059 OK ( 0.65 sec) cif_symbol_missing.inp -13.41107059 OK ( 0.70 sec) read_extxyz_cell.inp -16.9411691 OK ( 1.83 sec) read_pdb_cell.inp -16.94123937 OK ( 1.76 sec) H2_rigpw.inp -1.18855546 OK ( 1.98 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-gpw-9 (277 of 423) done in 33.10 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-cdft-5 He2H-noconstraint.inp -5.883355211 OK ( 0.86 sec) He2H-cdft-state-1a.inp 1.594524947 OK ( 1.31 sec) He2H-cdft-state-1b.inp 0.5152357833 OK ( 2.38 sec) He2H-cdft-state-2a.inp 1.994632274 OK ( 2.20 sec) He2H-cdft-state-2b.inp 1.852668459 OK ( 1.29 sec) He2H-mixed-cdft-1.inp -6.848137196 OK ( 1.32 sec) He2H-mixed-cdft-2.inp -7.903685239 OK ( 1.31 sec) He2H-mixed-cdft-3.inp -5.780093247 OK ( 1.07 sec) He2H-mixed-cdft-4.inp -6.736747338 OK ( 3.52 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-cdft-5 (278 of 423) done in 15.26 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-rma H2O-32-dftb-ls-2_mult.inp -32.57418745 OK ( 0.59 sec) H2O-32-dftb-ls-2.inp -32.57418745 OK ( 0.63 sec) H2O-OT-ASPC-1.inp -17.13993295 OK ( 1.53 sec) H2O-OT-ASPC-1_clusters.inp -17.13993295 OK ( 1.60 sec) H2-big-nimages.inp -27.80842206 OK ( 1.21 sec) H2-big-nimages_clusters.inp -27.80842206 OK ( 1.15 sec) H2O_grad_gpw.inp -16.99004937 OK ( 5.96 sec) H2O-6.inp -17.14603642 OK ( 0.62 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-rma (279 of 423) done in 13.29 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-polar h2o_LRraman.inp 0.006179870499 OK ( 0.77 sec) h2o_LRraman_loc.inp 0.009267643345 OK ( 6.05 sec) h2o_LRraman_noort.inp 0.02021511224 OK ( 1.80 sec) H2O_md_polar.inp 0.6193793043 OK ( 8.10 sec) xTB_LRraman.inp 0.8073529938 OK ( 0.53 sec) xTB_LRraman_loc.inp 0.8073529938 OK ( 0.56 sec) h2o_LRraman_LRI.inp 0.00428351627 OK ( 1.60 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-polar (280 of 423) done in 19.40 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-mp2-lr-stress H2O_mp2_lr.inp -93262.89506 OK ( 4.55 sec) CH_mp2_lr.inp -57811.99842 OK ( 7.22 sec) H2O_mp2_lr_Coulomb_metric.inp -93254.25717 OK ( 4.48 sec) H2O_mp2_mix_cl.inp -82707.20316 OK ( 4.58 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-mp2-lr-stress (281 of 423) done in 20.83 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/LIBTEST/libbqb test_01.inp - OK ( 20.22 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/LIBTEST/libbqb (282 of 423) done in 20.22 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-rpa-lr H2O-ri-rpa-lr.inp -16.84782896 OK ( 3.43 sec) H2O-ri-rpa-lr-mme.inp -16.85102188 OK ( 2.87 sec) H2O-rpa-axk-lr.inp -16.82592832 OK ( 3.58 sec) H2O-rpa-cubic-lr.inp -16.86772488 OK ( 4.11 sec) H2O-rpa-cubic-lr-mme.inp -16.85766748 OK ( 2.48 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-rpa-lr (283 of 423) done in 16.47 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-hfx-stress ch3-admm.inp -71722.06992 OK ( 7.80 sec) ch3.inp 283902.802 OK ( 3.27 sec) ch4-admm.inp -71069.8465 OK ( 6.89 sec) h2o.inp 126297.5063 OK ( 2.47 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-hfx-stress (284 of 423) done in 20.43 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-cdft-4-3 HeH-noconstraint.inp -3.010674466 OK ( 1.24 sec) HeH-cdft-newton-fd1.inp -2.432124886 OK ( 3.64 sec) HeH-cdft-md-newton-1-1.inp -2.438122049 OK ( 2.40 sec) HeH-cdft-md-broyden-5-1.inp -2.438121661 OK ( 2.77 sec) HeH-cdft-md-broyden-5-5.inp -2.438121661 OK ( 2.78 sec) HeH-mixed-cdft-md-newton-1-1.inp -2.435138966 OK ( 2.76 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-cdft-4-3 (285 of 423) done in 15.60 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-dcdr h2o_apt.inp -0.879586 OK ( 1.87 sec) h2o_apt_dyn.inp -0.776093 OK ( 5.77 sec) h2o_apt_z-matrix.inp -0.882548 OK ( 1.70 sec) h2o_apt_uks.inp -0.879582 OK ( 4.44 sec) h2o_apt_uks_z-matrix.inp -0.882544 OK ( 3.49 sec) h2o_apt_loc.inp -0.879586 OK ( 2.13 sec) h2o_apt_pbc.inp -0.938707 OK ( 2.86 sec) h2o_apt_pbc_loc.inp -0.93877 OK ( 3.02 sec) h2o_aat.inp -0.857427 OK ( 3.54 sec) h2o_apt_fdiff.inp 0.0028031232 OK ( 2.00 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-dcdr (286 of 423) done in 30.82 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-gpw-6-4 c8_kerker_gapw.inp -42.05131514 OK ( 1.38 sec) c8_broy.inp -43.77621009 OK ( 1.39 sec) c8_broy_gop.inp -44.22132785 OK ( 2.04 sec) c8_broy_gapw.inp -41.31719461 OK ( 2.26 sec) c8_broy_gapw_gop.inp -41.82739237 OK ( 3.53 sec) Ne_nlcc_md.inp -70.15254024 OK ( 2.39 sec) c8_broy_elpa.inp -43.77621009 OK ( 1.22 sec) Ne_GAPW_nlcc_md.inp -70.17028026 OK ( 2.41 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-gpw-6-4 (287 of 423) done in 16.62 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-dft-vdw-corr-1 ch4-ch4-gpw-vdw.inp -16.13233305 OK ( 1.88 sec) dftd2_t1.inp -0.002910714182 OK ( 0.60 sec) dftd2_t2.inp -8.58060151e-06 OK ( 0.45 sec) dftd2_t3.inp -0.0001316583087 OK ( 0.46 sec) dftd2_t4.inp -0.0278560736 OK ( 1.30 sec) dftd3_t1.inp -0.001476851988 OK ( 0.58 sec) dftd3_t2.inp -6.284604445e-05 OK ( 0.47 sec) dftd3_t3.inp -0.000215884852 OK ( 0.46 sec) dftd3src1.inp -0.02610167828 OK ( 3.41 sec) dftd3src2.inp -0.01190472346 OK ( 7.06 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-dft-vdw-corr-1 (288 of 423) done in 16.66 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-dft-d3-s-ref scan_d3_s.inp -0.0004377083551 OK ( 3.64 sec) dftd3src1.inp -0.02610168063 OK ( 3.46 sec) dftd3src2.inp -0.01190472463 OK ( 6.91 sec) dftd3_t1.inp -0.001476852128 OK ( 0.60 sec) dftd3_t2.inp -6.284602909e-05 OK ( 0.50 sec) dftd3_t3.inp -0.0002158848508 OK ( 0.50 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-dft-d3-s-ref (289 of 423) done in 15.60 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-cdft-4-2 HeH-noconstraint.inp -3.010674466 OK ( 1.23 sec) HeH-cdft-newton-fd1backward.inp -2.800993544 OK ( 1.31 sec) HeH-cdft-newton-fd2.inp -2.713198438 OK ( 1.39 sec) HeH-cdft-newton-fd1central.inp -2.763576098 OK ( 1.45 sec) HeH-cdft-newton-ls-fd2backward.inp -2.448528506 OK ( 3.38 sec) HeH-cdft-newton-fd1backward-restjacobian.inp -2.800988565 OK ( 1.11 sec) HeH-cdft-newton-contls-fd2backward.inp -2.432118119 OK ( 4.15 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-cdft-4-2 (290 of 423) done in 14.00 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-ot-1-vib H2O-VIB-MS-INT-1.inp 180.498851 OK ( 1.17 sec) H2O-VIB-MS-INT-2.inp 180.498851 OK ( 1.16 sec) vib-mixed.inp:Vib_freq 2160.693948 OK ( 2.29 sec) vib-mixed.inp:Vib_frc_const 0.1841268851 OK ( 2.29 sec) dip-mixed.inp -17.24850633 OK ( 0.98 sec) vib-int-mixed.inp:Vib_freq 2284.489403 OK ( 7.76 sec) vib-int-mixed.inp:Vib_frc_const 0.2069515349 OK ( 7.76 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-ot-1-vib (291 of 423) done in 23.39 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-tddfpt-soc regtest-Ar-S.inp 20.83152908 OK ( 4.29 sec) regtest-Ar-T.inp 20.83152908 OK ( 4.34 sec) regtest-Ne-S.inp 45.22846372 OK ( 4.44 sec) regtest-Ne-PPs-GAPW.inp 148.0452388 OK ( 6.75 sec) regtest-Ar-re-S.inp 239.8061901 OK ( 4.12 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-tddfpt-soc (292 of 423) done in 23.94 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-dft-d3bj-s-ref b3lyp_d3bj_s.inp -0.005594946231 OK ( 3.12 sec) r2scan_d3bj_s.inp -0.001038467584 OK ( 4.03 sec) revtpss_d3bj_s.inp -0.003922459176 OK ( 4.45 sec) dftd3bj_t1.inp -0.003551237821 OK ( 0.60 sec) dftd3bj_t2.inp -0.05897356225 OK ( 1.45 sec) dftd3bj_t3.inp -0.001124240039 OK ( 3.02 sec) dftd3bj_t4.inp -84.29833903 OK ( 1.66 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-dft-d3bj-s-ref (293 of 423) done in 18.33 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-admm-qps H2O-ADMMP-GAPW.inp -16.67466541 OK ( 3.05 sec) H2O-ADMMQ-OPTX.inp -16.78670477 OK ( 1.90 sec) H2O-ADMMS-HYB.inp -17.02944179 OK ( 2.84 sec) O2-ADMMP-HYB.inp -31.67423833 OK ( 3.12 sec) O2-ADMMQ-GAPW.inp -31.28616009 OK ( 2.57 sec) O2-ADMMS-OPTX.inp -31.07793412 OK ( 2.13 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-admm-qps (294 of 423) done in 15.61 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-hybrid-2 H2O-hybrid-b3lyp-g03.inp -76.41035427 OK ( 1.91 sec) CH3-hybrid-b3lyp-lsd-g03.inp -39.83352465 OK ( 2.60 sec) CH3-hybrid-handh-lsd.inp -39.50416074 OK ( 2.61 sec) CH3-hybrid-handhlyp-lsd.inp -39.82374964 OK ( 2.41 sec) CH3-hybrid-pbe0-lsd.inp -39.78004291 OK ( 2.59 sec) NE-hybrid-HSE03-lda.inp -128.913848 OK ( 2.52 sec) NE-hybrid-HSE06-lda.inp -128.8011215 OK ( 2.46 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-hybrid-2 (295 of 423) done in 17.09 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-gapw-3 CO.inp -113.2755519 OK ( 2.14 sec) CO_xastpxhh.inp -103.602119 OK ( 5.32 sec) CO_xastpval.inp -113.2755519 OK ( 0.77 sec) CO_xastpxhh_loclist.inp -89.94440214 OK ( 1.51 sec) CO_xes_core1homo0.inp -112.7741615 OK ( 2.70 sec) CO_xes_core0.5.inp -103.5126689 OK ( 4.84 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-gapw-3 (296 of 423) done in 17.26 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-cdft-2 HeH-noconstraint.inp -3.010674466 OK ( 1.21 sec) He+-noconstraint.inp -2.050079345 OK ( 0.59 sec) H-noconstraint.inp -0.4573446578 OK ( 0.61 sec) HeH-cdft-1.inp 1.200733562 OK ( 0.69 sec) HeH-cdft-2.inp 1.599542797 OK ( 0.74 sec) HeH-cdft-3.inp 1.415849431 OK ( 0.68 sec) HeH-cdft-4.inp 1.707100731 OK ( 0.72 sec) HeH-cdft-9.inp - OK ( 0.75 sec) HeH-cdft-5.inp 0.1451730893 OK ( 0.90 sec) HeH-cdft-6.inp 0.1451730893 OK ( 0.94 sec) HeH-cdft-7.inp 0.1451730893 OK ( 0.86 sec) HeH-cdft-8.inp 1.415849431 OK ( 0.59 sec) HeH-cdft-10.inp - OK ( 0.81 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-cdft-2 (297 of 423) done in 10.09 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QMMM/SE/regtest_2 nh3_g4x6_excl_mm.inp -9.130690178 OK ( 0.92 sec) nh3_g4x6_excl_qm.inp -9.131278632 OK ( 0.94 sec) water_colv_excl_mm.inp -12.80717763 OK ( 1.07 sec) water_colv_excl_qm.inp -12.80780864 OK ( 0.93 sec) water_fixd_excl_mm.inp -12.80948569 OK ( 0.89 sec) water_fixd_excl_qm.inp -12.80876671 OK ( 1.00 sec) water_g3x3_excl_mm.inp -12.80570619 OK ( 0.84 sec) water_g3x3_excl_qm.inp -12.80908136 OK ( 0.86 sec) Si_tersoff_qmmm.inp -3418.068244 OK ( 4.12 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QMMM/SE/regtest_2 (298 of 423) done in 11.57 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QMMM/QS/regtest-gapw C11H24-qmmmgapwall-gauss-0.inp -156.8827105 OK ( 1.66 sec) C11H24-qmmmgapw-gauss-0.inp -28.04219735 OK ( 1.49 sec) H2O-qmmm-gapw-fdbg.inp -15.85173442 OK ( 8.10 sec) H2O-qmmm-hfx.inp -17.60433794 OK ( 3.84 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QMMM/QS/regtest-gapw (299 of 423) done in 15.09 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-dm-ls-scf-2 H2O-32-dftb-ls-4.inp -65.15650928 OK ( 0.71 sec) ace_ala_nme_pm6_01.inp -67.52715999 OK ( 1.52 sec) ace_ala_nme_pm6_02.inp -67.52715999 OK ( 1.49 sec) ace_ala_nme_pm6_03.inp -67.52715999 OK ( 1.58 sec) ace_ala_nme_pm6_04.inp -67.52716002 OK ( 1.15 sec) ace_ala_nme_pm6_05.inp -67.52716002 OK ( 1.16 sec) ace_ala_nme_pm6_06.inp -67.52716002 OK ( 1.03 sec) H2O-32-dftb-trs4.inp -32.57418613 OK ( 0.62 sec) H2O-32-dftb-ls-5.inp -65.15650904 OK ( 0.67 sec) H2O-32-dftb-ls-6.inp -65.15650928 OK ( 0.66 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-dm-ls-scf-2 (300 of 423) done in 10.61 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-almo-strong atomic-water.inp -33.93945472 OK ( 4.76 sec) bn.inp -50.59995923 OK ( 5.60 sec) BNH2-sheet.inp -13.64184838 OK ( 5.01 sec) FH-chain.strong.inp -98.6388508 OK ( 1.68 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-almo-strong (301 of 423) done in 17.06 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-ot-refine h2o_ot_refine_1.inp -17.16169157 OK ( 1.02 sec) h2o_ot_refine_2.inp -17.14878741 OK ( 1.05 sec) h2o_ot_refine_diis_1.inp -17.16034285 OK ( 0.94 sec) h2o_ot_refine_diis_2.inp -17.13286784 OK ( 0.94 sec) o2_ot_refine_1.inp -31.64514797 OK ( 1.65 sec) o2_ot_refine_2.inp -31.4799628 OK ( 1.55 sec) o2_ot_refine_diis_1.inp -31.68975975 OK ( 1.22 sec) o2_ot_refine_diis_2.inp -31.2627723 OK ( 1.20 sec) ethylene_l1_loc.inp 40.6360164 OK ( 1.15 sec) o2_ot_refine_roks.inp -31.33473048 OK ( 1.47 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-ot-refine (302 of 423) done in 12.19 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/Fist/regtest-9 H2O-32_NVT_CSVR_globF.inp -0.5944943696 OK ( 0.78 sec) H2O-32_NVT_CSVR_glob.inp -0.6061587604 OK ( 0.68 sec) H2O-32_NVT_CSVR_globR.inp -0.5944943704 OK ( 0.62 sec) H2O-32_NVT_CSVR_massF.inp -0.4031156657 OK ( 0.73 sec) H2O-32_NVT_CSVR_mass.inp -0.4412803621 OK ( 0.67 sec) H2O-32_NVT_CSVR_massR.inp -0.4031156657 OK ( 0.68 sec) H2O-32_NVT_CSVR_molF.inp -0.6064773006 OK ( 0.79 sec) H2O-32_NVT_CSVR_mol.inp -0.6089039327 OK ( 0.57 sec) H2O-32_NVT_CSVR_molR.inp -0.6064773011 OK ( 0.62 sec) H2O-32_NPT_CVSR.inp -0.5994860602 OK ( 0.60 sec) H2O-32_NPT_CVSR_R.inp -0.6034581298 OK ( 0.59 sec) H2O-32_NPT_CVSR_NOSE.inp -0.598703933 OK ( 0.66 sec) H2O-32_NPT_CVSR_NOSE_R.inp -0.6091581396 OK ( 0.63 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/Fist/regtest-9 (303 of 423) done in 8.62 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-cdft-1 water-noconstraint.inp -17.09249025 OK ( 1.34 sec) water-cdft-1.inp 7.980507208 OK ( 0.72 sec) water-cdft-2.inp 7.980507208 OK ( 0.66 sec) water-cdft-3.inp 7.980507208 OK ( 0.63 sec) water-cdft-4.inp 7.980507208 OK ( 0.59 sec) water-cdft-5.inp 7.980507208 OK ( 0.77 sec) water-cdft-6.inp 7.980507208 OK ( 0.66 sec) water-cdft-9.inp 9.993315307 OK ( 3.68 sec) water-cdft-7.inp 7.895327943 OK ( 0.70 sec) water-cdft-8.inp 7.980463707 OK ( 0.67 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-cdft-1 (304 of 423) done in 10.41 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/SE/regtest-3-3 wfn_ex1.inp -636.1263538 OK ( 1.86 sec) wfn_ex2.inp -636.1263536 OK ( 1.72 sec) wfn_ex3.inp -636.1263536 OK ( 2.16 sec) wfn_ex4.inp -636.1263536 OK ( 2.24 sec) H2O-4.inp -636.0429871 OK ( 3.14 sec) LiH.inp 102436.8588 OK ( 2.54 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/SE/regtest-3-3 (305 of 423) done in 13.66 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QMMM/QS/regtest-image Cu-H2-qmmm-image-1.inp -1.1167307 OK ( 2.59 sec) Cu-H2-qmmm-image-1-gpw.inp -1.1167307 OK ( 2.65 sec) Cu-H2-qmmm-image-2.inp -1.15440438 OK ( 2.61 sec) Cu-H2-qmmm-image-3.inp -1.1167307 OK ( 4.03 sec) Cu-H2-qmmm-image-4.inp -1.115201451 OK ( 1.25 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QMMM/QS/regtest-image (306 of 423) done in 13.12 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-ri-mp2-opt opt_basis_O_ext_init.inp -0.09704622647 OK ( 4.78 sec) opt_basis_O_auto_gen.inp -0.0970020466 OK ( 4.97 sec) opt_basis_O_num_func.inp -0.09706589817 OK ( 4.98 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-ri-mp2-opt (307 of 423) done in 14.73 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-mp2-lr H2O-mp2-direct-lr.inp -76.04957937 OK ( 4.13 sec) H2O-mp2-gpw-lr.inp -16.9640689 OK ( 2.66 sec) H2O-ri-mp2-lr.inp -16.86182188 OK ( 3.29 sec) H2O-ri-mp2-lr-mme.inp -16.85617941 OK ( 2.89 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-mp2-lr (308 of 423) done in 12.97 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/Fist/regtest-8 G87.inp -1.45433971 OK ( 2.14 sec) G87_2.inp -1.45433971 OK ( 2.27 sec) G96.inp -1.369749662 OK ( 2.23 sec) G96_ei_scale.inp -1.457680673 OK ( 2.20 sec) water.inp -2.176717912e-05 OK ( 0.92 sec) water_vel.inp 0.0003269551419 OK ( 1.03 sec) water_2.inp 0.002109871169 OK ( 0.93 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/Fist/regtest-8 (309 of 423) done in 11.72 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-loc_powf run.inp 94.87436555 OK ( 18.88 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-loc_powf (310 of 423) done in 18.88 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/Fist/regtest-11 H2O-32_NVT_CSVR_gen1.inp -0.6092080761 OK ( 0.57 sec) H2O-32_NVT_CSVR_gen2.inp -0.5321335926 OK ( 0.62 sec) H2O-32_NVT_CSVR_gen3.inp -0.5001138935 OK ( 0.55 sec) H2O-32_NVT_NOSE_gen_noCNS0.inp -0.492823651 OK ( 0.65 sec) H2O-32_NVT_CSVR_gen_noCNS1.inp -0.5092728883 OK ( 0.61 sec) H2O-32_NVT_CSVR_gen_noCNS1_R.inp -0.4582446175 OK ( 0.64 sec) H2O-32_NVT_CSVR_gen_noCNS2.inp -0.5050863273 OK ( 0.62 sec) H2O-32_NVT_CSVR_gen_noCNS2_R.inp -0.4489966899 OK ( 0.58 sec) H2O-32_NVT_NOSE_gen_noCNS1.inp -0.4957916353 OK ( 0.64 sec) H2O-32_NVT_NOSE_gen_noCNS1_R.inp -0.4941118741 OK ( 0.65 sec) H2O-32_NVT_NOSE_gen_noCNS2.inp -0.4845110684 OK ( 0.64 sec) H2O-32_NVT_NOSE_gen_noCNS2_R.inp -0.4704073977 OK ( 0.62 sec) H2O-32_NVT_CSVR_gen_noCNS3.inp -0.5050863273 OK ( 0.61 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/Fist/regtest-11 (311 of 423) done in 7.99 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-dft-filtermat Si_bulk8.inp -31.29782 OK ( 4.37 sec) Si_bulk8-2.inp -31.29782 OK ( 4.45 sec) Si_bulk8-3.inp -31.29782 OK ( 4.48 sec) Si_bulk8-4.inp -31.29782 OK ( 4.65 sec) Si_bulk8-5.inp -31.29782 OK ( 4.67 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-dft-filtermat (312 of 423) done in 22.62 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-gapw-ext H2S-e1.inp -11.30826769 OK ( 1.31 sec) H2S-e2.inp -11.30826685 OK ( 1.35 sec) H2S-e3.inp -11.30821434 OK ( 1.56 sec) H2S-e4.inp -11.3081816 OK ( 2.48 sec) H2O-e1.inp -17.16408671 OK ( 1.60 sec) H2O-e2.inp -17.16377544 OK ( 1.00 sec) H2O-e3.inp -17.16475812 OK ( 0.81 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-gapw-ext (313 of 423) done in 10.11 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-ot-refine-3 h2o_ot_lwdn_on_the_fly_l1.inp -17.13998003 OK ( 0.76 sec) h2o_ot_poly_on_the_fly_l1.inp -17.13998003 OK ( 0.80 sec) o2_ot_lwdn_on_the_fly_l1.inp -31.851073 OK ( 1.25 sec) o2_ot_poly_on_the_fly_l1.inp -31.851073 OK ( 1.07 sec) h2o_ot_refine_3.inp -17.11900743 OK ( 0.69 sec) h2o_ot_refine_4.inp -17.1384901 OK ( 0.64 sec) o2_ot_refine_3.inp -31.79349541 OK ( 0.88 sec) o2_ot_refine_4.inp -31.75046269 OK ( 0.80 sec) h2o_ot_precond_1.inp -16.05766867 OK ( 0.60 sec) h2o_ot_precond_2.inp -16.09031256 OK ( 0.59 sec) h2o_ot_precond_3.inp -16.0255985 OK ( 0.60 sec) h2o_ot_precond_4.inp -16.05483296 OK ( 0.60 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-ot-refine-3 (314 of 423) done in 9.28 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/LIBTEST/libvori test_01.inp - OK ( 6.85 sec) test_02.inp - OK ( 8.38 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/LIBTEST/libvori (315 of 423) done in 15.23 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-rma-3D H2O-32-dftb-ls-2_mult.inp -32.57418745 OK ( 0.62 sec) H2O-32-dftb-ls-2.inp -32.57418745 OK ( 0.65 sec) H2O-OT-ASPC-1.inp -17.13993295 OK ( 1.51 sec) H2-big-nimages.inp -27.80842206 OK ( 1.14 sec) H2O_grad_gpw.inp -16.99004937 OK ( 6.57 sec) H2O-6.inp -17.14603642 OK ( 0.68 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-rma-3D (316 of 423) done in 11.18 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/FARMING/regtest-1 farming-1.inp - OK ( 0.78 sec) farming-2.inp - OK ( 0.79 sec) farming-3.inp - OK ( 0.88 sec) farming-4.inp - OK ( 0.88 sec) farming-5.inp - OK ( 0.97 sec) farming-6.inp - OK ( 0.74 sec) farming-7.inp - OK ( 0.80 sec) farming-8.inp - OK ( 0.77 sec) farming-9.inp - OK ( 0.51 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/FARMING/regtest-1 (317 of 423) done in 7.13 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-kp-hfx-ri diamond_gapw_tc.inp -75.31778515 OK ( 1.86 sec) diamond_gpw_extRI.inp -8.128239211 OK ( 2.42 sec) diamond_gpw_extRI_kpsym.inp:M011 -8.128239211 OK ( 2.47 sec) diamond_gpw_extRI_kpsym.inp:N_special_kpoints 2 OK ( 2.47 sec) hBN_gapw_ovlp.inp -86.21359974 OK ( 2.47 sec) hBN_gapw_tc.inp -77.58814416 OK ( 2.70 sec) hBN_gapw_mix_cl_tc.inp -81.58088408 OK ( 3.42 sec) hBN_gpw_pbe0.inp -11.61535281 OK ( 2.04 sec) hBN_gpw_pbe0_kpsym.inp -11.61535281 OK ( 2.01 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-kp-hfx-ri (318 of 423) done in 21.85 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-chi-1 H2O-chi-gpw-1.inp 212.696 OK ( 1.80 sec) H2O-chi-gpw-2.inp 212.696 OK ( 1.91 sec) O2-uks-chi-gpw-1.inp 102.367 OK ( 4.39 sec) O2-uks-chi-gpw-2.inp 102.373 OK ( 4.69 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-chi-1 (319 of 423) done in 12.79 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-gpw-6-3 si8_lsd_broy_wc_rst.inp 2111.21371 OK ( 2.82 sec) si8_lsd_broy_wc_list.inp 992.1693047 OK ( 2.45 sec) si8_lsd_broy_wc_list_rst.inp 991.9475825 OK ( 2.29 sec) si8_lsd_broy_fm0.2.inp -0.049499 OK ( 2.46 sec) c8_kerker.inp -44.11857063 OK ( 0.96 sec) c8_pmix.inp -43.56688834 OK ( 0.91 sec) c8_pmix_gapw.inp -41.11266625 OK ( 1.38 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-gpw-6-3 (320 of 423) done in 13.28 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/Fist/regtest-water H2O-SPC-6x6x6.inp -2.625694849 OK ( 3.01 sec) H2O-SPCE-6x6x6.inp -2.788950628 OK ( 3.23 sec) H2O-TIP3P-6x6x6.inp -2.705344234 OK ( 3.30 sec) H2O-TIP3P_FLEXIBLE-6x6x6.inp -2.635732373 OK ( 3.33 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/Fist/regtest-water (321 of 423) done in 12.87 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-sccs-1 H2O_sccs_td_fft.inp -17.22606913 OK ( 4.55 sec) H2O_sccs_td_cd5_fg.inp -17.23638537 OK ( 5.82 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-sccs-1 (322 of 423) done in 10.37 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-mp2-admm-grad-numer CH_grad_admm_default.inp -5.868029411 OK ( 10.40 sec) H2O_grad_admm_default.inp -17.00479534 OK ( 7.59 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-mp2-admm-grad-numer (323 of 423) done in 17.98 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-md-lgvregion langevin_regions-1.inp -34.28350497 OK ( 1.00 sec) langevin_regions-2.inp -34.29678092 OK ( 1.06 sec) langevin_regions-3.inp -34.28350497 OK ( 1.03 sec) langevin_regions-4.inp -34.2872733 OK ( 1.09 sec) langevin_regions-5.inp -34.36743843 OK ( 1.58 sec) langevin_regions-6.inp -34.36335813 OK ( 1.50 sec) langevin_regions-7.inp -34.3740412 OK ( 1.44 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-md-lgvregion (324 of 423) done in 8.70 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QMMM/QS/regtest-4 crys_per_qmmm.inp -0.08375440741 OK ( 1.41 sec) crys_per_qmmm_anal.inp -0.03306937254 OK ( 1.74 sec) crys_per_qmmm_spln.inp -0.03306936689 OK ( 1.74 sec) crys_per_qmmm_none.inp -0.08375440741 OK ( 1.11 sec) acn-qmmm-re.inp -14.78831975 OK ( 0.98 sec) acn-conn-1.inp -291.8827795 OK ( 2.24 sec) wat_nacl.inp -16.69150388 OK ( 1.53 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QMMM/QS/regtest-4 (325 of 423) done in 10.75 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-sccs-3 H2O_sccs_td_cd5.inp -17.2266538 OK ( 4.45 sec) H2O_sccs_td_cd5_geo_opt.inp -17.22667239 OK ( 5.53 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-sccs-3 (326 of 423) done in 9.98 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-mp2-admm-stress-numer H2O_grad_admm_numerical.inp 121339.7194 OK ( 9.14 sec) CH_grad_admm_numerical.inp -125961.6142 OK ( 7.69 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-mp2-admm-stress-numer (327 of 423) done in 16.83 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/NEB/regtest-4 NEB-MIXED.inp -25.75721892 OK ( 5.26 sec) 2gly_IT-NEB-CV.inp -1.787452875 OK ( 3.14 sec) 2gly_IT-NEB-CV-res.inp -1.798249354 OK ( 1.74 sec) UO2-2x2x2-CI-NEB-core-shell.inp -462.8437929 OK ( 5.04 sec) UO2-2x2x2-CI-NEB-core-shell-res.inp -462.8450414 OK ( 4.43 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/NEB/regtest-4 (328 of 423) done in 19.60 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-cdft-4-1 HeH-noconstraint.inp -3.010674466 OK ( 1.33 sec) HeH-cdft-secant.inp -2.433801614 OK ( 1.64 sec) HeH-cdft-broyden-bt1.inp -2.432474043 OK ( 2.52 sec) HeH-cdft-broyden-bt2.inp -2.432264967 OK ( 2.68 sec) HeH-cdft-broyden-bt1explicit.inp -2.432707903 OK ( 1.93 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-cdft-4-1 (329 of 423) done in 10.11 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-epr-2 NO2-EPR-1.inp -0.00235324 OK ( 5.25 sec) NO2-EPR-2.inp -0.00132302 OK ( 2.16 sec) NO2-EPR-3.inp -0.001235 OK ( 2.77 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-epr-2 (330 of 423) done in 10.18 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-ri-rpa-exchange RPA_AXK_H2O.inp -17.16062021 OK ( 1.52 sec) RPA_AXK_H2O_svd.inp -17.16062021 OK ( 1.57 sec) RPA_AXK_H2O_hfx.inp -17.12200175 OK ( 3.10 sec) RPA_SOSEX_H2O.inp -17.13212918 OK ( 1.50 sec) RPA_AXK_CH3.inp -7.177674212 OK ( 3.58 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-ri-rpa-exchange (331 of 423) done in 11.27 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-ri-laplace-mp2 RI_laplace_MP2_H2O.inp -17.00505392 OK ( 4.16 sec) RI_laplace_MP2_CH3.inp -7.261764759 OK ( 4.74 sec) RI_laplace_MP2_CH3_svd.inp -7.261764759 OK ( 4.98 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-ri-laplace-mp2 (332 of 423) done in 13.88 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/xTB/regtest-stda water_xTB.inp 0.12591628 OK ( 5.20 sec) water_xTB_2.inp 0.18681958 OK ( 5.47 sec) ch2o_tblite_oecorr.inp - OK ( 0.46 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/xTB/regtest-stda (333 of 423) done in 11.13 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-double-hybrid-grad-numer-meta H2O_tpss_mp2.inp -17.15988541 OK ( 6.03 sec) CH_tpss_mp2.inp -7.570243567 OK ( 8.98 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-double-hybrid-grad-numer-meta (334 of 423) done in 15.02 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-admm-type H2O-ADMM1.inp -16.80663298 OK ( 1.21 sec) H2O-ADMM2.inp -16.71855685 OK ( 1.55 sec) H2O-ADMMP-GAPW.inp -16.7011376 OK ( 2.42 sec) H2O-ADMMQ-OPTX.inp -16.81327628 OK ( 1.38 sec) H2O-ADMMS-HYB.inp -17.05629614 OK ( 2.42 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-admm-type (335 of 423) done in 8.99 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-double-hybrid-grad-numer H2O_pbe_mp2.inp -17.49878265 OK ( 6.45 sec) CH_pbe_mp2.inp -7.566477297 OK ( 7.48 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-double-hybrid-grad-numer (336 of 423) done in 13.94 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-nlmo pipek_C6H6.inp 177.2020587 OK ( 5.49 sec) Si-nlmos.inp 118.5296582 OK ( 5.23 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-nlmo (337 of 423) done in 10.72 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-rs-dhft CH3-rsLDAlrMP2.inp -7.337744307 OK ( 4.35 sec) H2O-rsLDAlrMP2.inp -17.1388441 OK ( 3.48 sec) H2O-B2P3LYP.inp -17.03098229 OK ( 2.41 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-rs-dhft (338 of 423) done in 10.23 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-rtp-4 H2O-delta-mag.inp -17.1781662 OK ( 2.19 sec) H2O-delta-lenrep.inp -17.17816512 OK ( 2.24 sec) H2O-vg.inp -17.17816523 OK ( 2.26 sec) H2O-delta-velrepr.inp -17.17816552 OK ( 2.52 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-rtp-4 (339 of 423) done in 9.20 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-all-electron H2O-xrd.inp -9.99999914 OK ( 1.42 sec) H2O-rhotot-cube.inp -9.999999037 OK ( 1.48 sec) NO2-rhotot-cube.inp -1.000000224 OK ( 3.14 sec) H2O-rho_hard_approx-cube.inp -10.00003906 OK ( 1.42 sec) NO2-rho_hard_approx-cube.inp -1.000000676 OK ( 1.84 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-all-electron (340 of 423) done in 9.30 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-hfx-2 H2O-c.inp -16.68704759 OK ( 1.13 sec) H2O-sl.inp -16.68704759 OK ( 1.63 sec) H2O-lsd-c.inp -16.68704759 OK ( 1.08 sec) H2O-lsd-sl.inp -16.68704759 OK ( 1.57 sec) H2O-lsd-c_ic.inp -16.68704759 OK ( 1.24 sec) H2O-lsd-sl_ic.inp -16.68704759 OK ( 1.63 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-hfx-2 (341 of 423) done in 8.28 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-mp2-2 Ne2.inp -257.6386916 OK ( 7.34 sec) H2O-02.inp -17.15709736 OK ( 5.45 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-mp2-2 (342 of 423) done in 12.80 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-mp2-4 H2O_NO_HFX.inp -17.25351956 OK ( 5.48 sec) H2O_ADMM_MP2.inp -17.09815195 OK ( 7.31 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-mp2-4 (343 of 423) done in 12.79 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-cdft-hirshfeld HeH-noconstraint.inp -3.010674466 OK ( 1.39 sec) He+-noconstraint.inp -2.050079345 OK ( 0.69 sec) H-noconstraint.inp -0.4573446578 OK ( 0.71 sec) HeH-cdft-1.inp 1.135281643 OK ( 0.62 sec) HeH-cdft-2.inp 1.681172869 OK ( 0.65 sec) HeH-cdft-3.inp 1.197176183 OK ( 0.66 sec) HeH-cdft-4.inp 1.567706386 OK ( 0.70 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-cdft-hirshfeld (344 of 423) done in 5.41 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-stda CH2O_none.inp 0.0024539754 OK ( 5.51 sec) CH2O_s1.inp 0.00464871385 OK ( 4.30 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-stda (345 of 423) done in 9.81 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-corr_dipm run-corr_dipm-RKS.inp 0.0002025426 OK ( 2.61 sec) run-corr_dipm-UKS.inp 0.0002023505 OK ( 7.77 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-corr_dipm (346 of 423) done in 10.38 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-gapw-2 Li-ROKS.inp -7.33891041 OK ( 1.12 sec) NO2-ROKS.inp -203.7783357 OK ( 1.88 sec) C-levelshift.inp -37.44694658 OK ( 1.07 sec) H2-pbe-restart-run.inp -0.6069832754 OK ( 2.78 sec) H2-pbe-restart-rerun.inp -0.6069832754 OK ( 1.08 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-gapw-2 (347 of 423) done in 7.94 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-double-hybrid-grad-meta H2O_tpss_mp2.inp -17.1599027 OK ( 5.54 sec) CH_tpss_mp2.inp -7.008734958 OK ( 9.18 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-double-hybrid-grad-meta (348 of 423) done in 14.72 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-sos-mp2-lr H2O-sos-mp2-cubic-lr.inp -16.86110233 OK ( 5.29 sec) H2O-sos-mp2-lr.inp -16.861067 OK ( 5.00 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-sos-mp2-lr (349 of 423) done in 10.29 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-rtp-1 H2plus-rtp.inp -0.5280970656 OK ( 1.50 sec) H2plus-rtp-1.inp -0.5280970656 OK ( 0.83 sec) H2-rtp.inp -0.9022396835 OK ( 1.16 sec) H2-emd.inp -0.9022400194 OK ( 1.23 sec) H2plus-emd-1.inp -0.650541654 OK ( 0.99 sec) H2plus-emd.inp -0.6404551279 OK ( 1.31 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-rtp-1 (350 of 423) done in 7.02 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-mp2-3 H2O-03.inp -17.1563422 OK ( 3.61 sec) CH3_GPW.inp -7.299545357 OK ( 6.93 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-mp2-3 (351 of 423) done in 10.53 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-double-hybrid-grad-laplace H2O_br89_mp2.inp -17.15257683 OK ( 5.29 sec) CH_br89_mp2.inp -6.993666777 OK ( 9.20 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-double-hybrid-grad-laplace (352 of 423) done in 14.49 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-mom-1 h2o_pbe_gs.inp -17.22362524 OK ( 0.82 sec) h2o_pbe_mom_s1.inp -16.95846444 OK ( 0.88 sec) h2o_pbe_mom_s2.inp -16.85959057 OK ( 0.91 sec) h2o_pbe_mom_s3.inp -16.81975343 OK ( 0.90 sec) h2o_pbe_t1.inp -16.96729858 OK ( 1.00 sec) h2o_pbe_mom_t2.inp -16.87080862 OK ( 0.84 sec) h2o_pbe_mom_t3.inp -16.82720533 OK ( 0.88 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-mom-1 (353 of 423) done in 6.23 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/NEB/regtest-2 2gly_DIIS-OEP-NEB.inp -1.278513836 OK ( 1.66 sec) 2gly_DIIS-NEB.inp -2.627260025 OK ( 1.46 sec) 2gly_DIIS-SD-NEB.inp -0.9269735246 OK ( 0.86 sec) 2gly_DIIS-SD-2.inp -1.064907758 OK ( 1.10 sec) 2gly_DIIS-DNEB.inp -1.919893374 OK ( 1.35 sec) 2gly_DIIS-SM.inp 1.758206413 OK ( 1.13 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/NEB/regtest-2 (354 of 423) done in 7.56 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-mp2-1 H2O-01.inp -76.26303524 OK ( 3.60 sec) Li.inp -7.442887464 OK ( 4.84 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-mp2-1 (355 of 423) done in 8.44 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-hybrid-1 H2O-hybrid-bhandh.inp -75.9048212 OK ( 1.93 sec) H2O-hybrid-bhandhlyp.inp -76.33558053 OK ( 1.81 sec) H2O-hybrid-pbe0.inp -76.31995335 OK ( 1.96 sec) H2O-hybrid-b3lyp.inp -76.3733894 OK ( 2.03 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-hybrid-1 (356 of 423) done in 7.73 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-double-hybrid-3 H2O_B2PLYP_D3.inp -76.29495052 OK ( 2.80 sec) CH3_B2PLYP_allelec.inp -39.83479282 OK ( 6.10 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-double-hybrid-3 (357 of 423) done in 8.90 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-double-hybrid-grad H2O_pbe_mp2.inp -17.49878265 OK ( 4.35 sec) CH_pbe_mp2.inp -7.494305861 OK ( 8.27 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-double-hybrid-grad (358 of 423) done in 12.62 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-spin-spin-1 ch4-gapw-issc-1.inp - OK ( 0.96 sec) ch4-gapw-issc-2.inp 1.124123675 OK ( 1.08 sec) no-gapw-issc-1.inp 241.1487825 OK ( 1.05 sec) nh3-issc-op-1.inp 18.40828424 OK ( 0.68 sec) ch4-gapw-issc-pso-1.inp 3.86542 OK ( 0.86 sec) he-polar-1.inp 13.6258 OK ( 0.63 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-spin-spin-1 (359 of 423) done in 5.26 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-meta H2O-IP-meta.inp -17.158839 OK ( 10.70 sec) acid_water_meta.inp -79.84585656 OK ( 2.24 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-meta (360 of 423) done in 12.94 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-ri-laplace-mp2-cubic H2O.inp -17.04993745 OK ( 1.64 sec) CH3.inp -7.292329551 OK ( 1.96 sec) CH3_svd.inp -7.292329551 OK ( 2.12 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-ri-laplace-mp2-cubic (361 of 423) done in 5.72 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-double-hybrid-1 H2O_B2PLYP_GPW.inp -17.15534623 OK ( 4.58 sec) H2O_B2PLYP.inp -76.29487275 OK ( 2.87 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-double-hybrid-1 (362 of 423) done in 7.46 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-almo-eda almo-eda-x.inp -85.96374307 OK ( 5.85 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-almo-eda (363 of 423) done in 5.85 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-optbas H2O-ref.inp -17.14511747 OK ( 1.20 sec) H2-ref.inp -1.118368934 OK ( 1.11 sec) opt-1.inp -455.31086 OK ( 2.53 sec) opt-2.inp -539.0414 OK ( 2.64 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-optbas (364 of 423) done in 7.47 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-nmr-3 ch2o-nmr-nics-1.inp 1896.44 OK ( 2.79 sec) h2o-nmr-nics-1.inp 62.4978 OK ( 1.97 sec) no-gapw-nics.inp 16507.1 OK ( 1.48 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-nmr-3 (365 of 423) done in 6.24 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-cdft-3-1 HeH-noconstraint.inp -3.010674466 OK ( 1.31 sec) HeH-cdft-state-1.inp 0.04840644453 OK ( 1.52 sec) HeH-cdft-state-2-reversed.inp -1.819391902 OK ( 1.73 sec) HeH-mixed-cdft-reversed-1.inp 616.6416036 OK ( 0.92 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-cdft-3-1 (366 of 423) done in 5.49 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/FE/regtest-1 Solv_alch_chng.inp -7.367677434 OK ( 11.55 sec) Solv_alch_chng_dist.inp -7.367677434 OK ( 10.72 sec) Solv_alch_chng_simpl.inp -7.367677434 OK ( 10.94 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/FE/regtest-1 (367 of 423) done in 33.20 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-pao-3 He_ref.inp -2.889334869 OK ( 0.89 sec) He_pao_initguess_exp.inp -2.888972913 OK ( 0.73 sec) He_pao_initguess_fock.inp -2.888972913 OK ( 0.68 sec) He_pao_initguess_rotinv.inp -2.888972913 OK ( 0.73 sec) He_pao_initguess_gth.inp -2.888972913 OK ( 0.76 sec) He_pao_initguess_equi.inp -2.888972913 OK ( 0.76 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-pao-3 (368 of 423) done in 4.55 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-ri-rpa-rse RI_RPA_RSE_H2_minus.inp -0.9857597201 OK ( 5.11 sec) RI_RPA_RSE_H2_minus_chol_off.inp -0.7048411036 OK ( 7.83 sec) Cubic_RPA_RSE_H2.inp -1.169521792 OK ( 2.01 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-ri-rpa-rse (369 of 423) done in 14.94 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-as h2o.inp -17.12434837 OK ( 1.33 sec) be.inp -14.49107601 OK ( 4.77 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-as (370 of 423) done in 6.11 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QMMM/QS/regtest-shell-pol input_rigid.inp -179.0211518 OK ( 6.67 sec) input_shell.inp -179.0211518 OK ( 7.42 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QMMM/QS/regtest-shell-pol (371 of 423) done in 14.09 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/Fist/regtest-16 test_gal19.inp -2.717713309 OK ( 6.92 sec) test_gal21.inp -2.729695005 OK ( 17.40 sec) test_npt_ia.inp 3.35 OK ( 1.08 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/Fist/regtest-16 (372 of 423) done in 25.41 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-double-hybrid-stress-numer-laplace H2O_br89_mp2_numer.inp 255423.5232 OK ( 3.22 sec) CH3_br89_mp2_numer.inp -20360.81345 OK ( 4.25 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-double-hybrid-stress-numer-laplace (373 of 423) done in 7.47 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-tddfpt-prop h2o_f01.inp -17.14073254 OK ( 2.33 sec) h2o_f02.inp -17.14073254 OK ( 3.69 sec) h2o_exciton_descriptors.inp 1.8936 OK ( 2.50 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-tddfpt-prop (374 of 423) done in 8.52 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-stda-force-4 h2o_v01.inp:Vib_freq 402.0014086 OK ( 31.89 sec) h2o_v01.inp:Vib_frc_const 0.006556201091 OK ( 31.89 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-stda-force-4 (375 of 423) done in 63.79 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-sccs-2 H2O_sccs_otdiis_cd5.inp -17.2265405 OK ( 4.88 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-sccs-2 (376 of 423) done in 4.88 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-as-qcschema h2o.inp -17.12434837 OK ( 1.30 sec) be.inp -14.49107601 OK ( 4.74 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-as-qcschema (377 of 423) done in 6.04 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-double-hybrid-2 H2O_B2GPPLYP.inp -76.27903699 OK ( 3.21 sec) H2O_DSD-BLYP.inp -76.31130583 OK ( 3.20 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-double-hybrid-2 (378 of 423) done in 6.41 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-negf-xtb-1 H28_k.inp -13.31730669 OK ( 3.01 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-negf-xtb-1 (379 of 423) done in 3.01 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-properties/resp CH3OH_nonperiodic.inp 4.41829 OK ( 0.79 sec) CH3OH_periodic.inp 2.456029 OK ( 0.75 sec) graphite.inp -1.073313 OK ( 1.20 sec) CH3OH_periodic_repeat.inp -4.871712 OK ( 0.72 sec) graphite_REPEAT.inp 0.006058 OK ( 1.19 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-properties/resp (380 of 423) done in 4.65 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/SE/regtest-3-1 H2O-MNDO-2.inp -351.4214511 OK ( 0.65 sec) H-0.inp -0.3192583848 OK ( 0.51 sec) H2-0.inp -0.9932808812 OK ( 0.54 sec) H2.inp -0.03730516777 OK ( 0.57 sec) H2O-MNDO.inp -12.91304835 OK ( 0.89 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/SE/regtest-3-1 (381 of 423) done in 3.16 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-negf-2 H28_k.inp - OK ( 5.40 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-negf-2 (382 of 423) done in 5.40 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/NEB/regtest-1 2gly_B-NEB.inp -0.2572256878 OK ( 1.51 sec) 2gly_CI-NEB.inp -0.1892553729 OK ( 1.54 sec) 2gly_EB-NEB.inp 49.32408423 OK ( 1.44 sec) 2gly_IT-NEB.inp 0.3851882846 OK ( 1.32 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/NEB/regtest-1 (383 of 423) done in 5.81 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-negf-1 H28.inp - OK ( 6.46 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-negf-1 (384 of 423) done in 6.46 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-double-hybrid-stress-numer-meta H2O_tpss_mp2_numer.inp 254847.0963 OK ( 2.68 sec) CH3_tpss_mp2_numer.inp -19788.03939 OK ( 3.60 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-double-hybrid-stress-numer-meta (385 of 423) done in 6.28 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-double-hybrid-stress-numer H2O_pbe_mp2_an.inp -5900.530807 OK ( 2.06 sec) CH3_pbe_mp2_an.inp -24635.90863 OK ( 3.27 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-double-hybrid-stress-numer (386 of 423) done in 5.34 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/DFTB/regtest-debug ch2o_t01.inp 0.7122767748 OK ( 0.62 sec) ch2o_t02.inp 0.7122767748 OK ( 0.62 sec) ch2o_t03.inp 0.7555342178 OK ( 0.71 sec) ch2o_t04.inp 0.7187561347 OK ( 0.65 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/DFTB/regtest-debug (387 of 423) done in 2.60 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/optimize_input/regtest-1 argon-ref.inp - OK ( 0.39 sec) driver.inp 107.2347064 OK ( 0.58 sec) driver-restart.inp 107.6965059 OK ( 0.93 sec) driver-stride.inp 107.2343389 OK ( 0.59 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/optimize_input/regtest-1 (388 of 423) done in 2.49 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/DFTB/regtest-vdw tb_uff.inp -5.754630732 OK ( 0.58 sec) tb_d3.inp -5.762887726 OK ( 0.57 sec) tb_d3bj.inp -5.76508212 OK ( 0.60 sec) tb_d2.inp -5.851630529 OK ( 0.61 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/DFTB/regtest-vdw (389 of 423) done in 2.36 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/SWARM/regtest-glbopt-1 LJ10_minhop_1.inp -0.026595092 OK ( 0.59 sec) LJ10_minhop_2.inp -0.028421864 OK ( 0.55 sec) LJ10_mincrawl_1.inp -0.028421885 OK ( 1.18 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/SWARM/regtest-glbopt-1 (390 of 423) done in 2.32 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-double-hybrid-stress H2O_pbe_mp2_an.inp -5900.516108 OK ( 1.52 sec) CH3_pbe_mp2_an.inp -24635.90863 OK ( 3.03 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-double-hybrid-stress (391 of 423) done in 4.55 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-nmr-2 He_nmr_full.inp 198.893 OK ( 4.46 sec) he2_bug_disp.inp 144.732 OK ( 1.05 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-nmr-2 (392 of 423) done in 5.51 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-double-hybrid-stress-meta H2O_tpss_mp2_an.inp 254868.7134 OK ( 2.43 sec) CH3_tpss_mp2_an.inp -25483.055 OK ( 3.81 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-double-hybrid-stress-meta (393 of 423) done in 6.24 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-linearscaling test-shrt.inp - OK ( 0.83 sec) w3-filter.inp -51.14051793 OK ( 0.87 sec) w3-filter-2.inp -78.3055508 OK ( 0.61 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-linearscaling (394 of 423) done in 2.30 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/Fist/regtest-field efield.inp - OK ( 0.50 sec) dfield.inp - OK ( 0.45 sec) efield_md.inp 0.003747604587 OK ( 0.95 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/Fist/regtest-field (395 of 423) done in 1.90 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-cdft-hirshfeld-3 HeH-noconstraint.inp 0.1450972684 OK ( 1.33 sec) HeH-cdft-1.inp 0.1552195047 OK ( 1.45 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-cdft-hirshfeld-3 (396 of 423) done in 2.78 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-spgr copper.inp 225 OK ( 1.20 sec) quartz.inp 154 OK ( 1.49 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-spgr (397 of 423) done in 2.69 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-fftw-wisdom test_wisdom_export.inp -1.088792074 OK ( 0.52 sec) test_wisdom_import.inp -1.088792074 OK ( 0.49 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-fftw-wisdom (398 of 423) done in 1.00 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/ATOM/regtest-libxc He_4.inp -1.344281338 OK ( 0.39 sec) C_tpss_libxc.inp -37.64290857 OK ( 0.63 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/ATOM/regtest-libxc (399 of 423) done in 1.02 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/TAMC/regtest dimer.inp -31.33601078 OK ( 3.02 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/TAMC/regtest (400 of 423) done in 3.02 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-sto H2O_t1.inp -75.6596891 OK ( 2.01 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-sto (401 of 423) done in 2.01 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/NEB/regtest-3 2gly_IT-NEB.inp -0.2521819866 OK ( 1.36 sec) 2gly_IT-NEB-res.inp 0.3851882846 OK ( 1.21 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/NEB/regtest-3 (402 of 423) done in 2.58 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-gw-ic-model IC_no_wf_update.inp 2.36 OK ( 2.79 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-gw-ic-model (403 of 423) done in 2.79 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-wfn-restart H2O-wfn-restart-check.inp -17.15216015 OK ( 0.61 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-wfn-restart (404 of 423) done in 0.61 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QMMM/QS/regtest-lrigpw C11H24-qmmm-gauss-0-lrigpw.inp -28.00745026 OK ( 1.21 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QMMM/QS/regtest-lrigpw (405 of 423) done in 1.21 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/Fist/regtest-spgr zro.inp 14 OK ( 0.54 sec) zro_print_atoms.inp - OK ( 0.49 sec) cell_opt_keep_volume_spacegroup.inp -16.1310777 OK ( 1.43 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/Fist/regtest-spgr (406 of 423) done in 2.46 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-fftw H2-big-1.inp -28.14913441 OK ( 1.06 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-fftw (407 of 423) done in 1.06 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/FARMING/regtest-2 farming-1.inp - OK ( 2.35 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/FARMING/regtest-2 (408 of 423) done in 2.35 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-eht-guess h2o_1.inp -16.83566846 OK ( 0.55 sec) h2o_2.inp -16.41572765 OK ( 0.70 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-eht-guess (409 of 423) done in 1.25 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-trexio-2 Ne_ecp_rks_cartesian.inp - OK ( 1.21 sec) Ne_ecp_rks_filename.inp - OK ( 1.25 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-trexio-2 (410 of 423) done in 2.45 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-casino h2_gapw_casino.inp -1.145605561 OK ( 0.62 sec) h2_periodic_kpoints_sym_casino.inp -1.146969144 OK ( 0.67 sec) h_uks_casino.inp -0.4748566203 OK ( 0.69 sec) h2_ecp_casino.inp -1.163309061 OK ( 1.28 sec) h2_gth_casino.inp -1.154929983 OK ( 0.68 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-casino (411 of 423) done in 3.94 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-cneo H-cneo.inp -0.4620182343 OK ( 0.95 sec) H2O-cneo-all.inp -75.79965996 OK ( 1.06 sec) H2O-cneo-gth.inp -17.07942645 OK ( 0.93 sec) Mu2S-cneo.inp -11.07849418 OK ( 1.04 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-cneo (412 of 423) done in 3.98 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-rtbse-gxac h2_pade_ft.inp 6.9239515 OK ( 4.80 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-rtbse-gxac (413 of 423) done in 4.80 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/FE/regtest-3 Solv_alch_chng.inp -7.297214097 OK ( 10.17 sec) Solv_alch_chng_res.inp -7.141371812 OK ( 10.77 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/FE/regtest-3 (414 of 423) done in 20.94 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/FE/regtest-2 Solv_alch_chng.inp -7.320039266 OK ( 10.56 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/FE/regtest-2 (415 of 423) done in 10.56 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-harris 2H2O_t01.inp -34.57051585 OK ( 1.09 sec) ft1.inp - OK ( 2.95 sec) ft2.inp - OK ( 5.09 sec) fl1.inp - OK ( 3.20 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-harris (416 of 423) done in 12.33 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-hybrid-ace-gs h2o-admm-ace-gpw.inp:E_total -16.99625144 OK ( 1.38 sec) h2o-admm-ace-gpw.inp:M072 0.00423932453 OK ( 1.38 sec) h2o-admm-ace-gpw-broyden.inp:E_total -17.07694391 OK ( 1.12 sec) h2o-admm-ace-gpw-broyden.inp:M072 0.00423202737 OK ( 1.12 sec) h2o-admm-ace-gpw-kerker.inp:E_total -17.08093257 OK ( 1.20 sec) h2o-admm-ace-gpw-kerker.inp:M072 0.00421907792 OK ( 1.20 sec) h2o-exact-ace-gpaw.inp:E_total -76.29952974 OK ( 1.94 sec) h2o-exact-ace-gpaw.inp:M072 0.000144497194 OK ( 1.94 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-hybrid-ace-gs (417 of 423) done in 11.29 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-tddfpt-bse H2O.inp 2.1463361 OK ( 3.66 sec) H2O_W_only.inp 0.95297673 OK ( 6.04 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-tddfpt-bse (418 of 423) done in 9.69 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-tdwf ala2-tdwf.inp 754.0073855 OK ( 6.79 sec) co2_4-tdpm.inp 18.42 OK ( 2.29 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-tdwf (419 of 423) done in 9.08 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-trexio diamond_kp_rks.inp - OK ( 6.23 sec) diamond_kp_sym_full.inp - OK ( 5.80 sec) h2o_pbc_uks_cart.inp - OK ( 1.23 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-trexio (420 of 423) done in 13.26 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-iao ch2o.inp - OK ( 1.03 sec) gapw.inp - OK ( 1.45 sec) waterammonia.inp - OK ( 18.07 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-iao (421 of 423) done in 20.55 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-harris-kp cc_t01.inp -45.5044935 OK ( 2.86 sec) cc_t02.inp -45.47286951 OK ( 2.05 sec) cc_t03.inp - OK ( 12.31 sec) cc_t04.inp 161512.9805 OK ( 10.35 sec) cc_s01.inp -45.5044935 OK ( 2.13 sec) cc_s02.inp -45.47286951 OK ( 1.48 sec) cc_s03.inp - OK ( 9.55 sec) cc_s04.inp 161512.9805 OK ( 10.34 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-harris-kp (422 of 423) done in 51.07 sec >>> /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-kp-3 bn1.inp 27 OK ( 1.00 sec) ch1.inp -12.18193778 OK ( 1.08 sec) ch2.inp -12.18193778 OK ( 1.08 sec) ch3.inp -12.18193778 OK ( 1.03 sec) cc1.inp -45.38991666 OK ( 11.94 sec) cc2.inp -45.38991685 OK ( 13.52 sec) cc3.inp -45.38991656 OK ( 12.59 sec) cc4.inp -45.38991636 OK ( 10.00 sec) cc5.inp -45.38991636 OK ( 8.65 sec) cc6.inp -45.38991636 OK ( 8.65 sec) cc7.inp:M011 -45.38991636 OK ( 8.40 sec) cc7.inp:gext 0.0700127407 OK ( 8.40 sec) cc8.inp:M011 -45.38991636 OK ( 8.68 sec) cc8.inp:gext 0.7099959941 OK ( 8.68 sec) cc9.inp -45.2700166 OK ( 3.36 sec) <<< /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/QS/regtest-kp-3 (423 of 423) done in 107.06 sec ------------------------------- Errors --------------------------------- xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/xTB/regtest-tblite-gfn2/O2_gfn2_uks_xyz_ls_cp2k_mixer.inp.out **** **** ****** ** PROGRAM STARTED AT 2026-07-14 15:02:07.289 ***** ** *** *** ** PROGRAM STARTED ON fae4300c6fa1 ** **** ****** PROGRAM STARTED BY ***** ** ** ** ** PROGRAM PROCESS ID 776 **** ** ******* ** PROGRAM STARTED IN /opt/cp2k/regtesting/TEST-2026-07-14_ 15-01-23/xTB/regtest-tblite-gfn2 CP2K| version string: CP2K version 2026.1 (Development Version) CP2K| source code revision number: unknown CP2K| cp2kflags: omp libint fftw3 libxc ace libxs libxsmm max_contr=4 has_ieee_ CP2K| exceptions spglib mkl libdftd4 dftd4_v4_2 s_dftd3 mctc-lib tbl CP2K| lite libvori libbqb hdf5 trexio libfci greenx CP2K| is freely available from https://www.cp2k.org/ CP2K| Program compiled at 2026-07-14 14:54:06 CP2K| Program compiled on CP2K| Program compiled for x86_64 CP2K| Data directory path /opt/cp2k/data CP2K| Input file name O2_gfn2_uks_xyz_ls_cp2k_mixer.inp GLOBAL| Force Environment number 1 GLOBAL| Basis set file name BASIS_SET GLOBAL| Potential file name POTENTIAL GLOBAL| MM Potential file name MM_POTENTIAL GLOBAL| Coordinate file name __STD_INPUT__ GLOBAL| Method name CP2K GLOBAL| Project name O2_gfn2_uks_xyz_ls_cp2k_mixer GLOBAL| Run type ENERGY GLOBAL| FFT library FFTW3 GLOBAL| Diagonalization library ScaLAPACK GLOBAL| Cholesky decomposition library ScaLAPACK GLOBAL| DGEMM library BLAS GLOBAL| Direct generalized diagonalization requested F GLOBAL| Orthonormality check for eigenvectors DISABLED GLOBAL| Matrix multiplication library ScaLAPACK GLOBAL| All-to-all communication in single precision F GLOBAL| FFTs using library dependent lengths F GLOBAL| Grid backend AUTO GLOBAL| Global print level LOW GLOBAL| MPI I/O enabled T GLOBAL| Total number of message passing processes 1 GLOBAL| Number of distributed systems (nodes) 1 GLOBAL| Number of threads for this process 2 GLOBAL| This output is from process 0 GLOBAL| OpenMP stack size per thread (OMP_STACKSIZE) 64m GLOBAL| CPU model name Intel(R) Xeon(R) Platinum 8481C CPU @ 2.70GHz GLOBAL| CPUID 1003 MEMORY| system memory details [Kb] MEMORY| rank 0 min max average MEMORY| MemTotal 90619276 90619276 90619276 90619276 MEMORY| MemFree 53403400 53403400 53403400 53403400 MEMORY| Buffers 297072 297072 297072 297072 MEMORY| Cached 30851928 30851928 30851928 30851928 MEMORY| Slab 1699512 1699512 1699512 1699512 MEMORY| SReclaimable 1458924 1458924 1458924 1458924 MEMORY| MemLikelyFree 86011324 86011324 86011324 86011324 GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. *** WARNING in cp_control_utils.F:1528 :: XTB/SCC_MIXER is reset to NONE *** *** with QS/LS_SCF; LS_SCF optimizes the density matrix directly. *** ##### ##### # # # # # # # # # # ##### # # # ##### #### # # # # # ### # # # # # # ##### # # # # # # # ###### # # # # # # # # # # # # # # # # # # # # # # # # # # #### # ##### # # ### ## # # ### GFN2-xTB Version 0.0 Johann V. Pototschnig TOTAL NUMBERS AND MAXIMUM NUMBERS Total number of - Atomic kinds: 1 - Atoms: 2 - Shell sets: 4 - Shells: 4 - Primitive Cartesian functions: 16 - Cartesian basis functions: 8 - Spherical basis functions: 8 Maximum angular momentum of the orbital basis functions: 1 LIBXSMM_VERSION: unconfigured (2147483647) LIBXSMM_TARGET: spr Registry and code: 13 MB Command (PID=776): /opt/cp2k/build/bin/cp2k.ssmp O2_gfn2_uks_xyz_ls_cp2k_mixer.inp Uptime: 0.336832 s Runtime failure with code -11. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/xTB/regtest-tblite-gfn2/Si_gfn2_fd_force.inp.out Description: Bare Coulomb Potential Valence charge only Gaussian exponent of the core charge distribution: 1.623245 Electronic configuration (s p d ...): 2 2 0 0 MOLECULE KIND INFORMATION All atoms are their own molecule, skipping detailed information TOTAL NUMBERS AND MAXIMUM NUMBERS Total number of - Atomic kinds: 1 - Atoms: 8 - Shell sets: 24 - Shells: 24 - Primitive Cartesian functions: 88 - Cartesian basis functions: 80 - Spherical basis functions: 72 Maximum angular momentum of the orbital basis functions: 2 MODULE QUICKSTEP: ATOMIC COORDINATES IN ANGSTROM Atom Kind Element X Y Z Z(eff) Mass 1 1 Si 14 0.000000 0.000000 0.000000 4.0000 28.0855 2 1 Si 14 2.715500 2.715500 0.000000 4.0000 28.0855 3 1 Si 14 2.715500 0.000000 2.715500 4.0000 28.0855 4 1 Si 14 0.000000 2.715500 2.715500 4.0000 28.0855 5 1 Si 14 1.357750 1.357750 1.357750 4.0000 28.0855 6 1 Si 14 1.357750 4.100405 4.100405 4.0000 28.0855 7 1 Si 14 4.100405 1.357750 4.100405 4.0000 28.0855 8 1 Si 14 4.100405 4.100405 1.357750 4.0000 28.0855 SCF PARAMETERS Density guess: MOPAC -------------------------------------------------------- max_scf: 300 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-10 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.000000 added MOs 56 -1 -------------------------------------------------------- Mixing method: DIRECT_P_MIXING -------------------------------------------------------- Smear method: FERMI_DIRAC Electronic temperature [K]: 300.0 Electronic temperature [a.u.]: 9.50E-04 Accuracy threshold: 1.00E-10 -------------------------------------------------------- No outer SCF PW_GRID| Information for grid number 1 PW_GRID| Cutoff [a.u.] 1.0 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -3 2 Points: 6 PW_GRID| Bounds 2 -3 2 Points: 6 PW_GRID| Bounds 3 -3 2 Points: 6 PW_GRID| Volume element (a.u.^3) 5.005 Volume (a.u.^3) 1081.0257 PW_GRID| Grid span FULLSPACE POISSON| Solver PERIODIC POISSON| Periodicity XYZ RS_GRID| Information for grid number 1 RS_GRID| Bounds 1 -3 2 Points: 6 RS_GRID| Bounds 2 -3 2 Points: 6 RS_GRID| Bounds 3 -3 2 Points: 6 MODULE DEBUG: ATOMIC COORDINATES IN ANGSTROM Atom Kind Element X Y Z Z(eff) Mass 1 1 Si 14 0.000000 0.000000 0.000000 4.0000 28.0855 2 1 Si 14 2.715500 2.715500 0.000000 4.0000 28.0855 3 1 Si 14 2.715500 0.000000 2.715500 4.0000 28.0855 4 1 Si 14 0.000000 2.715500 2.715500 4.0000 28.0855 5 1 Si 14 1.357750 1.357750 1.357750 4.0000 28.0855 6 1 Si 14 1.357750 4.100405 4.100405 4.0000 28.0855 7 1 Si 14 4.100405 1.357750 4.100405 4.0000 28.0855 8 1 Si 14 4.100405 4.100405 1.357750 4.0000 28.0855 LIBXSMM_VERSION: unconfigured (2147483647) LIBXSMM_TARGET: spr Registry and code: 13 MB Command (PID=906): /opt/cp2k/build/bin/cp2k.ssmp Si_gfn2_fd_force.inp Uptime: 0.338655 s Runtime failure with code -11. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/xTB/regtest-tblite-gfn2/Si_gfn2_fd_stress.inp.out 0.256187 0.153798 0.099791 0.020491 3 1 3dy2 0.817049 0.194919 0.256187 0.088795 0.099791 0.011830 3 1 3dyz 0.817049 0.337610 0.256187 0.153798 0.099791 0.020491 3 1 3dz2 0.817049 0.194919 0.256187 0.088795 0.099791 0.011830 AE Potential information for Silicon Description: Bare Coulomb Potential Valence charge only Gaussian exponent of the core charge distribution: 1.623245 Electronic configuration (s p d ...): 2 2 0 0 MOLECULE KIND INFORMATION All atoms are their own molecule, skipping detailed information TOTAL NUMBERS AND MAXIMUM NUMBERS Total number of - Atomic kinds: 1 - Atoms: 8 - Shell sets: 24 - Shells: 24 - Primitive Cartesian functions: 88 - Cartesian basis functions: 80 - Spherical basis functions: 72 Maximum angular momentum of the orbital basis functions: 2 MODULE QUICKSTEP: ATOMIC COORDINATES IN ANGSTROM Atom Kind Element X Y Z Z(eff) Mass 1 1 Si 14 0.000000 0.000000 0.000000 4.0000 28.0855 2 1 Si 14 2.715500 2.715500 0.000000 4.0000 28.0855 3 1 Si 14 2.715500 0.000000 2.715500 4.0000 28.0855 4 1 Si 14 0.000000 2.715500 2.715500 4.0000 28.0855 5 1 Si 14 1.357750 1.357750 1.357750 4.0000 28.0855 6 1 Si 14 1.357750 4.100405 4.100405 4.0000 28.0855 7 1 Si 14 4.100405 1.357750 4.100405 4.0000 28.0855 8 1 Si 14 4.100405 4.100405 1.357750 4.0000 28.0855 SCF PARAMETERS Density guess: MOPAC -------------------------------------------------------- max_scf: 300 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-10 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.000000 added MOs 56 -1 -------------------------------------------------------- Mixing method: DIRECT_P_MIXING -------------------------------------------------------- Smear method: FERMI_DIRAC Electronic temperature [K]: 300.0 Electronic temperature [a.u.]: 9.50E-04 Accuracy threshold: 1.00E-10 -------------------------------------------------------- No outer SCF PW_GRID| Information for grid number 1 PW_GRID| Cutoff [a.u.] 1.0 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -3 2 Points: 6 PW_GRID| Bounds 2 -3 2 Points: 6 PW_GRID| Bounds 3 -3 2 Points: 6 PW_GRID| Volume element (a.u.^3) 5.005 Volume (a.u.^3) 1081.0257 PW_GRID| Grid span FULLSPACE POISSON| Solver PERIODIC POISSON| Periodicity XYZ RS_GRID| Information for grid number 1 RS_GRID| Bounds 1 -3 2 Points: 6 RS_GRID| Bounds 2 -3 2 Points: 6 RS_GRID| Bounds 3 -3 2 Points: 6 LIBXSMM_VERSION: unconfigured (2147483647) LIBXSMM_TARGET: spr Registry and code: 13 MB Command (PID=913): /opt/cp2k/build/bin/cp2k.ssmp Si_gfn2_fd_stress.inp Uptime: 0.310193 s Runtime failure with code -11. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/xTB/regtest-tblite-gfn2/Si_gfn2_asym_fd_stress.inp.out 0.256187 0.153798 0.099791 0.020491 3 1 3dy2 0.817049 0.194919 0.256187 0.088795 0.099791 0.011830 3 1 3dyz 0.817049 0.337610 0.256187 0.153798 0.099791 0.020491 3 1 3dz2 0.817049 0.194919 0.256187 0.088795 0.099791 0.011830 AE Potential information for Silicon Description: Bare Coulomb Potential Valence charge only Gaussian exponent of the core charge distribution: 1.623245 Electronic configuration (s p d ...): 2 2 0 0 MOLECULE KIND INFORMATION All atoms are their own molecule, skipping detailed information TOTAL NUMBERS AND MAXIMUM NUMBERS Total number of - Atomic kinds: 1 - Atoms: 8 - Shell sets: 24 - Shells: 24 - Primitive Cartesian functions: 88 - Cartesian basis functions: 80 - Spherical basis functions: 72 Maximum angular momentum of the orbital basis functions: 2 MODULE QUICKSTEP: ATOMIC COORDINATES IN ANGSTROM Atom Kind Element X Y Z Z(eff) Mass 1 1 Si 14 0.013000 0.007000 0.011000 4.0000 28.0855 2 1 Si 14 2.696500 2.729500 0.017000 4.0000 28.0855 3 1 Si 14 2.731500 0.018000 2.703500 4.0000 28.0855 4 1 Si 14 0.021000 2.700500 2.734500 4.0000 28.0855 5 1 Si 14 1.367750 1.341750 1.377750 4.0000 28.0855 6 1 Si 14 1.339750 4.111405 4.086405 4.0000 28.0855 7 1 Si 14 4.115405 1.376750 4.113405 4.0000 28.0855 8 1 Si 14 4.083405 4.090405 1.339750 4.0000 28.0855 SCF PARAMETERS Density guess: MOPAC -------------------------------------------------------- max_scf: 1000 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-10 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.000000 added MOs 56 -1 -------------------------------------------------------- Mixing method: DIRECT_P_MIXING -------------------------------------------------------- Smear method: FERMI_DIRAC Electronic temperature [K]: 300.0 Electronic temperature [a.u.]: 9.50E-04 Accuracy threshold: 1.00E-10 -------------------------------------------------------- No outer SCF PW_GRID| Information for grid number 1 PW_GRID| Cutoff [a.u.] 1.0 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -3 2 Points: 6 PW_GRID| Bounds 2 -3 2 Points: 6 PW_GRID| Bounds 3 -3 2 Points: 6 PW_GRID| Volume element (a.u.^3) 5.005 Volume (a.u.^3) 1081.0257 PW_GRID| Grid span FULLSPACE POISSON| Solver PERIODIC POISSON| Periodicity XYZ RS_GRID| Information for grid number 1 RS_GRID| Bounds 1 -3 2 Points: 6 RS_GRID| Bounds 2 -3 2 Points: 6 RS_GRID| Bounds 3 -3 2 Points: 6 LIBXSMM_VERSION: unconfigured (2147483647) LIBXSMM_TARGET: spr Registry and code: 13 MB Command (PID=925): /opt/cp2k/build/bin/cp2k.ssmp Si_gfn2_asym_fd_stress.inp Uptime: 0.338408 s Runtime failure with code -11. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/xTB/regtest-tblite-gfn2/Si_gfn2_kp_stress.inp.out 45 6 8 45 7 7 45 8 6 KPSYM| LIST OF THE 3 X 3 ROTATION MATRICES: 1 ( 1: 1 ) 1.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 1.000000 2 ( 5: 3[-1-1-1]) 0.000000 1.000000 0.000000 0.000000 0.000000 1.000000 1.000000 0.000000 0.000000 3 ( 9: 3[ 11 1] ) 0.000000 0.000000 1.000000 1.000000 0.000000 0.000000 0.000000 1.000000 0.000000 4 (37: -2[-11 0] ) 0.000000 1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 1.000000 5 (41: -2[ 0-11] ) 1.000000 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 1.000000 0.000000 6 (45: -2[-10 1] ) 0.000000 0.000000 1.000000 0.000000 1.000000 0.000000 1.000000 0.000000 0.000000 KPSYM| THE POINT GROUP OF THE CRYSTAL IS THE FULL CUBIC GROUP KPSYM| THE SPACE GROUP OF THE CRYSTAL IS SYMMORPHIC KPSYM| THE POINT GROUP OF THE CRYSTAL IS m3m(oh) [INDEX=32] KPSYM| NUMBER OF PRIMITIVE CELL: 1 KPSYM| THE POINT GROUP OF THE CRYSTAL CONTAINS THE INVERSION ******************* GENERATION OF SPECIAL POINTS ************************* KPSYM| MONKHORST-PACK PARAMETERS (GENERALIZED) IQ1,IQ2,IQ3: 2 2 2 KPSYM| CONSTANT VECTOR SHIFT (MACDONALD) OF THIS MESH: 0.00000 0.00000 0.00000 KPSYM| SYMMETRIZATION SWITCH: 1 (SYMMETRIZATION OF MONKHORST-PACK MESH) KPSYM| The 1st Brillouin zone is confined by (at most) 3 planes KPSYM| as defined by the +/- halves of the vectors: KPSYM| 1.0000 0.0000 0.0000 KPSYM| 0.0000 1.0000 0.0000 KPSYM| 0.0000 0.0000 1.0000 KPSYM| KPSYM| THE WAVEVECTOR MESH CONTAINS 8 POINTS KPSYM| THE POINTS ARE: 1 0.2500 0.2500 0.2500 2 0.2500 -0.2500 -0.2500 3 -0.2500 0.2500 -0.2500 4 -0.2500 -0.2500 0.2500 5 -0.2500 -0.2500 -0.2500 6 -0.2500 0.2500 0.2500 7 0.2500 -0.2500 0.2500 8 0.2500 0.2500 -0.2500 KPSYM| CROSS TABLE RELATING MESH POINTS WITH SPECIAL POINTS: IK -> SK IK -> SK IK -> SK IK -> SK IK -> SK 1 1 2 2 3 2 4 2 5 1 6 2 7 2 8 2 KPSYM| 2 SPECIAL POINTS GENERATED WAVEVECTOR K WEIGHT UNFOLDING ROTATIONS 1 0.2500 0.2500 0.2500 2 1 -1 2 0.2500 -0.2500 -0.2500 6 1 -1 5 -5 9 -9 TOTAL: 8 ******************************************************************************* ** Finished K290 ** ******************************************************************************* Crystal Symmetry Information International Symbol: R3m Point Group Symbol: 3m Schoenflies Symbol: C3v^5 Number of Symmetry Operations: 6 K-point Symmetry Information Number of Special K-points: 2 Wavevector Basis Weight 1 -0.25000 -0.25000 -0.25000 2 2 -0.25000 -0.25000 0.25000 6 K-point Mesh: 2 2 2 Wavevector Basis Special Points Rotation 1 -0.25000 -0.25000 -0.25000 1 1 1 2 -0.25000 -0.25000 0.25000 2 2 1 3 -0.25000 0.25000 -0.25000 2 2 5 4 -0.25000 0.25000 0.25000 2 2 -9 5 0.25000 -0.25000 -0.25000 2 2 9 6 0.25000 -0.25000 0.25000 2 2 -5 7 0.25000 0.25000 -0.25000 2 2 -1 8 0.25000 0.25000 0.25000 1 1 -1 Atom Transformation Table Rot= 1 1 2 3 4 5 6 7 8 Rot= 5 1 3 4 2 5 8 6 7 Rot= 9 1 4 2 3 5 7 8 6 Rot= 37 1 2 4 3 5 7 6 8 Rot= 41 1 3 2 4 5 6 8 7 Rot= 45 1 4 3 2 5 8 7 6 LIBXSMM_VERSION: unconfigured (2147483647) LIBXSMM_TARGET: spr Registry and code: 13 MB Command (PID=931): /opt/cp2k/build/bin/cp2k.ssmp Si_gfn2_kp_stress.inp Uptime: 0.399946 s Runtime failure with code -11. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/xTB/regtest-tblite-gfn2/Si_gfn2_kp_333_stress.inp.out KPSYM| KPSYM| THE WAVEVECTOR MESH CONTAINS 27 POINTS KPSYM| THE POINTS ARE: 1 0.3333 0.3333 0.3333 2 0.3333 -0.3333 -0.3333 3 -0.3333 0.3333 -0.3333 4 -0.3333 -0.3333 0.3333 5 -0.3333 -0.3333 -0.3333 6 -0.3333 0.3333 0.3333 7 0.3333 -0.3333 0.3333 8 0.3333 0.3333 -0.3333 9 0.3333 0.3333 0.0000 10 0.3333 -0.3333 0.0000 11 -0.3333 0.3333 0.0000 12 -0.3333 -0.3333 0.0000 13 0.3333 0.0000 0.3333 14 0.3333 0.0000 -0.3333 15 -0.3333 0.0000 -0.3333 16 -0.3333 0.0000 0.3333 17 0.0000 0.3333 0.3333 18 0.0000 -0.3333 -0.3333 19 0.0000 0.3333 -0.3333 20 0.0000 -0.3333 0.3333 21 0.3333 0.0000 0.0000 22 -0.3333 0.0000 0.0000 23 0.0000 0.0000 0.3333 24 0.0000 0.0000 -0.3333 25 0.0000 0.3333 0.0000 26 0.0000 -0.3333 0.0000 27 0.0000 0.0000 0.0000 KPSYM| CROSS TABLE RELATING MESH POINTS WITH SPECIAL POINTS: IK -> SK IK -> SK IK -> SK IK -> SK IK -> SK 1 1 2 2 3 2 4 2 5 1 6 2 7 2 8 2 9 3 10 4 11 4 12 3 13 3 14 4 15 3 16 4 17 3 18 3 19 4 20 4 21 5 22 5 23 5 24 5 25 5 26 5 27 6 KPSYM| 6 SPECIAL POINTS GENERATED WAVEVECTOR K WEIGHT UNFOLDING ROTATIONS 1 0.3333 0.3333 0.3333 2 1 -1 2 0.3333 -0.3333 -0.3333 6 1 -1 5 -5 9 -9 3 0.3333 0.3333 0.0000 6 1 -1 5 -5 9 -9 4 0.3333 -0.3333 0.0000 6 1 -1 5 -5 9 -9 5 0.3333 0.0000 0.0000 6 1 -1 5 -5 9 -9 6 0.0000 0.0000 0.0000 1 1 TOTAL: 27 ******************************************************************************* ** Finished K290 ** ******************************************************************************* Crystal Symmetry Information International Symbol: R3m Point Group Symbol: 3m Schoenflies Symbol: C3v^5 Number of Symmetry Operations: 6 K-point Symmetry Information Number of Special K-points: 6 Wavevector Basis Weight 1 -0.33333 -0.33333 -0.33333 2 2 -0.33333 -0.33333 0.00000 6 3 -0.33333 -0.33333 0.33333 6 4 -0.33333 0.00000 0.00000 6 5 -0.33333 0.00000 0.33333 6 6 0.00000 0.00000 0.00000 1 K-point Mesh: 3 3 3 Wavevector Basis Special Points Rotation 1 -0.33333 -0.33333 -0.33333 1 1 1 2 -0.33333 -0.33333 0.00000 2 2 1 3 -0.33333 -0.33333 0.33333 3 3 1 4 -0.33333 0.00000 -0.33333 2 2 5 5 -0.33333 0.00000 0.00000 5 4 1 6 -0.33333 0.00000 0.33333 6 5 1 7 -0.33333 0.33333 -0.33333 3 3 5 8 -0.33333 0.33333 0.00000 6 5 -9 9 -0.33333 0.33333 0.33333 3 3 -9 10 0.00000 -0.33333 -0.33333 2 2 9 11 0.00000 -0.33333 0.00000 5 4 9 12 0.00000 -0.33333 0.33333 6 5 -5 13 0.00000 0.00000 -0.33333 5 4 5 14 0.00000 0.00000 0.00000 14 6 1 15 0.00000 0.00000 0.33333 5 4 -5 16 0.00000 0.33333 -0.33333 6 5 5 17 0.00000 0.33333 0.00000 5 4 -9 18 0.00000 0.33333 0.33333 2 2 -9 19 0.33333 -0.33333 -0.33333 3 3 9 20 0.33333 -0.33333 0.00000 6 5 9 21 0.33333 -0.33333 0.33333 3 3 -5 22 0.33333 0.00000 -0.33333 6 5 -1 23 0.33333 0.00000 0.00000 5 4 -1 24 0.33333 0.00000 0.33333 2 2 -5 25 0.33333 0.33333 -0.33333 3 3 -1 26 0.33333 0.33333 0.00000 2 2 -1 27 0.33333 0.33333 0.33333 1 1 -1 Atom Transformation Table Rot= 1 1 2 3 4 5 6 7 8 Rot= 5 1 3 4 2 5 8 6 7 Rot= 9 1 4 2 3 5 7 8 6 Rot= 37 1 2 4 3 5 7 6 8 Rot= 41 1 3 2 4 5 6 8 7 Rot= 45 1 4 3 2 5 8 7 6 LIBXSMM_VERSION: unconfigured (2147483647) LIBXSMM_TARGET: spr Registry and code: 13 MB Command (PID=942): /opt/cp2k/build/bin/cp2k.ssmp Si_gfn2_kp_333_stress.inp Uptime: 0.420770 s Runtime failure with code -11. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/xTB/regtest-tblite-gfn2/N2_gfn2_cp2k_kp_stress.inp.out RS_GRID| Bounds 1 -2 1 Points: 4 RS_GRID| Bounds 2 -2 1 Points: 4 RS_GRID| Bounds 3 -2 1 Points: 4 ******************************************************************************* ** Special K-Point Generation by SPGLIB ** ******************************************************************************* ******************************************************************************* ** Finished SPGLIB ** ******************************************************************************* Crystal Symmetry Information International Symbol: P-1 Point Group Symbol: -1 Schoenflies Symbol: Ci^1 Number of Symmetry Operations: 2 K-point Symmetry Information Number of Special K-points: 4 Wavevector Basis Weight 1 -0.25000 -0.25000 -0.25000 2 2 -0.25000 -0.25000 0.25000 2 3 -0.25000 0.25000 -0.25000 2 4 -0.25000 0.25000 0.25000 2 K-point Mesh: 2 2 2 Wavevector Basis Special Points Rotation 1 -0.25000 -0.25000 -0.25000 1 1 1 2 -0.25000 -0.25000 0.25000 2 2 1 3 -0.25000 0.25000 -0.25000 3 3 1 4 -0.25000 0.25000 0.25000 4 4 1 5 0.25000 -0.25000 -0.25000 4 4 -1 6 0.25000 -0.25000 0.25000 3 3 -1 7 0.25000 0.25000 -0.25000 2 2 -1 8 0.25000 0.25000 0.25000 1 1 -1 Atom Transformation Table Rot= 1 1 2 Rot= 2 2 1 ******************************************************************************* Kpoints ******************************************************************************* BRILLOUIN| K-point scheme Monkhorst-Pack BRILLOUIN| K-Point grid 2 2 2 BRILLOUIN| K-point symmetry accuracy 0.100000E-05 BRILLOUIN| K-Point point group symmetrization ON BRILLOUIN| Symmetry backend SPGLIB BRILLOUIN| Symmetry reduction method SPGLIB BRILLOUIN| Wavefunction type COMPLEX BRILLOUIN| List of Kpoints [2 Pi/Bohr] 4 BRILLOUIN| Number Weight X Y Z BRILLOUIN| 1 0.25000 -0.25000 -0.25000 -0.25000 BRILLOUIN| 2 0.25000 -0.25000 -0.25000 0.25000 BRILLOUIN| 3 0.25000 -0.25000 0.25000 -0.25000 BRILLOUIN| 4 0.25000 -0.25000 0.25000 0.25000 ******************************************************************************* ******************************************************************************* ** Special K-Point Generation by SPGLIB ** ******************************************************************************* ******************************************************************************* ** Finished SPGLIB ** ******************************************************************************* Crystal Symmetry Information International Symbol: P-1 Point Group Symbol: -1 Schoenflies Symbol: Ci^1 Number of Symmetry Operations: 2 K-point Symmetry Information Number of Special K-points: 4 Wavevector Basis Weight 1 -0.25000 -0.25000 -0.25000 2 2 -0.25000 -0.25000 0.25000 2 3 -0.25000 0.25000 -0.25000 2 4 -0.25000 0.25000 0.25000 2 K-point Mesh: 2 2 2 Wavevector Basis Special Points Rotation 1 -0.25000 -0.25000 -0.25000 1 1 1 2 -0.25000 -0.25000 0.25000 2 2 1 3 -0.25000 0.25000 -0.25000 3 3 1 4 -0.25000 0.25000 0.25000 4 4 1 5 0.25000 -0.25000 -0.25000 4 4 -1 6 0.25000 -0.25000 0.25000 3 3 -1 7 0.25000 0.25000 -0.25000 2 2 -1 8 0.25000 0.25000 0.25000 1 1 -1 Atom Transformation Table Rot= 1 1 2 Rot= 2 2 1 LIBXSMM_VERSION: unconfigured (2147483647) LIBXSMM_TARGET: spr Registry and code: 13 MB Command (PID=951): /opt/cp2k/build/bin/cp2k.ssmp N2_gfn2_cp2k_kp_stress.inp Uptime: 0.376079 s Runtime failure with code -11. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/xTB/regtest-tblite-gfn2/O2_gfn2_uks_kp_debug.inp.out AE Potential information for Oxygen Description: Bare Coulomb Potential Valence charge only Gaussian exponent of the core charge distribution: 3.753049 Electronic configuration (s p d ...): 2 4 0 0 MOLECULE KIND INFORMATION All atoms are their own molecule, skipping detailed information TOTAL NUMBERS AND MAXIMUM NUMBERS Total number of - Atomic kinds: 1 - Atoms: 2 - Shell sets: 4 - Shells: 4 - Primitive Cartesian functions: 16 - Cartesian basis functions: 8 - Spherical basis functions: 8 Maximum angular momentum of the orbital basis functions: 1 MODULE QUICKSTEP: ATOMIC COORDINATES IN ANGSTROM Atom Kind Element X Y Z Z(eff) Mass 1 1 O 8 0.417000 0.283000 0.191000 6.0000 15.9994 2 1 O 8 1.625000 0.311000 0.203000 6.0000 15.9994 SCF PARAMETERS Density guess: MOPAC -------------------------------------------------------- max_scf: 250 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-10 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.000000 added MOs 1 3 -------------------------------------------------------- Mixing method: DIRECT_P_MIXING -------------------------------------------------------- Smear method: FERMI_DIRAC Electronic temperature [K]: 300.0 Electronic temperature [a.u.]: 9.50E-04 Accuracy threshold: 1.00E-06 -------------------------------------------------------- No outer SCF PW_GRID| Information for grid number 1 PW_GRID| Cutoff [a.u.] 1.0 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -2 1 Points: 4 PW_GRID| Bounds 2 -2 1 Points: 4 PW_GRID| Bounds 3 -2 1 Points: 4 PW_GRID| Volume element (a.u.^3) 6.748 Volume (a.u.^3) 431.8934 PW_GRID| Grid span FULLSPACE POISSON| Solver PERIODIC POISSON| Periodicity XYZ RS_GRID| Information for grid number 1 RS_GRID| Bounds 1 -2 1 Points: 4 RS_GRID| Bounds 2 -2 1 Points: 4 RS_GRID| Bounds 3 -2 1 Points: 4 ******************************************************************************* Kpoints ******************************************************************************* BRILLOUIN| K-point scheme Monkhorst-Pack BRILLOUIN| K-Point grid 2 2 2 BRILLOUIN| K-point symmetry accuracy 0.100000E-05 BRILLOUIN| K-Point point group symmetrization ON BRILLOUIN| Symmetry backend SPGLIB BRILLOUIN| Symmetry reduction method SPGLIB BRILLOUIN| Wavefunction type COMPLEX BRILLOUIN| List of Kpoints [2 Pi/Bohr] 4 BRILLOUIN| Number Weight X Y Z BRILLOUIN| 1 0.25000 -0.25000 -0.25000 -0.25000 BRILLOUIN| 2 0.25000 -0.25000 -0.25000 0.25000 BRILLOUIN| 3 0.25000 -0.25000 0.25000 -0.25000 BRILLOUIN| 4 0.25000 -0.25000 0.25000 0.25000 ******************************************************************************* LIBXSMM_VERSION: unconfigured (2147483647) LIBXSMM_TARGET: spr Registry and code: 13 MB Command (PID=960): /opt/cp2k/build/bin/cp2k.ssmp O2_gfn2_uks_kp_debug.inp Uptime: 0.383124 s Runtime failure with code -11. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/xTB/regtest-tblite-gfn2/Si_gfn2_kp_kpsym.inp.out 40 0.12500 -0.12500 0.37500 6 3 8 41 0.12500 0.12500 -0.37500 6 3 6 42 0.12500 0.12500 -0.12500 22 4 10 43 0.12500 0.12500 0.12500 22 4 -1 44 0.12500 0.12500 0.37500 6 3 -18 45 0.12500 0.37500 -0.37500 2 2 16 46 0.12500 0.37500 -0.12500 6 3 22 47 0.12500 0.37500 0.12500 6 3 -12 48 0.12500 0.37500 0.37500 2 2 -18 49 0.37500 -0.37500 -0.37500 1 1 -2 50 0.37500 -0.37500 -0.12500 2 2 -2 51 0.37500 -0.37500 0.12500 2 2 11 52 0.37500 -0.37500 0.37500 1 1 8 53 0.37500 -0.12500 -0.37500 2 2 -14 54 0.37500 -0.12500 -0.12500 6 3 -2 55 0.37500 -0.12500 0.12500 6 3 11 56 0.37500 -0.12500 0.37500 2 2 19 57 0.37500 0.12500 -0.37500 2 2 6 58 0.37500 0.12500 -0.12500 6 3 10 59 0.37500 0.12500 0.12500 6 3 -1 60 0.37500 0.12500 0.37500 2 2 -24 61 0.37500 0.37500 -0.37500 1 1 10 62 0.37500 0.37500 -0.12500 2 2 10 63 0.37500 0.37500 0.12500 2 2 -1 64 0.37500 0.37500 0.37500 1 1 -1 Atom Transformation Table Rot= 1 1 2 3 4 5 6 7 8 Rot= 2 1 2 3 4 6 5 8 7 Rot= 3 1 4 2 3 5 7 8 6 Rot= 4 1 4 2 3 7 5 6 8 Rot= 5 1 3 4 2 5 8 6 7 Rot= 6 1 3 4 2 8 5 7 6 Rot= 7 1 2 4 3 6 8 5 7 Rot= 8 1 4 3 2 7 6 5 8 Rot= 9 1 3 2 4 8 7 5 6 Rot= 10 1 2 3 4 8 7 6 5 Rot= 11 1 2 3 4 7 8 5 6 Rot= 12 1 2 4 3 5 7 6 8 Rot= 13 1 4 3 2 6 7 8 5 Rot= 14 1 3 2 4 6 5 7 8 Rot= 15 1 4 2 3 6 8 7 5 Rot= 16 1 4 2 3 8 6 5 7 Rot= 17 1 2 4 3 7 5 8 6 Rot= 18 1 4 3 2 5 8 7 6 Rot= 19 1 3 2 4 7 8 6 5 Rot= 20 1 3 4 2 7 6 8 5 Rot= 21 1 3 4 2 6 7 5 8 Rot= 22 1 2 4 3 8 6 7 5 Rot= 23 1 4 3 2 8 5 6 7 Rot= 24 1 3 2 4 5 6 8 7 Rot= 25 5 8 6 7 4 2 1 3 Rot= 26 7 6 8 5 1 3 4 2 Rot= 27 6 7 5 8 4 2 1 3 Rot= 28 8 5 7 6 1 3 4 2 Rot= 29 5 6 7 8 3 4 1 2 Rot= 30 8 7 6 5 1 2 3 4 Rot= 31 7 8 5 6 3 4 1 2 Rot= 32 6 5 8 7 1 2 3 4 Rot= 33 5 7 8 6 2 3 1 4 Rot= 34 6 8 7 5 1 4 2 3 Rot= 35 8 6 5 7 2 3 1 4 Rot= 36 7 5 6 8 1 4 2 3 Rot= 37 5 8 7 6 1 4 3 2 Rot= 38 6 7 8 5 3 2 1 4 Rot= 39 5 8 7 6 4 1 2 3 Rot= 40 6 7 8 5 2 3 4 1 Rot= 41 5 6 8 7 1 3 2 4 Rot= 42 7 8 6 5 2 4 1 3 Rot= 43 5 6 8 7 3 1 4 2 Rot= 44 7 8 6 5 4 2 3 1 Rot= 45 5 7 6 8 1 2 4 3 Rot= 46 8 6 7 5 4 3 1 2 Rot= 47 5 7 6 8 2 1 3 4 Rot= 48 8 6 7 5 3 4 2 1 ******************************************************************************* Kpoints ******************************************************************************* BRILLOUIN| K-point scheme Monkhorst-Pack BRILLOUIN| K-Point grid 4 4 4 BRILLOUIN| K-point symmetry accuracy 0.100000E-07 BRILLOUIN| K-Point point group symmetrization ON BRILLOUIN| Symmetry backend K290 BRILLOUIN| Symmetry reduction method K290 BRILLOUIN| Wavefunction type COMPLEX BRILLOUIN| List of Kpoints [2 Pi/Bohr] 4 BRILLOUIN| Number Weight X Y Z BRILLOUIN| 1 0.12500 -0.37500 -0.37500 -0.37500 BRILLOUIN| 2 0.37500 -0.37500 -0.37500 -0.12500 BRILLOUIN| 3 0.37500 -0.37500 -0.12500 -0.12500 BRILLOUIN| 4 0.12500 -0.12500 -0.12500 -0.12500 ******************************************************************************* LIBXSMM_VERSION: unconfigured (2147483647) LIBXSMM_TARGET: spr Registry and code: 13 MB Command (PID=972): /opt/cp2k/build/bin/cp2k.ssmp Si_gfn2_kp_kpsym.inp Uptime: 0.513774 s Runtime failure with code -11. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/xTB/regtest-tblite-gfn2/Si_gfn2_kp_spglib_backend.inp.out 40 0.12500 -0.12500 0.37500 6 3 8 41 0.12500 0.12500 -0.37500 6 3 6 42 0.12500 0.12500 -0.12500 22 4 10 43 0.12500 0.12500 0.12500 22 4 -1 44 0.12500 0.12500 0.37500 6 3 -18 45 0.12500 0.37500 -0.37500 2 2 16 46 0.12500 0.37500 -0.12500 6 3 22 47 0.12500 0.37500 0.12500 6 3 -12 48 0.12500 0.37500 0.37500 2 2 -18 49 0.37500 -0.37500 -0.37500 1 1 -2 50 0.37500 -0.37500 -0.12500 2 2 -2 51 0.37500 -0.37500 0.12500 2 2 11 52 0.37500 -0.37500 0.37500 1 1 8 53 0.37500 -0.12500 -0.37500 2 2 -14 54 0.37500 -0.12500 -0.12500 6 3 -2 55 0.37500 -0.12500 0.12500 6 3 11 56 0.37500 -0.12500 0.37500 2 2 19 57 0.37500 0.12500 -0.37500 2 2 6 58 0.37500 0.12500 -0.12500 6 3 10 59 0.37500 0.12500 0.12500 6 3 -1 60 0.37500 0.12500 0.37500 2 2 -24 61 0.37500 0.37500 -0.37500 1 1 10 62 0.37500 0.37500 -0.12500 2 2 10 63 0.37500 0.37500 0.12500 2 2 -1 64 0.37500 0.37500 0.37500 1 1 -1 Atom Transformation Table Rot= 1 1 2 3 4 5 6 7 8 Rot= 2 1 2 3 4 6 5 8 7 Rot= 3 1 4 2 3 5 7 8 6 Rot= 4 1 4 2 3 7 5 6 8 Rot= 5 1 3 4 2 5 8 6 7 Rot= 6 1 3 4 2 8 5 7 6 Rot= 7 1 2 4 3 6 8 5 7 Rot= 8 1 4 3 2 7 6 5 8 Rot= 9 1 3 2 4 8 7 5 6 Rot= 10 1 2 3 4 8 7 6 5 Rot= 11 1 2 3 4 7 8 5 6 Rot= 12 1 2 4 3 5 7 6 8 Rot= 13 1 4 3 2 6 7 8 5 Rot= 14 1 3 2 4 6 5 7 8 Rot= 15 1 4 2 3 6 8 7 5 Rot= 16 1 4 2 3 8 6 5 7 Rot= 17 1 2 4 3 7 5 8 6 Rot= 18 1 4 3 2 5 8 7 6 Rot= 19 1 3 2 4 7 8 6 5 Rot= 20 1 3 4 2 7 6 8 5 Rot= 21 1 3 4 2 6 7 5 8 Rot= 22 1 2 4 3 8 6 7 5 Rot= 23 1 4 3 2 8 5 6 7 Rot= 24 1 3 2 4 5 6 8 7 Rot= 25 5 8 6 7 4 2 1 3 Rot= 26 7 6 8 5 1 3 4 2 Rot= 27 6 7 5 8 4 2 1 3 Rot= 28 8 5 7 6 1 3 4 2 Rot= 29 5 6 7 8 3 4 1 2 Rot= 30 8 7 6 5 1 2 3 4 Rot= 31 7 8 5 6 3 4 1 2 Rot= 32 6 5 8 7 1 2 3 4 Rot= 33 5 7 8 6 2 3 1 4 Rot= 34 6 8 7 5 1 4 2 3 Rot= 35 8 6 5 7 2 3 1 4 Rot= 36 7 5 6 8 1 4 2 3 Rot= 37 5 8 7 6 1 4 3 2 Rot= 38 6 7 8 5 3 2 1 4 Rot= 39 5 8 7 6 4 1 2 3 Rot= 40 6 7 8 5 2 3 4 1 Rot= 41 5 6 8 7 1 3 2 4 Rot= 42 7 8 6 5 2 4 1 3 Rot= 43 5 6 8 7 3 1 4 2 Rot= 44 7 8 6 5 4 2 3 1 Rot= 45 5 7 6 8 1 2 4 3 Rot= 46 8 6 7 5 4 3 1 2 Rot= 47 5 7 6 8 2 1 3 4 Rot= 48 8 6 7 5 3 4 2 1 ******************************************************************************* Kpoints ******************************************************************************* BRILLOUIN| K-point scheme Monkhorst-Pack BRILLOUIN| K-Point grid 4 4 4 BRILLOUIN| K-point symmetry accuracy 0.100000E-07 BRILLOUIN| K-Point point group symmetrization ON BRILLOUIN| Symmetry backend SPGLIB BRILLOUIN| Symmetry reduction method SPGLIB BRILLOUIN| Wavefunction type COMPLEX BRILLOUIN| List of Kpoints [2 Pi/Bohr] 4 BRILLOUIN| Number Weight X Y Z BRILLOUIN| 1 0.12500 -0.37500 -0.37500 -0.37500 BRILLOUIN| 2 0.37500 -0.37500 -0.37500 -0.12500 BRILLOUIN| 3 0.37500 -0.37500 -0.12500 -0.12500 BRILLOUIN| 4 0.12500 -0.12500 -0.12500 -0.12500 ******************************************************************************* LIBXSMM_VERSION: unconfigured (2147483647) LIBXSMM_TARGET: spr Registry and code: 13 MB Command (PID=985): /opt/cp2k/build/bin/cp2k.ssmp Si_gfn2_kp_spglib_backend.inp Uptime: 0.436404 s Runtime failure with code -11. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/xTB/regtest-tblite-gfn2/Si_gfn2_kp_spglib_shifted.inp.out 40 0.12500 -0.12500 0.37500 6 3 34 41 0.12500 0.12500 -0.37500 6 3 21 42 0.12500 0.12500 -0.12500 22 4 32 43 0.12500 0.12500 0.12500 22 4 -1 44 0.12500 0.12500 0.37500 6 3 -38 45 0.12500 0.37500 -0.37500 2 2 15 46 0.12500 0.37500 -0.12500 6 3 32 47 0.12500 0.37500 0.12500 6 3 -9 48 0.12500 0.37500 0.37500 2 2 -38 49 0.37500 -0.37500 -0.37500 1 1 -5 50 0.37500 -0.37500 -0.12500 2 2 -5 51 0.37500 -0.37500 0.12500 2 2 28 52 0.37500 -0.37500 0.37500 1 1 34 53 0.37500 -0.12500 -0.37500 2 2 -44 54 0.37500 -0.12500 -0.12500 6 3 -5 55 0.37500 -0.12500 0.12500 6 3 48 56 0.37500 -0.12500 0.37500 2 2 19 57 0.37500 0.12500 -0.37500 2 2 21 58 0.37500 0.12500 -0.12500 6 3 42 59 0.37500 0.12500 0.12500 6 3 -1 60 0.37500 0.12500 0.37500 2 2 -17 61 0.37500 0.37500 -0.37500 1 1 32 62 0.37500 0.37500 -0.12500 2 2 32 63 0.37500 0.37500 0.12500 2 2 -1 64 0.37500 0.37500 0.37500 1 1 -1 Atom Transformation Table Rot= 1 1 2 3 4 5 6 7 8 Rot= 2 5 8 6 7 4 2 1 3 Rot= 3 4 3 2 1 7 8 5 6 Rot= 4 7 6 8 5 1 3 4 2 Rot= 5 1 2 3 4 6 5 8 7 Rot= 6 6 7 5 8 4 2 1 3 Rot= 7 4 3 2 1 8 7 6 5 Rot= 8 8 5 7 6 1 3 4 2 Rot= 9 1 4 2 3 5 7 8 6 Rot= 10 5 6 7 8 3 4 1 2 Rot= 11 3 2 4 1 8 6 5 7 Rot= 12 8 7 6 5 1 2 3 4 Rot= 13 1 4 2 3 7 5 6 8 Rot= 14 7 8 5 6 3 4 1 2 Rot= 15 3 2 4 1 6 8 7 5 Rot= 16 6 5 8 7 1 2 3 4 Rot= 17 1 3 4 2 5 8 6 7 Rot= 18 5 7 8 6 2 3 1 4 Rot= 19 2 4 3 1 6 7 5 8 Rot= 20 6 8 7 5 1 4 2 3 Rot= 21 1 3 4 2 8 5 7 6 Rot= 22 8 6 5 7 2 3 1 4 Rot= 23 2 4 3 1 7 6 8 5 Rot= 24 7 5 6 8 1 4 2 3 Rot= 25 5 8 7 6 1 4 3 2 Rot= 26 1 2 4 3 6 8 5 7 Rot= 27 6 7 8 5 3 2 1 4 Rot= 28 3 4 2 1 5 7 6 8 Rot= 29 5 8 7 6 4 1 2 3 Rot= 30 4 3 1 2 6 8 5 7 Rot= 31 6 7 8 5 2 3 4 1 Rot= 32 2 1 3 4 5 7 6 8 Rot= 33 5 6 8 7 1 3 2 4 Rot= 34 1 4 3 2 7 6 5 8 Rot= 35 7 8 6 5 2 4 1 3 Rot= 36 2 3 4 1 5 8 7 6 Rot= 37 5 6 8 7 3 1 4 2 Rot= 38 3 2 1 4 7 6 5 8 Rot= 39 7 8 6 5 4 2 3 1 Rot= 40 4 1 2 3 5 8 7 6 Rot= 41 5 7 6 8 1 2 4 3 Rot= 42 1 3 2 4 8 7 5 6 Rot= 43 8 6 7 5 4 3 1 2 Rot= 44 4 2 3 1 5 6 8 7 Rot= 45 5 7 6 8 2 1 3 4 Rot= 46 2 4 1 3 8 7 5 6 Rot= 47 8 6 7 5 3 4 2 1 Rot= 48 3 1 4 2 5 6 8 7 ******************************************************************************* Kpoints ******************************************************************************* BRILLOUIN| K-point scheme Monkhorst-Pack BRILLOUIN| K-Point grid 4 4 4 BRILLOUIN| K-point symmetry accuracy 0.100000E-07 BRILLOUIN| K-Point point group symmetrization ON BRILLOUIN| Symmetry backend SPGLIB BRILLOUIN| Symmetry reduction method SPGLIB BRILLOUIN| Wavefunction type COMPLEX BRILLOUIN| List of Kpoints [2 Pi/Bohr] 4 BRILLOUIN| Number Weight X Y Z BRILLOUIN| 1 0.12500 -0.37500 -0.37500 -0.37500 BRILLOUIN| 2 0.37500 -0.37500 -0.37500 -0.12500 BRILLOUIN| 3 0.37500 -0.37500 -0.12500 -0.12500 BRILLOUIN| 4 0.12500 -0.12500 -0.12500 -0.12500 ******************************************************************************* LIBXSMM_VERSION: unconfigured (2147483647) LIBXSMM_TARGET: spr Registry and code: 13 MB Command (PID=994): /opt/cp2k/build/bin/cp2k.ssmp Si_gfn2_kp_spglib_shifted.inp Uptime: 0.449331 s Runtime failure with code -11. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/xTB/regtest-tblite-gfn2/Zn_fcc_gfn2_kp_k290.inp.out 3 -0.33333 -0.33333 0.33333 3 3 1 4 -0.33333 0.00000 -0.33333 2 2 19 5 -0.33333 0.00000 0.00000 1 1 -13 6 -0.33333 0.00000 0.33333 3 3 19 7 -0.33333 0.33333 -0.33333 3 3 -27 8 -0.33333 0.33333 0.00000 3 3 5 9 -0.33333 0.33333 0.33333 3 3 11 10 0.00000 -0.33333 -0.33333 2 2 -11 11 0.00000 -0.33333 0.00000 1 1 -5 12 0.00000 -0.33333 0.33333 3 3 15 13 0.00000 0.00000 -0.33333 1 1 -9 14 0.00000 0.00000 0.00000 14 4 1 15 0.00000 0.00000 0.33333 1 1 9 16 0.00000 0.33333 -0.33333 3 3 -15 17 0.00000 0.33333 0.00000 1 1 5 18 0.00000 0.33333 0.33333 2 2 11 19 0.33333 -0.33333 -0.33333 3 3 -11 20 0.33333 -0.33333 0.00000 3 3 -5 21 0.33333 -0.33333 0.33333 3 3 27 22 0.33333 0.00000 -0.33333 3 3 -19 23 0.33333 0.00000 0.00000 1 1 13 24 0.33333 0.00000 0.33333 2 2 -19 25 0.33333 0.33333 -0.33333 3 3 -1 26 0.33333 0.33333 0.00000 2 2 -1 27 0.33333 0.33333 0.33333 1 1 -1 Atom Transformation Table Rot= 1 1 Rot= 2 1 Rot= 3 1 Rot= 4 1 Rot= 5 1 Rot= 6 1 Rot= 7 1 Rot= 8 1 Rot= 9 1 Rot= 10 1 Rot= 11 1 Rot= 12 1 Rot= 13 1 Rot= 14 1 Rot= 15 1 Rot= 16 1 Rot= 17 1 Rot= 18 1 Rot= 19 1 Rot= 20 1 Rot= 21 1 Rot= 22 1 Rot= 23 1 Rot= 24 1 Rot= 25 1 Rot= 26 1 Rot= 27 1 Rot= 28 1 Rot= 29 1 Rot= 30 1 Rot= 31 1 Rot= 32 1 Rot= 33 1 Rot= 34 1 Rot= 35 1 Rot= 36 1 Rot= 37 1 Rot= 38 1 Rot= 39 1 Rot= 40 1 Rot= 41 1 Rot= 42 1 Rot= 43 1 Rot= 44 1 Rot= 45 1 Rot= 46 1 Rot= 47 1 Rot= 48 1 ******************************************************************************* Kpoints ******************************************************************************* BRILLOUIN| K-point scheme Monkhorst-Pack BRILLOUIN| K-Point grid 3 3 3 BRILLOUIN| K-point symmetry accuracy 0.100000E-07 BRILLOUIN| K-Point point group symmetrization ON BRILLOUIN| Symmetry backend K290 BRILLOUIN| Symmetry reduction method K290 BRILLOUIN| Wavefunction type COMPLEX BRILLOUIN| List of Kpoints [2 Pi/Bohr] 4 BRILLOUIN| Number Weight X Y Z BRILLOUIN| 1 0.29630 -0.33333 -0.33333 -0.33333 BRILLOUIN| 2 0.22222 -0.33333 -0.33333 0.00000 BRILLOUIN| 3 0.44444 -0.33333 -0.33333 0.33333 BRILLOUIN| 4 0.03704 0.00000 0.00000 0.00000 ******************************************************************************* LIBXSMM_VERSION: unconfigured (2147483647) LIBXSMM_TARGET: spr Registry and code: 13 MB Command (PID=1009): /opt/cp2k/build/bin/cp2k.ssmp Zn_fcc_gfn2_kp_k290.inp Uptime: 0.381662 s Runtime failure with code -11. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/xTB/regtest-tblite-gfn2/Ar_fcc_gfn2_ls.inp.out DBCSR| Use memory pool for CPU allocation F (U) DBCSR| OMP: Current number of threads 2 DBCSR| OMP: Max number of threads 2 DBCSR| Split modifier for TAS multiplication algorithm 1.0E+00 (U) **** **** ****** ** PROGRAM STARTED AT 2026-07-14 15:02:20.432 ***** ** *** *** ** PROGRAM STARTED ON fae4300c6fa1 ** **** ****** PROGRAM STARTED BY ***** ** ** ** ** PROGRAM PROCESS ID 1020 **** ** ******* ** PROGRAM STARTED IN /opt/cp2k/regtesting/TEST-2026-07-14_ 15-01-23/xTB/regtest-tblite-gfn2 CP2K| version string: CP2K version 2026.1 (Development Version) CP2K| source code revision number: unknown CP2K| cp2kflags: omp libint fftw3 libxc ace libxs libxsmm max_contr=4 has_ieee_ CP2K| exceptions spglib mkl libdftd4 dftd4_v4_2 s_dftd3 mctc-lib tbl CP2K| lite libvori libbqb hdf5 trexio libfci greenx CP2K| is freely available from https://www.cp2k.org/ CP2K| Program compiled at 2026-07-14 14:54:06 CP2K| Program compiled on CP2K| Program compiled for x86_64 CP2K| Data directory path /opt/cp2k/data CP2K| Input file name Ar_fcc_gfn2_ls.inp GLOBAL| Force Environment number 1 GLOBAL| Basis set file name BASIS_SET GLOBAL| Potential file name POTENTIAL GLOBAL| MM Potential file name MM_POTENTIAL GLOBAL| Coordinate file name __STD_INPUT__ GLOBAL| Method name CP2K GLOBAL| Project name Ar_fcc_gfn2_ls GLOBAL| Run type ENERGY GLOBAL| FFT library FFTW3 GLOBAL| Diagonalization library ScaLAPACK GLOBAL| Cholesky decomposition library ScaLAPACK GLOBAL| DGEMM library BLAS GLOBAL| Direct generalized diagonalization requested F GLOBAL| Orthonormality check for eigenvectors DISABLED GLOBAL| Matrix multiplication library ScaLAPACK GLOBAL| All-to-all communication in single precision F GLOBAL| FFTs using library dependent lengths F GLOBAL| Grid backend AUTO GLOBAL| Global print level LOW GLOBAL| MPI I/O enabled T GLOBAL| Total number of message passing processes 1 GLOBAL| Number of distributed systems (nodes) 1 GLOBAL| Number of threads for this process 2 GLOBAL| This output is from process 0 GLOBAL| OpenMP stack size per thread (OMP_STACKSIZE) 64m GLOBAL| CPU model name Intel(R) Xeon(R) Platinum 8481C CPU @ 2.70GHz GLOBAL| CPUID 1003 MEMORY| system memory details [Kb] MEMORY| rank 0 min max average MEMORY| MemTotal 90619276 90619276 90619276 90619276 MEMORY| MemFree 52765612 52765612 52765612 52765612 MEMORY| Buffers 297164 297164 297164 297164 MEMORY| Cached 30858320 30858320 30858320 30858320 MEMORY| Slab 1699888 1699888 1699888 1699888 MEMORY| SReclaimable 1459256 1459256 1459256 1459256 MEMORY| MemLikelyFree 85380352 85380352 85380352 85380352 GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. ##### ##### # # # # # # # # # # ##### # # # ##### #### # # # # # ### # # # # # # ##### # # # # # # # ###### # # # # # # # # # # # # # # # # # # # # # # # # # # #### # ##### # # ### ## # # ### GFN2-xTB Version 0.0 Johann V. Pototschnig TOTAL NUMBERS AND MAXIMUM NUMBERS Total number of - Atomic kinds: 1 - Atoms: 4 - Shell sets: 12 - Shells: 12 - Primitive Cartesian functions: 44 - Cartesian basis functions: 40 - Spherical basis functions: 36 Maximum angular momentum of the orbital basis functions: 2 LIBXSMM_VERSION: unconfigured (2147483647) LIBXSMM_TARGET: spr Registry and code: 13 MB Command (PID=1020): /opt/cp2k/build/bin/cp2k.ssmp Ar_fcc_gfn2_ls.inp Uptime: 0.337379 s Runtime failure with code -11. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/xTB/regtest-tblite-gfn2/Ar_fcc_gfn2_force.inp.out 0.623796 0.729963 0.242984 0.097255 3 1 3dz2 1.989453 0.925134 0.623796 0.421444 0.242984 0.056150 AE Potential information for Argon Description: Bare Coulomb Potential Valence charge only Gaussian exponent of the core charge distribution: 2.082466 Electronic configuration (s p d ...): 2 6 0 0 MOLECULE KIND INFORMATION All atoms are their own molecule, skipping detailed information TOTAL NUMBERS AND MAXIMUM NUMBERS Total number of - Atomic kinds: 1 - Atoms: 4 - Shell sets: 12 - Shells: 12 - Primitive Cartesian functions: 44 - Cartesian basis functions: 40 - Spherical basis functions: 36 Maximum angular momentum of the orbital basis functions: 2 MODULE QUICKSTEP: ATOMIC COORDINATES IN ANGSTROM Atom Kind Element X Y Z Z(eff) Mass 1 1 Ar 18 0.594380 0.110460 0.194620 8.0000 39.9480 2 1 Ar 18 2.556360 2.750980 0.073640 8.0000 39.9480 3 1 Ar 18 2.719420 0.168320 2.582660 8.0000 39.9480 4 1 Ar 18 0.152540 2.461680 2.871960 8.0000 39.9480 SCF PARAMETERS Density guess: MOPAC -------------------------------------------------------- max_scf: 200 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-10 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.000000 added MOs 20 0 -------------------------------------------------------- Mixing method: DIRECT_P_MIXING -------------------------------------------------------- Smear method: FERMI_DIRAC Electronic temperature [K]: 300.0 Electronic temperature [a.u.]: 9.50E-04 Accuracy threshold: 1.00E-06 -------------------------------------------------------- No outer SCF PW_GRID| Information for grid number 1 PW_GRID| Cutoff [a.u.] 1.0 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -3 2 Points: 6 PW_GRID| Bounds 2 -3 2 Points: 6 PW_GRID| Bounds 3 -3 2 Points: 6 PW_GRID| Volume element (a.u.^3) 4.547 Volume (a.u.^3) 982.0958 PW_GRID| Grid span FULLSPACE POISSON| Solver PERIODIC POISSON| Periodicity XYZ RS_GRID| Information for grid number 1 RS_GRID| Bounds 1 -3 2 Points: 6 RS_GRID| Bounds 2 -3 2 Points: 6 RS_GRID| Bounds 3 -3 2 Points: 6 MODULE DEBUG: ATOMIC COORDINATES IN ANGSTROM Atom Kind Element X Y Z Z(eff) Mass 1 1 Ar 18 0.594380 0.110460 0.194620 8.0000 39.9480 2 1 Ar 18 2.556360 2.750980 0.073640 8.0000 39.9480 3 1 Ar 18 2.719420 0.168320 2.582660 8.0000 39.9480 4 1 Ar 18 0.152540 2.461680 2.871960 8.0000 39.9480 LIBXSMM_VERSION: unconfigured (2147483647) LIBXSMM_TARGET: spr Registry and code: 13 MB Command (PID=1041): /opt/cp2k/build/bin/cp2k.ssmp Ar_fcc_gfn2_force.inp Uptime: 0.283098 s Runtime failure with code -11. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/xTB/regtest-tblite-gfn2/Ar_fcc_gfn2_stress.inp.out AE Potential information for Argon Description: Bare Coulomb Potential Valence charge only Gaussian exponent of the core charge distribution: 2.082466 Electronic configuration (s p d ...): 2 6 0 0 MOLECULE KIND INFORMATION All atoms are their own molecule, skipping detailed information TOTAL NUMBERS AND MAXIMUM NUMBERS Total number of - Atomic kinds: 1 - Atoms: 4 - Shell sets: 12 - Shells: 12 - Primitive Cartesian functions: 44 - Cartesian basis functions: 40 - Spherical basis functions: 36 Maximum angular momentum of the orbital basis functions: 2 MODULE QUICKSTEP: ATOMIC COORDINATES IN ANGSTROM Atom Kind Element X Y Z Z(eff) Mass 1 1 Ar 18 0.594380 0.110460 0.194620 8.0000 39.9480 2 1 Ar 18 2.556360 2.750980 0.073640 8.0000 39.9480 3 1 Ar 18 2.719420 0.168320 2.582660 8.0000 39.9480 4 1 Ar 18 0.152540 2.461680 2.871960 8.0000 39.9480 SCF PARAMETERS Density guess: MOPAC -------------------------------------------------------- max_scf: 200 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-10 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.000000 added MOs 20 0 -------------------------------------------------------- Mixing method: DIRECT_P_MIXING -------------------------------------------------------- Smear method: FERMI_DIRAC Electronic temperature [K]: 300.0 Electronic temperature [a.u.]: 9.50E-04 Accuracy threshold: 1.00E-06 -------------------------------------------------------- No outer SCF PW_GRID| Information for grid number 1 PW_GRID| Cutoff [a.u.] 1.0 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -3 2 Points: 6 PW_GRID| Bounds 2 -3 2 Points: 6 PW_GRID| Bounds 3 -3 2 Points: 6 PW_GRID| Volume element (a.u.^3) 4.547 Volume (a.u.^3) 982.0958 PW_GRID| Grid span FULLSPACE POISSON| Solver PERIODIC POISSON| Periodicity XYZ RS_GRID| Information for grid number 1 RS_GRID| Bounds 1 -3 2 Points: 6 RS_GRID| Bounds 2 -3 2 Points: 6 RS_GRID| Bounds 3 -3 2 Points: 6 ******************************************************************************* Kpoints ******************************************************************************* BRILLOUIN| K-point scheme Monkhorst-Pack BRILLOUIN| K-Point grid 2 2 2 BRILLOUIN| K-point symmetry accuracy 0.100000E-05 BRILLOUIN| K-Point point group symmetrization OFF BRILLOUIN| Wavefunction type COMPLEX BRILLOUIN| List of Kpoints [2 Pi/Bohr] 4 BRILLOUIN| Number Weight X Y Z BRILLOUIN| 1 0.25000 -0.25000 -0.25000 -0.25000 BRILLOUIN| 2 0.25000 -0.25000 -0.25000 0.25000 BRILLOUIN| 3 0.25000 -0.25000 0.25000 -0.25000 BRILLOUIN| 4 0.25000 -0.25000 0.25000 0.25000 ******************************************************************************* LIBXSMM_VERSION: unconfigured (2147483647) LIBXSMM_TARGET: spr Registry and code: 13 MB Command (PID=1051): /opt/cp2k/build/bin/cp2k.ssmp Ar_fcc_gfn2_stress.inp Uptime: 0.347480 s Runtime failure with code -11. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/xTB/regtest-tblite-gfn2/Ar_fcc_gfn2_kp_debug.inp.out A1 9.93996 0.00000 0.00000 B1 0.10060 0.00000 0.00000 A2 0.00000 9.93996 0.00000 B2 0.00000 0.10060 0.00000 A3 0.00000 0.00000 9.93996 B3 0.00000 0.00000 0.10060 KPSYM| GROUP-THEORETICAL INFORMATION: KPSYM| POINT GROUP OF THE PRIMITIVE LATTICE: CUBIC SYSTEM KPSYM| SYMMORPHIC GROUP KPSYM| NO INVERSION SYMMETRY KPSYM| TOTAL NUMBER OF ELEMENTS IN THE POINT GROUP: 1 KPSYM| TO SUM UP: (5 1 1 0 1 1) KPSYM| LIST OF THE ROTATIONS: 1 KPSYM| ATOM TRANSFORMATION TABLE (MARADUDIN,VOSKO): R AT->AT R AT->AT R AT->AT R AT->AT R AT->AT 1 [Identity] KPSYM| LIST OF THE 3 X 3 ROTATION MATRICES: 1 ( 1: 1 ) 1.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 1.000000 KPSYM| THE POINT GROUP OF THE CRYSTAL IS THE FULL CUBIC GROUP KPSYM| THE SPACE GROUP OF THE CRYSTAL IS SYMMORPHIC KPSYM| THE POINT GROUP OF THE CRYSTAL IS m3m(oh) [INDEX=32] KPSYM| NUMBER OF PRIMITIVE CELL: 1 KPSYM| THE POINT GROUP OF THE CRYSTAL CONTAINS THE INVERSION ******************* GENERATION OF SPECIAL POINTS ************************* KPSYM| MONKHORST-PACK PARAMETERS (GENERALIZED) IQ1,IQ2,IQ3: 2 2 2 KPSYM| CONSTANT VECTOR SHIFT (MACDONALD) OF THIS MESH: 0.00000 0.00000 0.00000 KPSYM| SYMMETRIZATION SWITCH: 1 (SYMMETRIZATION OF MONKHORST-PACK MESH) KPSYM| The 1st Brillouin zone is confined by (at most) 3 planes KPSYM| as defined by the +/- halves of the vectors: KPSYM| 1.0000 0.0000 0.0000 KPSYM| 0.0000 1.0000 0.0000 KPSYM| 0.0000 0.0000 1.0000 KPSYM| KPSYM| THE WAVEVECTOR MESH CONTAINS 8 POINTS KPSYM| THE POINTS ARE: 1 0.2500 0.2500 0.2500 2 0.2500 -0.2500 -0.2500 3 -0.2500 0.2500 -0.2500 4 -0.2500 -0.2500 0.2500 5 -0.2500 -0.2500 -0.2500 6 -0.2500 0.2500 0.2500 7 0.2500 -0.2500 0.2500 8 0.2500 0.2500 -0.2500 KPSYM| CROSS TABLE RELATING MESH POINTS WITH SPECIAL POINTS: IK -> SK IK -> SK IK -> SK IK -> SK IK -> SK 1 1 2 2 3 3 4 4 5 1 6 2 7 3 8 4 KPSYM| 4 SPECIAL POINTS GENERATED WAVEVECTOR K WEIGHT UNFOLDING ROTATIONS 1 0.2500 0.2500 0.2500 2 1 -1 2 0.2500 -0.2500 -0.2500 2 1 -1 3 -0.2500 0.2500 -0.2500 2 1 -1 4 -0.2500 -0.2500 0.2500 2 1 -1 TOTAL: 8 ******************************************************************************* ** Finished K290 ** ******************************************************************************* Crystal Symmetry Information International Symbol: P1 Point Group Symbol: 1 Schoenflies Symbol: C1^1 Number of Symmetry Operations: 1 K-point Symmetry Information Number of Special K-points: 4 Wavevector Basis Weight 1 -0.25000 -0.25000 -0.25000 2 2 -0.25000 -0.25000 0.25000 2 3 -0.25000 0.25000 -0.25000 2 4 -0.25000 0.25000 0.25000 2 K-point Mesh: 2 2 2 Wavevector Basis Special Points Rotation 1 -0.25000 -0.25000 -0.25000 1 1 1 2 -0.25000 -0.25000 0.25000 2 2 1 3 -0.25000 0.25000 -0.25000 3 3 1 4 -0.25000 0.25000 0.25000 4 4 1 5 0.25000 -0.25000 -0.25000 4 4 -1 6 0.25000 -0.25000 0.25000 3 3 -1 7 0.25000 0.25000 -0.25000 2 2 -1 8 0.25000 0.25000 0.25000 1 1 -1 Atom Transformation Table Rot= 1 1 2 3 4 LIBXSMM_VERSION: unconfigured (2147483647) LIBXSMM_TARGET: spr Registry and code: 13 MB Command (PID=1066): /opt/cp2k/build/bin/cp2k.ssmp Ar_fcc_gfn2_kp_debug.inp Uptime: 0.357894 s Runtime failure with code -11. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/xTB/regtest-tblite-gfn2/Ar_fcc_gfn2_kp_spglib_backend_debug.inp.out RS_GRID| Information for grid number 1 RS_GRID| Bounds 1 -3 2 Points: 6 RS_GRID| Bounds 2 -3 2 Points: 6 RS_GRID| Bounds 3 -3 2 Points: 6 ******************************************************************************* ** Special K-Point Generation by SPGLIB ** ******************************************************************************* ******************************************************************************* ** Finished SPGLIB ** ******************************************************************************* Crystal Symmetry Information International Symbol: P1 Point Group Symbol: 1 Schoenflies Symbol: C1^1 Number of Symmetry Operations: 1 K-point Symmetry Information Number of Special K-points: 4 Wavevector Basis Weight 1 -0.25000 -0.25000 -0.25000 2 2 -0.25000 -0.25000 0.25000 2 3 -0.25000 0.25000 -0.25000 2 4 -0.25000 0.25000 0.25000 2 K-point Mesh: 2 2 2 Wavevector Basis Special Points Rotation 1 -0.25000 -0.25000 -0.25000 1 1 1 2 -0.25000 -0.25000 0.25000 2 2 1 3 -0.25000 0.25000 -0.25000 3 3 1 4 -0.25000 0.25000 0.25000 4 4 1 5 0.25000 -0.25000 -0.25000 4 4 -1 6 0.25000 -0.25000 0.25000 3 3 -1 7 0.25000 0.25000 -0.25000 2 2 -1 8 0.25000 0.25000 0.25000 1 1 -1 Atom Transformation Table Rot= 1 1 2 3 4 ******************************************************************************* Kpoints ******************************************************************************* BRILLOUIN| K-point scheme Monkhorst-Pack BRILLOUIN| K-Point grid 2 2 2 BRILLOUIN| K-point symmetry accuracy 0.100000E-05 BRILLOUIN| K-Point point group symmetrization ON BRILLOUIN| Symmetry backend SPGLIB BRILLOUIN| Symmetry reduction method SPGLIB BRILLOUIN| Wavefunction type COMPLEX BRILLOUIN| List of Kpoints [2 Pi/Bohr] 4 BRILLOUIN| Number Weight X Y Z BRILLOUIN| 1 0.25000 -0.25000 -0.25000 -0.25000 BRILLOUIN| 2 0.25000 -0.25000 -0.25000 0.25000 BRILLOUIN| 3 0.25000 -0.25000 0.25000 -0.25000 BRILLOUIN| 4 0.25000 -0.25000 0.25000 0.25000 ******************************************************************************* ******************************************************************************* ** Special K-Point Generation by SPGLIB ** ******************************************************************************* ******************************************************************************* ** Finished SPGLIB ** ******************************************************************************* Crystal Symmetry Information International Symbol: P1 Point Group Symbol: 1 Schoenflies Symbol: C1^1 Number of Symmetry Operations: 1 K-point Symmetry Information Number of Special K-points: 4 Wavevector Basis Weight 1 -0.25000 -0.25000 -0.25000 2 2 -0.25000 -0.25000 0.25000 2 3 -0.25000 0.25000 -0.25000 2 4 -0.25000 0.25000 0.25000 2 K-point Mesh: 2 2 2 Wavevector Basis Special Points Rotation 1 -0.25000 -0.25000 -0.25000 1 1 1 2 -0.25000 -0.25000 0.25000 2 2 1 3 -0.25000 0.25000 -0.25000 3 3 1 4 -0.25000 0.25000 0.25000 4 4 1 5 0.25000 -0.25000 -0.25000 4 4 -1 6 0.25000 -0.25000 0.25000 3 3 -1 7 0.25000 0.25000 -0.25000 2 2 -1 8 0.25000 0.25000 0.25000 1 1 -1 Atom Transformation Table Rot= 1 1 2 3 4 LIBXSMM_VERSION: unconfigured (2147483647) LIBXSMM_TARGET: spr Registry and code: 13 MB Command (PID=1071): /opt/cp2k/build/bin/cp2k.ssmp Ar_fcc_gfn2_kp_spglib_backend_debug.inp Uptime: 0.320552 s Runtime failure with code -11. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/xTB/regtest-tblite-gfn2/Ar_layer_gfn2_xz_kp_debug.inp.out KPSYM| NUMBER OF PRIMITIVE CELL: 1 KPSYM| ALTHOUGH THE POINT GROUP OF THE CRYSTAL DOES NOT KPSYM| CONTAIN INVERSION, THE SPECIAL POINT GENERATION ALGORITHM KPSYM| WILL CONSIDER IT AS A SYMMETRY OPERATION KPSYM| CRYSTALLOGRAPHIC DATA: A1 9.93996 0.00000 0.00000 B1 0.10060 0.00000 0.00000 A2 0.00000 34.01507 0.00000 B2 0.00000 0.02940 0.00000 A3 0.00000 0.00000 9.93996 B3 0.00000 0.00000 0.10060 KPSYM| GROUP-THEORETICAL INFORMATION: KPSYM| POINT GROUP OF THE PRIMITIVE LATTICE: TETRAGONAL SYSTEM KPSYM| SYMMORPHIC GROUP KPSYM| NO INVERSION SYMMETRY KPSYM| TOTAL NUMBER OF ELEMENTS IN THE POINT GROUP: 1 KPSYM| TO SUM UP: (4 1 1 0 1 1) KPSYM| LIST OF THE ROTATIONS: 1 KPSYM| ATOM TRANSFORMATION TABLE (MARADUDIN,VOSKO): R AT->AT R AT->AT R AT->AT R AT->AT R AT->AT 1 [Identity] KPSYM| LIST OF THE 3 X 3 ROTATION MATRICES: 1 ( 1: 1 ) 1.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 1.000000 KPSYM| THE CRYSTAL SYSTEM IS TETRAGONAL WITH 16 OPERATIONS: 1 2[ 10 0] 2[ 01 0] 2[ 00 1] 2[-10 1] 4[ 0-10] 2[ 10 1] 4[ 01 0] -1 -2[ 10 0] -2[ 01 0] -2[ 00 1] -2[-10 1] -4[ 0-10] -2[ 10 1] -4[ 01 0] KPSYM| THE SPACE GROUP OF THE CRYSTAL IS SYMMORPHIC KPSYM| THE POINT GROUP OF THE CRYSTAL IS 4/mmm(d4h) [INDEX=17] KPSYM| NUMBER OF PRIMITIVE CELL: 1 KPSYM| THE POINT GROUP OF THE CRYSTAL CONTAINS THE INVERSION ******************* GENERATION OF SPECIAL POINTS ************************* KPSYM| MONKHORST-PACK PARAMETERS (GENERALIZED) IQ1,IQ2,IQ3: 2 1 2 KPSYM| CONSTANT VECTOR SHIFT (MACDONALD) OF THIS MESH: 0.00000 0.00000 0.00000 KPSYM| SYMMETRIZATION SWITCH: 1 (SYMMETRIZATION OF MONKHORST-PACK MESH) KPSYM| The 1st Brillouin zone is confined by (at most) 3 planes KPSYM| as defined by the +/- halves of the vectors: KPSYM| 1.0000 0.0000 0.0000 KPSYM| 0.0000 0.2922 0.0000 KPSYM| 0.0000 0.0000 1.0000 KPSYM| KPSYM| THE WAVEVECTOR MESH CONTAINS 4 POINTS KPSYM| THE POINTS ARE: 1 0.2500 0.0000 0.2500 2 0.2500 0.0000 -0.2500 3 -0.2500 0.0000 -0.2500 4 -0.2500 0.0000 0.2500 KPSYM| CROSS TABLE RELATING MESH POINTS WITH SPECIAL POINTS: IK -> SK IK -> SK IK -> SK IK -> SK IK -> SK 1 1 2 2 3 1 4 2 KPSYM| 2 SPECIAL POINTS GENERATED WAVEVECTOR K WEIGHT UNFOLDING ROTATIONS 1 0.2500 0.0000 0.2500 2 1 -1 2 0.2500 0.0000 -0.2500 2 1 -1 TOTAL: 4 ******************************************************************************* ** Finished K290 ** ******************************************************************************* Crystal Symmetry Information International Symbol: P1 Point Group Symbol: 1 Schoenflies Symbol: C1^1 Number of Symmetry Operations: 1 K-point Symmetry Information Number of Special K-points: 2 Wavevector Basis Weight 1 -0.25000 0.00000 -0.25000 2 2 -0.25000 0.00000 0.25000 2 K-point Mesh: 2 1 2 Wavevector Basis Special Points Rotation 1 -0.25000 0.00000 -0.25000 1 1 1 2 -0.25000 0.00000 0.25000 2 2 1 3 0.25000 0.00000 -0.25000 2 2 -1 4 0.25000 0.00000 0.25000 1 1 -1 Atom Transformation Table Rot= 1 1 2 3 4 LIBXSMM_VERSION: unconfigured (2147483647) LIBXSMM_TARGET: spr Registry and code: 13 MB Command (PID=1081): /opt/cp2k/build/bin/cp2k.ssmp Ar_layer_gfn2_xz_kp_debug.inp Uptime: 0.336531 s Runtime failure with code -11. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/xTB/regtest-tblite-gfn2/Ar2_chain_gfn2_x_kp_debug.inp.out KPSYM| LIST OF THE ROTATIONS: 1 2 25 26 KPSYM| NONPRIMITIVE TRANSLATIONS: ROT V IN THE BASIS A1, A2, A3 V IN CARTESIAN COORDINATES 1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2 -0.50000 0.02400 0.05100 -4.96998 0.81636 1.73477 25 -0.27400 0.02400 0.05100 -2.72355 0.81636 1.73477 26 0.22600 0.00000 0.00000 2.24643 0.00000 0.00000 KPSYM| ATOM TRANSFORMATION TABLE (MARADUDIN,VOSKO): R AT->AT R AT->AT R AT->AT R AT->AT R AT->AT 1 [Identity] 2 1 2 2 2 1 25 1 2 25 2 1 26 1 1 26 2 2 KPSYM| LIST OF THE 3 X 3 ROTATION MATRICES: 1 ( 1: 1 ) 1.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 1.000000 2 ( 2: 2[ 10 0] ) 1.000000 0.000000 0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 -1.000000 3 (25: -1 ) -1.000000 0.000000 0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 -1.000000 4 (26: -2[ 10 0] ) -1.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 1.000000 KPSYM| THE CRYSTAL SYSTEM IS TETRAGONAL WITH 16 OPERATIONS: 1 2[ 10 0] 2[ 01 0] 2[ 00 1] 2[ 0-11] 2[ 01 1] 4[ 10 0] 4[-10 0] -1 -2[ 10 0] -2[ 01 0] -2[ 00 1] -2[ 0-11] -2[ 01 1] -4[ 10 0] -4[-10 0] KPSYM| THE SPACE GROUP OF THE CRYSTAL IS SYMMORPHIC KPSYM| THE POINT GROUP OF THE CRYSTAL IS 4/mmm(d4h) [INDEX=17] KPSYM| NUMBER OF PRIMITIVE CELL: 1 KPSYM| THE POINT GROUP OF THE CRYSTAL CONTAINS THE INVERSION ******************* GENERATION OF SPECIAL POINTS ************************* KPSYM| MONKHORST-PACK PARAMETERS (GENERALIZED) IQ1,IQ2,IQ3: 2 1 1 KPSYM| CONSTANT VECTOR SHIFT (MACDONALD) OF THIS MESH: 0.00000 0.00000 0.00000 KPSYM| SYMMETRIZATION SWITCH: 1 (SYMMETRIZATION OF MONKHORST-PACK MESH) KPSYM| The 1st Brillouin zone is confined by (at most) 3 planes KPSYM| as defined by the +/- halves of the vectors: KPSYM| 1.0000 0.0000 0.0000 KPSYM| 0.0000 0.2922 0.0000 KPSYM| 0.0000 0.0000 0.2922 KPSYM| KPSYM| THE WAVEVECTOR MESH CONTAINS 2 POINTS KPSYM| THE POINTS ARE: 1 0.2500 0.0000 0.0000 2 -0.2500 0.0000 0.0000 KPSYM| CROSS TABLE RELATING MESH POINTS WITH SPECIAL POINTS: IK -> SK IK -> SK IK -> SK IK -> SK IK -> SK 1 1 2 1 KPSYM| 1 SPECIAL POINTS GENERATED WAVEVECTOR K WEIGHT UNFOLDING ROTATIONS 1 0.2500 0.0000 0.0000 2 1 25 TOTAL: 2 ******************************************************************************* ** Finished K290 ** ******************************************************************************* Crystal Symmetry Information International Symbol: P2_1/m Point Group Symbol: 2/m Schoenflies Symbol: C2h^2 Number of Symmetry Operations: 4 K-point Symmetry Information Number of Special K-points: 1 Wavevector Basis Weight 1 -0.25000 0.00000 0.00000 2 K-point Mesh: 2 1 1 Wavevector Basis Special Points Rotation 1 -0.25000 0.00000 0.00000 1 1 1 2 0.25000 0.00000 0.00000 1 1 -1 Atom Transformation Table Rot= 1 1 2 Rot= 2 2 1 Rot= 25 2 1 Rot= 26 1 2 LIBXSMM_VERSION: unconfigured (2147483647) LIBXSMM_TARGET: spr Registry and code: 13 MB Command (PID=1090): /opt/cp2k/build/bin/cp2k.ssmp Ar2_chain_gfn2_x_kp_debug.inp Uptime: 0.339098 s Runtime failure with code -11. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/xTB/regtest-tblite-gfn2/Ar2_chain_gfn2_y_kp_debug.inp.out Accuracy threshold: 1.00E-06 -------------------------------------------------------- No outer SCF PW_GRID| Information for grid number 1 PW_GRID| Cutoff [a.u.] 1.0 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -7 7 Points: 15 PW_GRID| Bounds 2 -3 2 Points: 6 PW_GRID| Bounds 3 -7 7 Points: 15 PW_GRID| Volume element (a.u.^3) 8.519 Volume (a.u.^3) 11500.7817 PW_GRID| Grid span FULLSPACE POISSON| Solver PERIODIC POISSON| Periodicity XYZ RS_GRID| Information for grid number 1 RS_GRID| Bounds 1 -7 7 Points: 15 RS_GRID| Bounds 2 -3 2 Points: 6 RS_GRID| Bounds 3 -7 7 Points: 15 ******************************************************************************* ** Special K-Point Generation by SPGLIB ** ******************************************************************************* ******************************************************************************* ** Finished SPGLIB ** ******************************************************************************* Crystal Symmetry Information International Symbol: P2_1/m Point Group Symbol: 2/m Schoenflies Symbol: C2h^2 Number of Symmetry Operations: 4 K-point Symmetry Information Number of Special K-points: 1 Wavevector Basis Weight 1 0.00000 -0.25000 0.00000 2 K-point Mesh: 1 2 1 Wavevector Basis Special Points Rotation 1 0.00000 -0.25000 0.00000 1 1 1 2 0.00000 0.25000 0.00000 1 1 -1 Atom Transformation Table Rot= 1 1 2 Rot= 2 2 1 Rot= 3 2 1 Rot= 4 1 2 ******************************************************************************* Kpoints ******************************************************************************* BRILLOUIN| K-point scheme Monkhorst-Pack BRILLOUIN| K-Point grid 1 2 1 BRILLOUIN| K-point symmetry accuracy 0.100000E-07 BRILLOUIN| K-Point point group symmetrization ON BRILLOUIN| Symmetry backend SPGLIB BRILLOUIN| Symmetry reduction method SPGLIB BRILLOUIN| Wavefunction type COMPLEX BRILLOUIN| List of Kpoints [2 Pi/Bohr] 1 BRILLOUIN| Number Weight X Y Z BRILLOUIN| 1 1.00000 0.00000 -0.25000 0.00000 ******************************************************************************* ******************************************************************************* ** Special K-Point Generation by SPGLIB ** ******************************************************************************* ******************************************************************************* ** Finished SPGLIB ** ******************************************************************************* Crystal Symmetry Information International Symbol: P2_1/m Point Group Symbol: 2/m Schoenflies Symbol: C2h^2 Number of Symmetry Operations: 4 K-point Symmetry Information Number of Special K-points: 1 Wavevector Basis Weight 1 0.00000 -0.25000 0.00000 2 K-point Mesh: 1 2 1 Wavevector Basis Special Points Rotation 1 0.00000 -0.25000 0.00000 1 1 1 2 0.00000 0.25000 0.00000 1 1 -1 Atom Transformation Table Rot= 1 1 2 Rot= 2 2 1 Rot= 3 2 1 Rot= 4 1 2 LIBXSMM_VERSION: unconfigured (2147483647) LIBXSMM_TARGET: spr Registry and code: 13 MB Command (PID=1102): /opt/cp2k/build/bin/cp2k.ssmp Ar2_chain_gfn2_y_kp_debug.inp Uptime: 0.332876 s Runtime failure with code -11. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/xTB/regtest-tblite-gfn2/Ar_layer_gfn2_yz_kp_debug.inp.out -------------------------------------------------------- No outer SCF PW_GRID| Information for grid number 1 PW_GRID| Cutoff [a.u.] 1.0 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -7 7 Points: 15 PW_GRID| Bounds 2 -3 2 Points: 6 PW_GRID| Bounds 3 -3 2 Points: 6 PW_GRID| Volume element (a.u.^3) 6.224 Volume (a.u.^3) 3360.7840 PW_GRID| Grid span FULLSPACE POISSON| Solver PERIODIC POISSON| Periodicity XYZ RS_GRID| Information for grid number 1 RS_GRID| Bounds 1 -7 7 Points: 15 RS_GRID| Bounds 2 -3 2 Points: 6 RS_GRID| Bounds 3 -3 2 Points: 6 ******************************************************************************* ** Special K-Point Generation by SPGLIB ** ******************************************************************************* ******************************************************************************* ** Finished SPGLIB ** ******************************************************************************* Crystal Symmetry Information International Symbol: P1 Point Group Symbol: 1 Schoenflies Symbol: C1^1 Number of Symmetry Operations: 1 K-point Symmetry Information Number of Special K-points: 2 Wavevector Basis Weight 1 0.00000 -0.25000 -0.25000 2 2 0.00000 -0.25000 0.25000 2 K-point Mesh: 1 2 2 Wavevector Basis Special Points Rotation 1 0.00000 -0.25000 -0.25000 1 1 1 2 0.00000 -0.25000 0.25000 2 2 1 3 0.00000 0.25000 -0.25000 2 2 -1 4 0.00000 0.25000 0.25000 1 1 -1 Atom Transformation Table Rot= 1 1 2 3 4 ******************************************************************************* Kpoints ******************************************************************************* BRILLOUIN| K-point scheme Monkhorst-Pack BRILLOUIN| K-Point grid 1 2 2 BRILLOUIN| K-point symmetry accuracy 0.100000E-07 BRILLOUIN| K-Point point group symmetrization ON BRILLOUIN| Symmetry backend SPGLIB BRILLOUIN| Symmetry reduction method SPGLIB BRILLOUIN| Wavefunction type COMPLEX BRILLOUIN| List of Kpoints [2 Pi/Bohr] 2 BRILLOUIN| Number Weight X Y Z BRILLOUIN| 1 0.50000 0.00000 -0.25000 -0.25000 BRILLOUIN| 2 0.50000 0.00000 -0.25000 0.25000 ******************************************************************************* ******************************************************************************* ** Special K-Point Generation by SPGLIB ** ******************************************************************************* ******************************************************************************* ** Finished SPGLIB ** ******************************************************************************* Crystal Symmetry Information International Symbol: P1 Point Group Symbol: 1 Schoenflies Symbol: C1^1 Number of Symmetry Operations: 1 K-point Symmetry Information Number of Special K-points: 2 Wavevector Basis Weight 1 0.00000 -0.25000 -0.25000 2 2 0.00000 -0.25000 0.25000 2 K-point Mesh: 1 2 2 Wavevector Basis Special Points Rotation 1 0.00000 -0.25000 -0.25000 1 1 1 2 0.00000 -0.25000 0.25000 2 2 1 3 0.00000 0.25000 -0.25000 2 2 -1 4 0.00000 0.25000 0.25000 1 1 -1 Atom Transformation Table Rot= 1 1 2 3 4 LIBXSMM_VERSION: unconfigured (2147483647) LIBXSMM_TARGET: spr Registry and code: 13 MB Command (PID=1113): /opt/cp2k/build/bin/cp2k.ssmp Ar_layer_gfn2_yz_kp_debug.inp Uptime: 0.380516 s Runtime failure with code -11. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/xTB/regtest-3-spglib/ice_viii_gfn2_kp_spglib_nonsymmorphic.inp.out SCF PARAMETERS Density guess: MOPAC -------------------------------------------------------- max_scf: 300 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-09 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.000000 added MOs 16 0 -------------------------------------------------------- Mixing method: DIRECT_P_MIXING -------------------------------------------------------- Smear method: FERMI_DIRAC Electronic temperature [K]: 300.0 Electronic temperature [a.u.]: 9.50E-04 Accuracy threshold: 1.00E-06 -------------------------------------------------------- No outer SCF ******************************************************************************* ** Special K-Point Generation by SPGLIB ** ******************************************************************************* ******************************************************************************* ** Finished SPGLIB ** ******************************************************************************* Crystal Symmetry Information International Symbol: P4_322 Point Group Symbol: 422 Schoenflies Symbol: D4^7 Number of Symmetry Operations: 8 K-point Symmetry Information Number of Special K-points: 6 Wavevector Basis Weight 1 -0.33333 -0.33333 -0.33333 8 2 -0.33333 -0.33333 0.00000 4 3 -0.33333 0.00000 -0.33333 8 4 -0.33333 0.00000 0.00000 4 5 0.00000 0.00000 -0.33333 2 6 0.00000 0.00000 0.00000 1 K-point Mesh: 3 3 3 Wavevector Basis Special Points Rotation 1 -0.33333 -0.33333 -0.33333 1 1 1 2 -0.33333 -0.33333 0.00000 2 2 1 3 -0.33333 -0.33333 0.33333 1 1 -3 4 -0.33333 0.00000 -0.33333 4 3 1 5 -0.33333 0.00000 0.00000 5 4 1 6 -0.33333 0.00000 0.33333 4 3 -3 7 -0.33333 0.33333 -0.33333 1 1 -7 8 -0.33333 0.33333 0.00000 2 2 5 9 -0.33333 0.33333 0.33333 1 1 5 10 0.00000 -0.33333 -0.33333 4 3 -6 11 0.00000 -0.33333 0.00000 5 4 -6 12 0.00000 -0.33333 0.33333 4 3 8 13 0.00000 0.00000 -0.33333 13 5 1 14 0.00000 0.00000 0.00000 14 6 1 15 0.00000 0.00000 0.33333 13 5 -1 16 0.00000 0.33333 -0.33333 4 3 -8 17 0.00000 0.33333 0.00000 5 4 6 18 0.00000 0.33333 0.33333 4 3 6 19 0.33333 -0.33333 -0.33333 1 1 -5 20 0.33333 -0.33333 0.00000 2 2 -5 21 0.33333 -0.33333 0.33333 1 1 7 22 0.33333 0.00000 -0.33333 4 3 3 23 0.33333 0.00000 0.00000 5 4 -1 24 0.33333 0.00000 0.33333 4 3 -1 25 0.33333 0.33333 -0.33333 1 1 3 26 0.33333 0.33333 0.00000 2 2 -1 27 0.33333 0.33333 0.33333 1 1 -1 Atom Transformation Table Rot= 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Rot= 2 10 3 11 2 9 7 15 6 16 14 4 1 5 12 8 13 19 17 23 21 24 20 18 22 Rot= 3 14 11 4 3 16 15 8 7 13 12 2 10 9 1 6 5 23 19 18 24 22 21 17 20 Rot= 4 12 4 2 11 13 8 6 15 5 1 3 14 16 10 7 9 18 23 17 22 20 24 19 21 Rot= 5 16 6 8 7 14 2 4 3 10 9 15 13 12 5 11 1 24 22 21 23 19 18 20 17 Rot= 6 9 8 15 6 10 4 11 2 1 5 7 16 14 13 3 12 21 24 20 19 17 23 22 18 Rot= 7 5 15 7 8 1 11 3 4 12 13 6 9 10 16 2 14 20 21 22 17 18 19 24 23 Rot= 8 13 7 6 15 12 3 2 11 14 16 8 5 1 9 4 10 22 20 24 18 23 17 21 19 LIBXSMM_VERSION: unconfigured (2147483647) LIBXSMM_TARGET: spr Registry and code: 13 MB Command (PID=11623): /opt/cp2k/build/bin/cp2k.ssmp ice_viii_gfn2_kp_spglib_nonsymmorphic.inp Uptime: 0.668298 s Runtime failure with code -11. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/TEST-2026-07-14_15-01-23/xTB/regtest-3-spglib/ice_ix_gfn2_kp_k290_nonsymmorphic.inp.out Johann V. Pototschnig TOTAL NUMBERS AND MAXIMUM NUMBERS Total number of - Atomic kinds: 2 - Atoms: 36 - Shell sets: 48 - Shells: 48 - Primitive Cartesian functions: 168 - Cartesian basis functions: 72 - Spherical basis functions: 72 Maximum angular momentum of the orbital basis functions: 1 SCF PARAMETERS Density guess: MOPAC -------------------------------------------------------- max_scf: 300 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-09 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.000000 added MOs 24 0 -------------------------------------------------------- Mixing method: DIRECT_P_MIXING -------------------------------------------------------- Smear method: FERMI_DIRAC Electronic temperature [K]: 300.0 Electronic temperature [a.u.]: 9.50E-04 Accuracy threshold: 1.00E-06 -------------------------------------------------------- No outer SCF Crystal Symmetry Information International Symbol: P1 Point Group Symbol: 1 Schoenflies Symbol: C1^1 Number of Symmetry Operations: 1 K-point Symmetry Information Number of Special K-points: 14 Wavevector Basis Weight 1 -0.33333 -0.33333 -0.33333 2 2 -0.33333 -0.33333 0.00000 2 3 -0.33333 -0.33333 0.33333 2 4 -0.33333 0.00000 -0.33333 2 5 -0.33333 0.00000 0.00000 2 6 -0.33333 0.00000 0.33333 2 7 -0.33333 0.33333 -0.33333 2 8 -0.33333 0.33333 0.00000 2 9 -0.33333 0.33333 0.33333 2 10 0.00000 -0.33333 -0.33333 2 11 0.00000 -0.33333 0.00000 2 12 0.00000 -0.33333 0.33333 2 13 0.00000 0.00000 -0.33333 2 14 0.00000 0.00000 0.00000 1 K-point Mesh: 3 3 3 Wavevector Basis Special Points Rotation 1 -0.33333 -0.33333 -0.33333 1 1 1 2 -0.33333 -0.33333 0.00000 2 2 1 3 -0.33333 -0.33333 0.33333 3 3 1 4 -0.33333 0.00000 -0.33333 4 4 1 5 -0.33333 0.00000 0.00000 5 5 1 6 -0.33333 0.00000 0.33333 6 6 1 7 -0.33333 0.33333 -0.33333 7 7 1 8 -0.33333 0.33333 0.00000 8 8 1 9 -0.33333 0.33333 0.33333 9 9 1 10 0.00000 -0.33333 -0.33333 10 10 1 11 0.00000 -0.33333 0.00000 11 11 1 12 0.00000 -0.33333 0.33333 12 12 1 13 0.00000 0.00000 -0.33333 13 13 1 14 0.00000 0.00000 0.00000 14 14 1 15 0.00000 0.00000 0.33333 13 13 2 16 0.00000 0.33333 -0.33333 12 12 2 17 0.00000 0.33333 0.00000 11 11 2 18 0.00000 0.33333 0.33333 10 10 2 19 0.33333 -0.33333 -0.33333 9 9 2 20 0.33333 -0.33333 0.00000 8 8 2 21 0.33333 -0.33333 0.33333 7 7 2 22 0.33333 0.00000 -0.33333 6 6 2 23 0.33333 0.00000 0.00000 5 5 2 24 0.33333 0.00000 0.33333 4 4 2 25 0.33333 0.33333 -0.33333 3 3 2 26 0.33333 0.33333 0.00000 2 2 2 27 0.33333 0.33333 0.33333 1 1 2 LIBXSMM_VERSION: unconfigured (2147483647) LIBXSMM_TARGET: spr Registry and code: 13 MB Command (PID=11632): /opt/cp2k/build/bin/cp2k.ssmp ice_ix_gfn2_kp_k290_nonsymmorphic.inp Uptime: 0.616330 s Runtime failure with code -11. ------------------------------- Timings -------------------------------- Plot: name="timings", title="Timing Distribution", ylabel="time [s]" PlotPoint: name="100th_percentile", plot="timings", label="100th %ile", y=52.01, yerr=0.0 PlotPoint: name="99th_percentile", plot="timings", label="99th %ile", y=14.68, yerr=0.0 PlotPoint: name="98th_percentile", plot="timings", label="98th %ile", y=12.37, yerr=0.0 PlotPoint: name="95th_percentile", plot="timings", label="95th %ile", y=9.03, yerr=0.0 PlotPoint: name="90th_percentile", plot="timings", label="90th %ile", y=6.77, yerr=0.0 PlotPoint: name="80th_percentile", plot="timings", label="80th %ile", y=4.46, yerr=0.0 ------------------------------- Summary -------------------------------- Number of FAILED tests 23 Number of WRONG tests 0 Number of CORRECT tests 5453 Total number of tests 5476 Summary: correct: 5453 / 5476; failed: 23; 21min Status: FAILED *************************** Testing ended ****************************** + exit 0 ---> Removed intermediate container fae4300c6fa1 ---> a975ac7ed207 Step 41/42 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Running in 20668479e4dd ---> Removed intermediate container 20668479e4dd ---> d75bf5cc5080 Step 42/42 : ENTRYPOINT [] ---> Running in 2aa61a9dd799 ---> Removed intermediate container 2aa61a9dd799 ---> 193afcefb444 [Warning] One or more build-args [GIT_COMMIT_SHA SPACK_CACHE] were not consumed Successfully built 193afcefb444 Successfully tagged us-central1-docker.pkg.dev/cp2k-org-project/cp2kci/img_cp2k-intel-ifort-ssmp:master Pushing new image... done. #################### Running Image cp2k-intel-ifort-ssmp #################### EndDate: 2026-07-14 15:24:46+00:00